LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.63909 3.63909 3.63909 Created orthogonal box = (0 0 0) to (4.45695 2.57322 121.86) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9426 5.14644 6.30308 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 1 1 26 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) = 4.409 | 4.409 | 4.409 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -379.83007 -379.83007 -276.56572 -1671.0623 -1671.0623 2512.4275 -379.83007 0 100 -379.97553 -379.97553 234.8653 69.330522 69.330522 565.93486 -379.97553 0 200 -379.98341 -379.98341 -154.18511 -232.16406 -232.16406 1.7727869 -379.98341 0 300 -379.98618 -379.98618 -105.09313 -166.42832 -166.42832 17.577253 -379.98618 0 400 -379.98944 -379.98944 -6.0786012 -6.9699735 23.946455 -35.212285 -379.98944 0 500 -379.99132 -379.99132 0.73988386 -1.6568103 5.1980948 -1.3216329 -379.99132 0 600 -380.4365 -380.4365 1473.1596 392.80111 3977.061 49.616582 -380.4365 0 700 -380.74984 -380.74984 97.036773 -152.67614 -55.747502 499.53396 -380.74984 0 800 -380.78039 -380.78039 -66.913712 206.73233 496.11444 -903.58791 -380.78039 0 900 -380.79593 -380.79593 240.86228 170.49054 173.21515 378.88114 -380.79593 0 1000 -380.80074 -380.80074 146.6956 250.40217 258.69036 -69.005739 -380.80074 0 1100 -380.80406 -380.80406 -23.138693 -45.503094 47.833788 -71.746772 -380.80406 0 1200 -380.80827 -380.80827 87.435997 1.0218173 16.540721 244.74545 -380.80827 0 1300 -380.81028 -380.81028 41.257152 17.94967 15.68812 90.133666 -380.81028 0 1400 -380.8149 -380.8149 117.18588 -24.726789 -49.356016 425.64046 -380.8149 0 1500 -380.81863 -380.81863 68.02768 103.59843 50.426553 50.05806 -380.81863 0 1600 -380.82017 -380.82017 113.36468 252.57562 -129.63576 217.15418 -380.82017 0 1700 -380.82212 -380.82212 6.3841726 5.9241588 7.6370102 5.5913487 -380.82212 0 1800 -380.8222 -380.8222 4.0867346 6.7605423 -1.0283802 6.5280416 -380.8222 0 1900 -380.82237 -380.82237 -20.004332 -16.134058 19.592659 -63.471597 -380.82237 0 2000 -380.82242 -380.82242 -0.70259765 -0.58359175 -1.0324463 -0.49175492 -380.82242 0 2100 -380.82242 -380.82242 -0.12156575 0.099377751 -0.69201002 0.22793502 -380.82242 0 2200 -380.82242 -380.82242 0.3796885 0.041586914 1.6643299 -0.56685134 -380.82242 0 2300 -380.82242 -380.82242 0.1038311 0.20936949 0.32701778 -0.22489398 -380.82242 0 2400 -380.82242 -380.82242 -0.68103673 -1.2199226 -1.4445131 0.62132555 -380.82242 0 2500 -380.82242 -380.82242 0.43626919 0.030597543 0.542533 0.73567703 -380.82242 0 2600 -380.82242 -380.82242 -0.13665117 -0.05125283 -0.053542172 -0.30515851 -380.82242 0 2700 -380.82242 -380.82242 -0.090345838 -0.10052329 -0.11232138 -0.058192848 -380.82242 0 2800 -380.82242 -380.82242 -0.14499386 -0.16862389 -0.18850831 -0.077849373 -380.82242 0 2900 -380.82242 -380.82242 0.12381511 0.15500964 0.14401858 0.072417102 -380.82242 0 3000 -380.82242 -380.82242 0.0037856472 -0.044282664 -0.016797128 0.072436734 -380.82242 0 3021 -380.82242 -380.82242 -0.02363798 -0.033451444 -0.060350407 0.02288791 -380.82242 0 Loop time of 6.55543 on 1 procs for 3021 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.830073616 -380.822418592 -380.822418592 Force two-norm initial, final = 3.1784 6.76257e-05 Force max component initial, final = 2.19158 5.2808e-05 Final line search alpha, max atom move = 1 5.2808e-05 Iterations, force evaluations = 3021 6041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5708 | 4.5708 | 4.5708 | 0.0 | 69.73 Neigh | 1.4212 | 1.4212 | 1.4212 | 0.0 | 21.68 Comm | 0.2019 | 0.2019 | 0.2019 | 0.0 | 3.08 Output | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3608 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5928 ave 5928 max 5928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36174 ave 36174 max 36174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36174 Ave neighs/atom = 311.845 Neighbor list builds = 1982 Dangerous builds = 1526 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3021 -380.76278 -380.76278 8.7326014 -3712.4628 3523.0812 215.57942 -380.76278 0 3100 -380.78466 -380.78466 -60.01478 16.920528 -40.589948 -156.37492 -380.78466 0 3200 -380.78497 -380.78497 -28.193407 -13.630872 -32.617224 -38.332125 -380.78497 0 3300 -380.78509 -380.78509 7.9473886 11.270982 31.085753 -18.514569 -380.78509 0 3400 -380.7852 -380.7852 -10.301808 -12.419739 -9.6275138 -8.8581727 -380.7852 0 3500 -380.78544 -380.78544 5.36402 -3.8567766 15.657701 4.2911358 -380.78544 0 3600 -380.7855 -380.7855 41.154374 30.653973 44.55286 48.256289 -380.7855 0 3700 -380.78551 -380.78551 10.509816 7.7713506 13.374505 10.383592 -380.78551 0 3800 -380.78552 -380.78552 -0.71283042 -0.44620093 -0.50205306 -1.1902373 -380.78552 0 3900 -380.78553 -380.78553 2.481221 0.18644596 7.4276951 -0.17047816 -380.78553 0 4000 -380.78553 -380.78553 -0.52818486 -2.9632449 -1.8449402 3.2236305 -380.78553 0 4100 -380.78553 -380.78553 -0.27356024 -1.22819 0.048567851 0.35894138 -380.78553 0 4200 -380.78554 -380.78554 0.53441649 0.56136821 -0.699562 1.7414433 -380.78554 0 4300 -380.78554 -380.78554 -2.9823332 -0.60675257 -2.8688789 -5.471368 -380.78554 0 4400 -380.78554 -380.78554 0.5929465 1.0969801 0.1005093 0.58135013 -380.78554 0 4500 -380.78554 -380.78554 0.51259778 0.5411751 0.49652415 0.50009407 -380.78554 0 4600 -380.78554 -380.78554 -0.21559405 -0.14000268 0.04339288 -0.55017236 -380.78554 0 4700 -380.78554 -380.78554 -0.0091024946 -0.017104684 -0.017221071 0.0070182717 -380.78554 0 4800 -380.78554 -380.78554 -0.17560404 -0.16691262 -0.12569009 -0.23420942 -380.78554 0 4900 -380.78554 -380.78554 0.0090301123 0.038309636 -0.0087762384 -0.0024430606 -380.78554 0 4918 -380.78554 -380.78554 -0.013780454 -0.015947086 0.023735811 -0.049130086 -380.78554 0 Loop time of 3.62052 on 1 procs for 1897 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.762778359 -380.785537289 -380.785537289 Force two-norm initial, final = 4.4746 4.9714e-05 Force max component initial, final = 3.23944 4.28609e-05 Final line search alpha, max atom move = 1 4.28609e-05 Iterations, force evaluations = 1897 3794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9471 | 2.9471 | 2.9471 | 0.0 | 81.40 Neigh | 0.3495 | 0.3495 | 0.3495 | 0.0 | 9.65 Comm | 0.094419 | 0.094419 | 0.094419 | 0.0 | 2.61 Output | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.229 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 491 Dangerous builds = 281 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4918 -380.78554 -380.78554 -0.013780454 -0.015947086 0.023735811 -0.049130086 -380.78554 0 4942 -380.78554 -380.78554 -5.8604557e-05 0.00011705964 -0.00026941764 -2.3455678e-05 -380.78554 0 Loop time of 0.0410411 on 1 procs for 24 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 = -380.785537289 -380.785537289 -380.785537289 Force two-norm initial, final = 4.96637e-05 5.24554e-07 Force max component initial, final = 4.28649e-05 2.35061e-07 Final line search alpha, max atom move = 1 2.35061e-07 Iterations, force evaluations = 24 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037259 | 0.037259 | 0.037259 | 0.0 | 90.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 2.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.3365e-05 | 2.3365e-05 | 2.3365e-05 | 0.0 | 0.06 Other | | 0.002862 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 4942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4942 -380.77311 -380.77311 94.053709 -289.09039 481.96232 89.289195 -380.77311 0 5000 -380.77324 -380.77324 -0.27934011 0.55850924 1.7422646 -3.1387942 -380.77324 0 5100 -380.77325 -380.77325 0.30870372 1.3161149 0.86711027 -1.257114 -380.77325 0 5200 -380.77325 -380.77325 -0.12478105 -0.16836882 -0.13530455 -0.070669773 -380.77325 0 5267 -380.77325 -380.77325 0.0097707067 0.031141832 0.055359059 -0.057188771 -380.77325 0 Loop time of 0.571733 on 1 procs for 325 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.77310758 -380.773245816 -380.773245816 Force two-norm initial, final = 0.496728 8.36258e-05 Force max component initial, final = 0.420501 4.98983e-05 Final line search alpha, max atom move = 1 4.98983e-05 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51499 | 0.51499 | 0.51499 | 0.0 | 90.07 Neigh | 0.0041299 | 0.0041299 | 0.0041299 | 0.0 | 0.72 Comm | 0.012664 | 0.012664 | 0.012664 | 0.0 | 2.22 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.06 Other | | 0.03955 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 5267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5267 -380.73779 -380.73779 267.77384 -21.250512 561.62275 262.9493 -380.73779 0 5300 -380.73802 -380.73802 -3.4684709 -1.2155041 -10.596027 1.4061184 -380.73802 0 5400 -380.73803 -380.73803 0.18855841 0.71294684 1.4925576 -1.6398292 -380.73803 0 5500 -380.73803 -380.73803 -1.8317438 -2.1427583 -1.7584873 -1.5939857 -380.73803 0 5600 -380.73803 -380.73803 0.69254701 0.87141464 0.66673198 0.5394944 -380.73803 0 5700 -380.73803 -380.73803 -0.20266954 -0.19204665 -0.19474708 -0.22121489 -380.73803 0 5800 -380.73803 -380.73803 0.0002291765 0.00013119026 -0.00018140186 0.00073774111 -380.73803 0 5900 -380.73803 -380.73803 8.0743005e-05 0.00022462261 9.6492677e-05 -7.8886276e-05 -380.73803 0 6000 -380.73803 -380.73803 4.7902819e-07 4.5958532e-07 5.0234919e-07 4.7515007e-07 -380.73803 0 6100 -380.73803 -380.73803 -1.4821936e-09 -3.8132706e-10 -3.4181119e-09 -6.471419e-10 -380.73803 0 6155 -380.73803 -380.73803 5.1415339e-10 -1.2877196e-09 7.0186435e-10 2.1283154e-09 -380.73803 0 Loop time of 1.52689 on 1 procs for 888 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.737794884 -380.738033154 -380.738033154 Force two-norm initial, final = 0.542545 3.46509e-12 Force max component initial, final = 0.490036 1.85727e-12 Final line search alpha, max atom move = 1 1.85727e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3713 | 1.3713 | 1.3713 | 0.0 | 89.81 Neigh | 0.017088 | 0.017088 | 0.017088 | 0.0 | 1.12 Comm | 0.033947 | 0.033947 | 0.033947 | 0.0 | 2.22 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.06 Other | | 0.1035 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 6155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6155 -380.68425 -380.68425 389.39207 155.44719 583.06154 429.66748 -380.68425 0 6200 -380.68478 -380.68478 4.75656 -9.1303479 -0.52168624 23.921714 -380.68478 0 6300 -380.68482 -380.68482 -0.44430793 0.046875823 -0.53458692 -0.84521268 -380.68482 0 6400 -380.68482 -380.68482 -1.0594207 -0.59290008 -0.43803817 -2.1473239 -380.68482 0 6500 -380.68482 -380.68482 -0.32703503 -0.59454494 -0.309693 -0.07686716 -380.68482 0 6600 -380.68482 -380.68482 -0.52589008 -0.35875921 -0.61324568 -0.60566534 -380.68482 0 6700 -380.68482 -380.68482 0.097168095 0.14836265 -0.20671653 0.34985816 -380.68482 0 6764 -380.68482 -380.68482 0.14561397 0.16403316 0.1045674 0.16824134 -380.68482 0 Loop time of 1.06447 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 = -380.684248559 -380.684818813 -380.684818813 Force two-norm initial, final = 0.649954 0.00023261 Force max component initial, final = 0.508838 0.000146847 Final line search alpha, max atom move = 1 0.000146847 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93773 | 0.93773 | 0.93773 | 0.0 | 88.09 Neigh | 0.031381 | 0.031381 | 0.031381 | 0.0 | 2.95 Comm | 0.024321 | 0.024321 | 0.024321 | 0.0 | 2.28 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.06 Other | | 0.07024 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 6764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6764 -380.62122 -380.62122 405.74165 125.23155 529.83095 562.16244 -380.62122 0 6800 -380.62232 -380.62232 -0.28713384 -8.3884074 -9.2316994 16.758705 -380.62232 0 6900 -380.62237 -380.62237 6.2874168 5.5875107 7.8147808 5.4599588 -380.62237 0 7000 -380.62237 -380.62237 0.25187875 -0.43276737 1.0539907 0.13441297 -380.62237 0 7100 -380.62237 -380.62237 0.0099244079 0.088410721 -0.079022182 0.020384685 -380.62237 0 7200 -380.62237 -380.62237 -0.037899407 -0.070028112 0.028817972 -0.072488081 -380.62237 0 7264 -380.62237 -380.62237 -0.045088003 -0.026050424 -0.051306812 -0.057906772 -380.62237 0 Loop time of 0.878975 on 1 procs for 500 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.621222878 -380.62236992 -380.62236992 Force two-norm initial, final = 0.690747 7.71787e-05 Force max component initial, final = 0.490735 5.05538e-05 Final line search alpha, max atom move = 1 5.05538e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7716 | 0.7716 | 0.7716 | 0.0 | 87.78 Neigh | 0.028268 | 0.028268 | 0.028268 | 0.0 | 3.22 Comm | 0.020262 | 0.020262 | 0.020262 | 0.0 | 2.31 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.06 Other | | 0.05821 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 7264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7264 -380.55676 -380.55676 223.31665 -271.13833 411.66199 529.42629 -380.55676 0 7300 -380.55784 -380.55784 2.3322756 5.2232602 4.1279774 -2.3544107 -380.55784 0 7400 -380.55791 -380.55791 2.4294819 1.1751989 1.1603052 4.9529415 -380.55791 0 7500 -380.55791 -380.55791 -0.031289799 -0.2426005 0.87600594 -0.72727484 -380.55791 0 7600 -380.55791 -380.55791 0.036731224 -0.0053694154 0.056335817 0.05922727 -380.55791 0 7700 -380.55791 -380.55791 0.0007046651 -0.0023715012 -0.0048794235 0.00936492 -380.55791 0 7800 -380.55791 -380.55791 -0.00016991507 -0.00017328343 -0.00013872046 -0.00019774131 -380.55791 0 7900 -380.55791 -380.55791 1.4191018e-06 1.5620313e-06 2.4966481e-06 1.9862587e-07 -380.55791 0 7975 -380.55791 -380.55791 8.9222498e-10 -1.0133288e-08 5.4547142e-10 1.2264492e-08 -380.55791 0 Loop time of 1.29233 on 1 procs for 711 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.556762888 -380.557913542 -380.557913542 Force two-norm initial, final = 0.639253 1.68009e-11 Force max component initial, final = 0.462297 1.07085e-11 Final line search alpha, max atom move = 1 1.07085e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0875 | 1.0875 | 1.0875 | 0.0 | 84.15 Neigh | 0.090221 | 0.090221 | 0.090221 | 0.0 | 6.98 Comm | 0.03177 | 0.03177 | 0.03177 | 0.0 | 2.46 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.06 Other | | 0.08194 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36070 ave 36070 max 36070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36070 Ave neighs/atom = 310.948 Neighbor list builds = 130 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7975 -380.49486 -380.49486 57.416677 -548.26157 290.81051 429.70109 -380.49486 0 8000 -380.49561 -380.49561 -11.881413 0.29417082 -51.18044 15.242032 -380.49561 0 8100 -380.49571 -380.49571 1.429454 2.2698375 -3.7678675 5.7863919 -380.49571 0 8200 -380.49571 -380.49571 -0.001106414 -0.1229587 -0.099381683 0.21902114 -380.49571 0 8300 -380.49571 -380.49571 0.062250566 0.035192025 0.044782539 0.10677713 -380.49571 0 8400 -380.49571 -380.49571 -0.011546968 -0.012977345 -0.0084329414 -0.013230617 -380.49571 0 8500 -380.49571 -380.49571 -0.0001882657 -0.00020218513 -0.00069837246 0.00033576048 -380.49571 0 8600 -380.49571 -380.49571 -9.859923e-06 -1.705825e-05 -3.900349e-06 -8.6211703e-06 -380.49571 0 8700 -380.49571 -380.49571 -1.8843042e-06 1.9957845e-06 -7.0891452e-07 -6.9397825e-06 -380.49571 0 8800 -380.49571 -380.49571 -2.5711814e-09 -3.197677e-09 2.3529379e-09 -6.8688051e-09 -380.49571 0 8859 -380.49571 -380.49571 -2.7125546e-09 -5.1384623e-09 -2.276071e-09 -7.2313044e-10 -380.49571 0 Loop time of 1.50542 on 1 procs for 884 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.494864711 -380.495709977 -380.495709977 Force two-norm initial, final = 0.663621 5.08825e-12 Force max component initial, final = 0.478831 4.48981e-12 Final line search alpha, max atom move = 1 4.48981e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3369 | 1.3369 | 1.3369 | 0.0 | 88.81 Neigh | 0.034023 | 0.034023 | 0.034023 | 0.0 | 2.26 Comm | 0.033996 | 0.033996 | 0.033996 | 0.0 | 2.26 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.06 Other | | 0.09935 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36006 ave 36006 max 36006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36006 Ave neighs/atom = 310.397 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 : 8859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8859 -380.44424 -380.44424 14.032872 -476.85631 183.41727 335.53767 -380.44424 0 8900 -380.44472 -380.44472 -55.572921 -36.674035 -138.97849 8.9337568 -380.44472 0 9000 -380.44477 -380.44477 -1.3227199 -13.525317 0.68851816 8.8686386 -380.44477 0 9100 -380.44477 -380.44477 0.1122318 -0.48680833 -0.73233676 1.5558405 -380.44477 0 9200 -380.44477 -380.44477 0.090609747 0.036889937 0.14413615 0.090803152 -380.44477 0 9257 -380.44477 -380.44477 -0.008374403 -0.015323285 -0.0022137633 -0.0075861612 -380.44477 0 Loop time of 0.739525 on 1 procs for 398 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.444242906 -380.444771581 -380.444771581 Force two-norm initial, final = 0.536869 1.53309e-05 Force max component initial, final = 0.416501 1.33886e-05 Final line search alpha, max atom move = 1 1.33886e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62923 | 0.62923 | 0.62923 | 0.0 | 85.09 Neigh | 0.044048 | 0.044048 | 0.044048 | 0.0 | 5.96 Comm | 0.017848 | 0.017848 | 0.017848 | 0.0 | 2.41 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.06 Other | | 0.04789 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 9257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9257 -380.41467 -380.41467 5.5893284 -263.63248 73.147448 207.25302 -380.41467 0 9300 -380.41484 -380.41484 -1.1773119 -11.442416 -3.840688 11.751169 -380.41484 0 9400 -380.41486 -380.41486 3.1280228 3.1850542 5.4134395 0.78557467 -380.41486 0 9500 -380.41486 -380.41486 0.039030905 0.10116613 0.062803012 -0.046876428 -380.41486 0 9600 -380.41486 -380.41486 0.033908518 0.077069089 0.031926002 -0.0072695371 -380.41486 0 9700 -380.41486 -380.41486 -0.00091099647 -0.00047290947 -0.0005348994 -0.0017251806 -380.41486 0 9800 -380.41486 -380.41486 -7.4114172e-07 -5.6803164e-07 -7.141485e-07 -9.41245e-07 -380.41486 0 9849 -380.41486 -380.41486 1.6818725e-06 1.8188526e-06 1.9569911e-06 1.2697738e-06 -380.41486 0 Loop time of 1.06509 on 1 procs for 592 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.414665047 -380.414856784 -380.414856784 Force two-norm initial, final = 0.301481 2.59182e-09 Force max component initial, final = 0.230276 1.70937e-09 Final line search alpha, max atom move = 1 1.70937e-09 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93565 | 0.93565 | 0.93565 | 0.0 | 87.85 Neigh | 0.032801 | 0.032801 | 0.032801 | 0.0 | 3.08 Comm | 0.024576 | 0.024576 | 0.024576 | 0.0 | 2.31 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.06 Other | | 0.07125 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 9849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9849 -380.41151 -380.41151 -8.0389869 -17.262509 -40.886428 34.031976 -380.41151 0 9900 -380.41153 -380.41153 1.0976616 -3.23401 -0.095659632 6.6226543 -380.41153 0 10000 -380.41154 -380.41154 -1.8091058 -2.2853913 -1.2861295 -1.8557967 -380.41154 0 10100 -380.41154 -380.41154 0.0024006368 -0.03853458 -0.0077750882 0.053511579 -380.41154 0 10200 -380.41154 -380.41154 -0.015721197 -0.019821519 -0.017822943 -0.0095191297 -380.41154 0 10300 -380.41154 -380.41154 0.0007433308 0.00078823993 0.00063296151 0.00080879096 -380.41154 0 10400 -380.41154 -380.41154 8.0891396e-07 7.8981009e-08 1.149205e-06 1.1985558e-06 -380.41154 0 10500 -380.41154 -380.41154 -4.5265067e-08 -1.3782518e-07 -2.8415462e-07 2.861846e-07 -380.41154 0 10600 -380.41154 -380.41154 8.8180114e-09 -3.431583e-09 2.0933807e-08 8.9518099e-09 -380.41154 0 10622 -380.41154 -380.41154 -7.0087951e-10 4.3222352e-10 -6.0440638e-10 -1.9304557e-09 -380.41154 0 Loop time of 1.34596 on 1 procs for 773 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.411509462 -380.41153915 -380.41153915 Force two-norm initial, final = 0.0508575 4.37247e-12 Force max component initial, final = 0.0357144 1.68621e-12 Final line search alpha, max atom move = 1 1.68621e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2091 | 1.2091 | 1.2091 | 0.0 | 89.83 Neigh | 0.01505 | 0.01505 | 0.01505 | 0.0 | 1.12 Comm | 0.029803 | 0.029803 | 0.029803 | 0.0 | 2.21 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.06 Other | | 0.09098 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10622 -380.43425 -380.43425 -37.394962 217.65652 -157.71964 -172.12176 -380.43425 0 10700 -380.43445 -380.43445 2.5908409 2.5275046 3.0315942 2.2134238 -380.43445 0 10800 -380.43446 -380.43446 0.40724399 -0.66368446 0.98920889 0.89620754 -380.43446 0 10900 -380.43446 -380.43446 -0.015576318 -0.02757693 0.024510441 -0.043662465 -380.43446 0 11000 -380.43446 -380.43446 -0.0033760657 -0.010080608 -0.012660863 0.012613274 -380.43446 0 11100 -380.43446 -380.43446 0.0021622939 0.0014228905 0.0024148545 0.0026491366 -380.43446 0 11146 -380.43446 -380.43446 -0.00029267377 -0.000375329 -0.0020856423 0.00158295 -380.43446 0 Loop time of 0.913713 on 1 procs for 524 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.434245747 -380.4344602 -380.4344602 Force two-norm initial, final = 0.281806 3.47187e-06 Force max component initial, final = 0.190123 1.82186e-06 Final line search alpha, max atom move = 1 1.82186e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82347 | 0.82347 | 0.82347 | 0.0 | 90.12 Neigh | 0.0079985 | 0.0079985 | 0.0079985 | 0.0 | 0.88 Comm | 0.020436 | 0.020436 | 0.020436 | 0.0 | 2.24 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.06 Other | | 0.06116 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11146 -380.4772 -380.4772 -93.079807 383.63956 -275.58563 -387.29336 -380.4772 0 11200 -380.47786 -380.47786 5.4510164 -40.832796 18.634615 38.551231 -380.47786 0 11300 -380.47789 -380.47789 -2.1915687 -2.9244523 -1.8086333 -1.8416204 -380.47789 0 11400 -380.47789 -380.47789 -0.20891129 -0.69893328 -0.60483556 0.67703497 -380.47789 0 11500 -380.47789 -380.47789 0.026131232 0.024113308 0.027676437 0.026603951 -380.47789 0 11600 -380.47789 -380.47789 0.00010773556 0.00044521715 -0.0014348277 0.0013128173 -380.47789 0 11689 -380.47789 -380.47789 -2.573535e-06 -3.8581352e-05 2.1789118e-06 2.8681835e-05 -380.47789 0 Loop time of 0.978519 on 1 procs for 543 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.477203415 -380.477891662 -380.477891662 Force two-norm initial, final = 0.538325 4.5604e-08 Force max component initial, final = 0.338282 3.36866e-08 Final line search alpha, max atom move = 1 3.36866e-08 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84983 | 0.84983 | 0.84983 | 0.0 | 86.85 Neigh | 0.042573 | 0.042573 | 0.042573 | 0.0 | 4.35 Comm | 0.022528 | 0.022528 | 0.022528 | 0.0 | 2.30 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.06 Other | | 0.06286 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 11689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11689 -380.53245 -380.53245 -229.20994 315.79117 -402.21022 -601.21077 -380.53245 0 11700 -380.5333 -380.5333 106.26333 195.24159 -30.731759 154.28016 -380.5333 0 11800 -380.53374 -380.53374 -0.74866046 -5.6500129 -2.7825693 6.1866009 -380.53374 0 11900 -380.53375 -380.53375 0.62996724 -1.1284115 1.2470445 1.7712687 -380.53375 0 12000 -380.53375 -380.53375 0.26243898 1.1518168 0.13421697 -0.4987168 -380.53375 0 12100 -380.53375 -380.53375 -0.07350625 -0.09306238 -0.072998847 -0.054457525 -380.53375 0 12200 -380.53375 -380.53375 -0.00028753609 -0.0016278103 -0.00043398785 0.0011991899 -380.53375 0 12300 -380.53375 -380.53375 -5.5778131e-06 1.1571042e-06 -1.0705096e-05 -7.1854474e-06 -380.53375 0 12400 -380.53375 -380.53375 -3.0792456e-07 1.1830265e-07 -1.6629433e-07 -8.7578202e-07 -380.53375 0 12422 -380.53375 -380.53375 -3.6974839e-08 -4.6303194e-08 -1.8387907e-08 -4.6233415e-08 -380.53375 0 Loop time of 1.32631 on 1 procs for 733 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.532448928 -380.533747706 -380.533747706 Force two-norm initial, final = 0.697002 6.34803e-11 Force max component initial, final = 0.525077 4.04212e-11 Final line search alpha, max atom move = 1 4.04212e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1577 | 1.1577 | 1.1577 | 0.0 | 87.29 Neigh | 0.051179 | 0.051179 | 0.051179 | 0.0 | 3.86 Comm | 0.030328 | 0.030328 | 0.030328 | 0.0 | 2.29 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.06 Other | | 0.08613 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 12422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12422 -380.59476 -380.59476 -445.06034 -39.094762 -540.46608 -755.62019 -380.59476 0 12500 -380.59644 -380.59644 23.890469 28.012231 29.446058 14.213117 -380.59644 0 12600 -380.59647 -380.59647 0.78292578 0.87216352 1.0324118 0.44420203 -380.59647 0 12700 -380.59647 -380.59647 0.22342839 0.17522138 0.16245918 0.33260461 -380.59647 0 12800 -380.59647 -380.59647 0.0078801628 0.016254192 0.013017767 -0.0056314706 -380.59647 0 12900 -380.59647 -380.59647 -0.00011957739 -0.00086813039 2.5296548e-05 0.00048410168 -380.59647 0 13000 -380.59647 -380.59647 -3.2477054e-07 -2.5240546e-06 7.9761681e-07 7.5212618e-07 -380.59647 0 13100 -380.59647 -380.59647 1.157055e-09 -2.4713872e-08 2.0414736e-08 7.7703008e-09 -380.59647 0 13147 -380.59647 -380.59647 1.4522851e-08 1.0536502e-08 2.1207953e-08 1.1824097e-08 -380.59647 0 Loop time of 1.3737 on 1 procs for 725 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.594762747 -380.596468612 -380.596468612 Force two-norm initial, final = 0.821957 2.39583e-11 Force max component initial, final = 0.659811 1.85161e-11 Final line search alpha, max atom move = 1 1.85161e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.151 | 1.151 | 1.151 | 0.0 | 83.79 Neigh | 0.1032 | 0.1032 | 0.1032 | 0.0 | 7.51 Comm | 0.033414 | 0.033414 | 0.033414 | 0.0 | 2.43 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.05 Other | | 0.08528 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 140 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13147 -380.65701 -380.65701 -465.62367 -113.13527 -633.3728 -650.36294 -380.65701 0 13200 -380.65801 -380.65801 9.6978066 9.2532688 6.1830696 13.657081 -380.65801 0 13300 -380.65806 -380.65806 5.0760255 1.9442335 6.9470405 6.3368025 -380.65806 0 13400 -380.65807 -380.65807 1.8336409 2.3213183 2.0045991 1.1750053 -380.65807 0 13500 -380.65807 -380.65807 0.08426663 1.895084 -1.5658384 -0.076445722 -380.65807 0 13600 -380.65807 -380.65807 0.00078354484 -0.003643876 0.0072765208 -0.0012820103 -380.65807 0 13700 -380.65807 -380.65807 -0.015312655 -0.010182625 -0.01828524 -0.017470101 -380.65807 0 13800 -380.65807 -380.65807 -0.00088766681 0.0026081323 0.0023252731 -0.0075964058 -380.65807 0 13900 -380.65807 -380.65807 2.3242679e-05 2.2761852e-05 2.2625827e-05 2.4340357e-05 -380.65807 0 14000 -380.65807 -380.65807 1.6048091e-08 2.7086107e-09 3.6517979e-08 8.9176832e-09 -380.65807 0 14022 -380.65807 -380.65807 -1.1510735e-09 -4.0183839e-09 -5.4859615e-10 1.1137596e-09 -380.65807 0 Loop time of 1.63576 on 1 procs for 875 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.657008057 -380.658067702 -380.658067702 Force two-norm initial, final = 0.804981 9.92119e-12 Force max component initial, final = 0.567726 3.50636e-12 Final line search alpha, max atom move = 1 3.50636e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4143 | 1.4143 | 1.4143 | 0.0 | 86.46 Neigh | 0.077499 | 0.077499 | 0.077499 | 0.0 | 4.74 Comm | 0.037941 | 0.037941 | 0.037941 | 0.0 | 2.32 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 0.06 Other | | 0.1049 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 104 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14022 -380.70496 -380.70496 -331.56763 75.844591 -653.1873 -417.36019 -380.70496 0 14100 -380.70539 -380.70539 3.2963666 4.5908566 4.5263675 0.77187558 -380.70539 0 14200 -380.70539 -380.70539 4.5220419 2.2293748 6.3897405 4.9470103 -380.70539 0 14300 -380.70539 -380.70539 -0.083845792 -0.12379337 -0.067929695 -0.059814311 -380.70539 0 14400 -380.70539 -380.70539 -0.00036236568 -0.00010929627 -0.00033975771 -0.00063804305 -380.70539 0 14500 -380.70539 -380.70539 -5.8619427e-08 -7.7838472e-08 -8.050025e-08 -1.7519558e-08 -380.70539 0 14600 -380.70539 -380.70539 -1.9270673e-07 -1.8609853e-07 -1.3329576e-07 -2.5872589e-07 -380.70539 0 14645 -380.70539 -380.70539 -2.9256147e-09 -1.4131132e-09 -2.4932072e-09 -4.8705236e-09 -380.70539 0 Loop time of 1.15121 on 1 procs for 623 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.704956217 -380.705394576 -380.705394576 Force two-norm initial, final = 0.681973 6.34005e-12 Force max component initial, final = 0.570024 4.24992e-12 Final line search alpha, max atom move = 1 4.24992e-12 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0182 | 1.0182 | 1.0182 | 0.0 | 88.45 Neigh | 0.029954 | 0.029954 | 0.029954 | 0.0 | 2.60 Comm | 0.025963 | 0.025963 | 0.025963 | 0.0 | 2.26 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.06 Other | | 0.07627 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 14645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14645 -380.72849 -380.72849 -155.26867 329.32487 -607.43295 -187.69792 -380.72849 0 14700 -380.72871 -380.72871 -1.6155688 -2.0200362 -1.8260592 -1.000611 -380.72871 0 14800 -380.72872 -380.72872 0.88690423 -0.74272633 1.2552772 2.1481618 -380.72872 0 14900 -380.72872 -380.72872 0.55882094 1.305878 0.29421122 0.076373613 -380.72872 0 15000 -380.72872 -380.72872 0.095960756 0.061132567 0.0068175807 0.21993212 -380.72872 0 15100 -380.72872 -380.72872 -0.0015389794 0.01941877 0.01705014 -0.041085848 -380.72872 0 15189 -380.72872 -380.72872 0.0011269827 0.0040920358 0.0058669765 -0.0065780643 -380.72872 0 Loop time of 0.940113 on 1 procs for 544 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.728485055 -380.728717353 -380.728717353 Force two-norm initial, final = 0.625239 1.73541e-05 Force max component initial, final = 0.529986 5.73903e-06 Final line search alpha, max atom move = 1 5.73903e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84318 | 0.84318 | 0.84318 | 0.0 | 89.69 Neigh | 0.014543 | 0.014543 | 0.014543 | 0.0 | 1.55 Comm | 0.020692 | 0.020692 | 0.020692 | 0.0 | 2.20 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.06 Other | | 0.06104 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 15189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15189 -380.72293 -380.72293 30.184768 569.87605 -519.23684 39.915097 -380.72293 0 15200 -380.72315 -380.72315 -13.542516 -17.759683 -6.3556404 -16.512225 -380.72315 0 15300 -380.72316 -380.72316 -4.5416414 -0.77945956 -5.9103607 -6.935104 -380.72316 0 15400 -380.72316 -380.72316 -0.051658286 -0.048479407 -0.075521525 -0.030973927 -380.72316 0 15500 -380.72316 -380.72316 -0.00015374644 5.3586279e-05 -0.0001101094 -0.0004047162 -380.72316 0 15600 -380.72316 -380.72316 -2.7743506e-06 -8.2350979e-05 -7.2994238e-05 0.00014702216 -380.72316 0 15700 -380.72316 -380.72316 2.5344024e-08 3.0332129e-08 3.0423808e-08 1.5276135e-08 -380.72316 0 15742 -380.72316 -380.72316 -1.6993224e-08 -1.5026641e-08 -2.1345905e-08 -1.4607127e-08 -380.72316 0 Loop time of 1.02612 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 = -380.72293223 -380.723159419 -380.723159419 Force two-norm initial, final = 0.673647 2.78827e-11 Force max component initial, final = 0.49717 1.86306e-11 Final line search alpha, max atom move = 1 1.86306e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92089 | 0.92089 | 0.92089 | 0.0 | 89.75 Neigh | 0.01263 | 0.01263 | 0.01263 | 0.0 | 1.23 Comm | 0.022427 | 0.022427 | 0.022427 | 0.0 | 2.19 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.06 Other | | 0.06945 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 15742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15742 -380.68639 -380.68639 185.68729 717.30105 -415.51803 255.27885 -380.68639 0 15800 -380.68673 -380.68673 0.88575181 4.2350151 -2.9373935 1.3596338 -380.68673 0 15900 -380.68674 -380.68674 0.28401776 -1.290799 0.9685601 1.1742922 -380.68674 0 16000 -380.68674 -380.68674 0.0060194474 -0.0092746111 0.10098553 -0.073652574 -380.68674 0 16100 -380.68674 -380.68674 -0.010916733 -0.010506272 -0.013024386 -0.0092195416 -380.68674 0 16200 -380.68674 -380.68674 7.518677e-05 -1.1880373e-05 0.00012964519 0.0001077955 -380.68674 0 16300 -380.68674 -380.68674 -9.934111e-06 -9.3455562e-06 -6.0171059e-06 -1.4439671e-05 -380.68674 0 16400 -380.68674 -380.68674 -4.21962e-08 -1.4908414e-09 3.5547601e-08 -1.6064536e-07 -380.68674 0 16433 -380.68674 -380.68674 -6.873274e-09 -8.6208438e-09 7.9569644e-10 -1.2794675e-08 -380.68674 0 Loop time of 1.21809 on 1 procs for 691 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.686393588 -380.686741569 -380.686741569 Force two-norm initial, final = 0.757409 1.39766e-11 Force max component initial, final = 0.625797 1.11631e-11 Final line search alpha, max atom move = 1 1.11631e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0876 | 1.0876 | 1.0876 | 0.0 | 89.29 Neigh | 0.022765 | 0.022765 | 0.022765 | 0.0 | 1.87 Comm | 0.027088 | 0.027088 | 0.027088 | 0.0 | 2.22 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.06 Other | | 0.07979 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 16433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16433 -380.61829 -380.61829 270.5081 707.70627 -318.94626 422.76429 -380.61829 0 16500 -380.61879 -380.61879 -7.3600793 -20.501496 -7.9745027 6.3957604 -380.61879 0 16600 -380.61881 -380.61881 8.9564405 8.2471721 9.6711816 8.9509678 -380.61881 0 16700 -380.61881 -380.61881 -0.77226676 0.43233983 1.7491487 -4.4982888 -380.61881 0 16800 -380.61881 -380.61881 -0.053986595 -0.15497152 -0.17459963 0.16761137 -380.61881 0 16900 -380.61881 -380.61881 0.16987771 0.28427774 -0.074908335 0.30026374 -380.61881 0 17000 -380.61881 -380.61881 0.0019769829 0.0029772724 0.00098282348 0.0019708527 -380.61881 0 17100 -380.61881 -380.61881 0.00019459007 0.00037873942 0.00017021691 3.4813881e-05 -380.61881 0 17200 -380.61881 -380.61881 4.7123989e-07 5.8050493e-07 6.92214e-07 1.4100072e-07 -380.61881 0 17300 -380.61881 -380.61881 -4.2327483e-08 -2.7996159e-08 -8.2322768e-08 -1.6663523e-08 -380.61881 0 17302 -380.61881 -380.61881 -4.953467e-08 -5.528433e-08 -2.0561303e-08 -7.2758377e-08 -380.61881 0 Loop time of 1.63581 on 1 procs for 869 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.618289401 -380.618813191 -380.618813191 Force two-norm initial, final = 0.773106 8.31965e-11 Force max component initial, final = 0.617499 6.34877e-11 Final line search alpha, max atom move = 1 6.34877e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4151 | 1.4151 | 1.4151 | 0.0 | 86.51 Neigh | 0.074723 | 0.074723 | 0.074723 | 0.0 | 4.57 Comm | 0.038427 | 0.038427 | 0.038427 | 0.0 | 2.35 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.06 Other | | 0.1064 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 17302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17302 -380.5193 -380.5193 281.04473 565.13095 -242.4812 520.48445 -380.5193 0 17400 -380.52003 -380.52003 2.5321982 4.4939618 1.7834744 1.3191584 -380.52003 0 17500 -380.52004 -380.52004 -1.0242033 -3.3292516 1.4460004 -1.1893586 -380.52004 0 17600 -380.52004 -380.52004 -0.45059567 -0.6277782 -0.51931627 -0.20469253 -380.52004 0 17700 -380.52004 -380.52004 0.031083286 0.032021968 0.046820524 0.014407367 -380.52004 0 17800 -380.52004 -380.52004 -0.011046473 -0.0091406696 -0.015510347 -0.0084884035 -380.52004 0 17900 -380.52004 -380.52004 -0.0011024848 -0.00049272286 -0.0013106312 -0.0015041004 -380.52004 0 18000 -380.52004 -380.52004 -5.1090474e-07 3.1275577e-06 -1.547556e-06 -3.1127159e-06 -380.52004 0 18100 -380.52004 -380.52004 -6.7151426e-09 -1.3010298e-08 -1.0536852e-08 3.4017218e-09 -380.52004 0 18120 -380.52004 -380.52004 -5.0510966e-09 -1.380193e-08 -4.1828422e-09 2.8314818e-09 -380.52004 0 Loop time of 1.45825 on 1 procs for 818 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.519300358 -380.520035751 -380.520035751 Force two-norm initial, final = 0.707154 2.21325e-11 Force max component initial, final = 0.493183 1.20433e-11 Final line search alpha, max atom move = 1 1.20433e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2969 | 1.2969 | 1.2969 | 0.0 | 88.93 Neigh | 0.033185 | 0.033185 | 0.033185 | 0.0 | 2.28 Comm | 0.03219 | 0.03219 | 0.03219 | 0.0 | 2.21 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.06 Other | | 0.095 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5913 ave 5913 max 5913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 18120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18120 -380.39216 -380.39216 226.31403 302.59523 -198.38712 574.73399 -380.39216 0 18200 -380.39327 -380.39327 -5.9273427 2.6530269 -1.4574165 -18.977638 -380.39327 0 18300 -380.39327 -380.39327 -2.4516649 -2.9789143 -2.6928441 -1.6832362 -380.39327 0 18400 -380.39327 -380.39327 0.15554403 -0.14356142 0.50278826 0.10740526 -380.39327 0 18500 -380.39327 -380.39327 -0.77390768 -1.1098739 -0.12802171 -1.0838275 -380.39327 0 18600 -380.39327 -380.39327 -0.17299646 0.1179992 -0.2190061 -0.41798246 -380.39327 0 18700 -380.39327 -380.39327 -0.1774787 0.0044060135 -0.32996894 -0.20687317 -380.39327 0 18800 -380.39327 -380.39327 -0.016228881 -0.021965769 -0.0016827356 -0.025038139 -380.39327 0 18900 -380.39327 -380.39327 -0.011735215 -0.018589714 -0.011821758 -0.0047941734 -380.39327 0 19000 -380.39327 -380.39327 -0.0042393365 -0.0080682044 -0.0072066182 0.0025568131 -380.39327 0 19100 -380.39327 -380.39327 -0.0017394094 -0.003875508 0.00093711237 -0.0022798326 -380.39327 0 19200 -380.39327 -380.39327 0.0027281138 0.0020345974 0.0044671298 0.0016826142 -380.39327 0 19300 -380.39327 -380.39327 -5.7686171e-08 4.3482596e-07 7.2185267e-07 -1.3297371e-06 -380.39327 0 19311 -380.39327 -380.39327 -7.8278559e-06 6.5922853e-06 -1.9452383e-05 -1.062347e-05 -380.39327 0 Loop time of 2.10561 on 1 procs for 1191 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.392163908 -380.39327296 -380.39327296 Force two-norm initial, final = 0.601704 2.09485e-08 Force max component initial, final = 0.501659 1.69858e-08 Final line search alpha, max atom move = 1 1.69858e-08 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8816 | 1.8816 | 1.8816 | 0.0 | 89.36 Neigh | 0.036974 | 0.036974 | 0.036974 | 0.0 | 1.76 Comm | 0.046218 | 0.046218 | 0.046218 | 0.0 | 2.19 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.01 Modify | 0.0012298 | 0.0012298 | 0.0012298 | 0.0 | 0.06 Other | | 0.1393 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 19311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19311 -380.24112 -380.24112 106.33449 -100.61438 -205.44344 625.06129 -380.24112 0 19400 -380.24298 -380.24298 1.5272691 -4.2417678 5.9646525 2.8589226 -380.24298 0 19500 -380.24299 -380.24299 1.4970363 -1.2245392 1.6122704 4.1033776 -380.24299 0 19600 -380.24299 -380.24299 -0.022772843 -0.18488591 0.042529714 0.07403767 -380.24299 0 19604 -380.24299 -380.24299 -0.10063356 -0.031223075 -0.1441832 -0.12649439 -380.24299 0 Loop time of 0.586216 on 1 procs for 293 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.241119016 -380.24298866 -380.24298866 Force two-norm initial, final = 0.596841 0.00017014 Force max component initial, final = 0.545686 0.000125905 Final line search alpha, max atom move = 1 0.000125905 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47872 | 0.47872 | 0.47872 | 0.0 | 81.66 Neigh | 0.056277 | 0.056277 | 0.056277 | 0.0 | 9.60 Comm | 0.015033 | 0.015033 | 0.015033 | 0.0 | 2.56 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.05 Other | | 0.0358 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 19604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19604 -380.07198 -380.07198 27.82215 -416.1458 -183.89242 683.50467 -380.07198 0 19700 -380.07509 -380.07509 -19.728125 8.5918367 -44.718475 -23.057736 -380.07509 0 19800 -380.07513 -380.07513 -3.0766231 -3.9673778 -0.98820425 -4.2742873 -380.07513 0 19900 -380.07513 -380.07513 -0.025869043 -0.24452666 -0.024023466 0.19094299 -380.07513 0 20000 -380.07513 -380.07513 -0.00070719623 -0.0010674755 -0.00069647896 -0.00035763422 -380.07513 0 20100 -380.07513 -380.07513 8.3932887e-06 8.3014534e-06 7.2126064e-06 9.6658065e-06 -380.07513 0 20122 -380.07513 -380.07513 -1.630884e-07 -5.9180929e-07 -9.3452201e-07 1.0370661e-06 -380.07513 0 Loop time of 0.949151 on 1 procs for 518 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.071975745 -380.07512841 -380.07512841 Force two-norm initial, final = 0.737467 1.67431e-09 Force max component initial, final = 0.596792 9.05181e-10 Final line search alpha, max atom move = 1 9.05181e-10 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8124 | 0.8124 | 0.8124 | 0.0 | 85.59 Neigh | 0.054252 | 0.054252 | 0.054252 | 0.0 | 5.72 Comm | 0.022325 | 0.022325 | 0.022325 | 0.0 | 2.35 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.06 Other | | 0.05954 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20122 -379.89494 -379.89494 61.408388 -469.3453 -78.168345 731.7388 -379.89494 0 20200 -379.89958 -379.89958 16.461348 16.139403 17.190805 16.053834 -379.89958 0 20300 -379.89968 -379.89968 -5.3109133 -4.2234515 -8.957581 -2.7517075 -379.89968 0 20400 -379.89969 -379.89969 -0.17667885 -0.091493035 -1.1965389 0.75799536 -379.89969 0 20500 -379.89969 -379.89969 -0.00094498288 -0.06019052 0.016376622 0.040978949 -379.89969 0 20600 -379.89969 -379.89969 -0.0076763057 -0.0071961787 -0.0042180481 -0.01161469 -379.89969 0 20700 -379.89969 -379.89969 0.0011189327 0.00083848772 -0.01132247 0.01384078 -379.89969 0 20800 -379.89969 -379.89969 0.0022804197 0.0016926192 0.0021936042 0.0029550358 -379.89969 0 20900 -379.89969 -379.89969 3.6218241e-07 4.8534997e-07 4.5241573e-07 1.4878153e-07 -379.89969 0 21000 -379.89969 -379.89969 -3.0649666e-08 -3.8479016e-09 -6.4242358e-08 -2.3858737e-08 -379.89969 0 21033 -379.89969 -379.89969 -8.9557472e-10 7.4333439e-10 -3.9126815e-10 -3.0387904e-09 -379.89969 0 Loop time of 1.67258 on 1 procs for 911 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.894935985 -379.899685359 -379.899685359 Force two-norm initial, final = 0.790052 4.13399e-12 Force max component initial, final = 0.639008 2.65291e-12 Final line search alpha, max atom move = 1 2.65291e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4697 | 1.4697 | 1.4697 | 0.0 | 87.87 Neigh | 0.054368 | 0.054368 | 0.054368 | 0.0 | 3.25 Comm | 0.038266 | 0.038266 | 0.038266 | 0.0 | 2.29 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.06 Other | | 0.109 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 21033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21033 -379.72259 -379.72259 131.53035 -378.07659 32.169937 740.49769 -379.72259 0 21100 -379.72833 -379.72833 103.30186 169.89043 -47.499207 187.51435 -379.72833 0 21200 -379.72858 -379.72858 -8.6838718 -11.077378 -7.1314024 -7.842835 -379.72858 0 21300 -379.72858 -379.72858 -0.69460704 -0.79970585 -1.8942374 0.61012209 -379.72858 0 21400 -379.72858 -379.72858 0.15121128 0.24372826 0.14115213 0.068753434 -379.72858 0 21500 -379.72858 -379.72858 0.029000182 -0.020034137 0.045908956 0.061125729 -379.72858 0 21600 -379.72858 -379.72858 -0.019045456 -0.012294735 -0.028832016 -0.016009617 -379.72858 0 21700 -379.72858 -379.72858 0.008264258 0.018448991 0.0031447018 0.0031990817 -379.72858 0 21800 -379.72858 -379.72858 0.00027192385 0.00028737239 0.00029282536 0.00023557381 -379.72858 0 21900 -379.72858 -379.72858 2.4690293e-07 -1.6550304e-06 -6.9692217e-07 3.0926613e-06 -379.72858 0 22000 -379.72858 -379.72858 -1.2401707e-09 5.0681477e-09 5.2498897e-09 -1.4038549e-08 -379.72858 0 22057 -379.72858 -379.72858 -2.2488747e-09 1.799239e-09 1.2931427e-09 -9.8390057e-09 -379.72858 0 Loop time of 1.90954 on 1 procs for 1024 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.722585471 -379.728578574 -379.728578574 Force two-norm initial, final = 0.762058 9.11341e-12 Force max component initial, final = 0.646844 8.59312e-12 Final line search alpha, max atom move = 1 8.59312e-12 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6482 | 1.6482 | 1.6482 | 0.0 | 86.31 Neigh | 0.092551 | 0.092551 | 0.092551 | 0.0 | 4.85 Comm | 0.044376 | 0.044376 | 0.044376 | 0.0 | 2.32 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 0.06 Other | | 0.1232 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 121 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 : 22057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22057 -379.56549 -379.56549 177.67779 -253.63672 74.766975 711.90313 -379.56549 0 22100 -379.57127 -379.57127 -106.86644 -98.94613 -221.75007 0.096890889 -379.57127 0 22200 -379.57175 -379.57175 -12.158388 -18.028353 -14.313156 -4.133656 -379.57175 0 22300 -379.57175 -379.57175 0.22879139 0.54958782 0.12807453 0.0087118297 -379.57175 0 22400 -379.57175 -379.57175 0.031375551 0.039440235 0.029361064 0.025325353 -379.57175 0 22401 -379.57175 -379.57175 -0.0044333763 0.0027978624 -0.0042860881 -0.011811903 -379.57175 0 Loop time of 0.674989 on 1 procs for 344 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.565491128 -379.571751021 -379.571751021 Force two-norm initial, final = 0.70194 1.92228e-05 Force max component initial, final = 0.622138 1.03217e-05 Final line search alpha, max atom move = 1 1.03217e-05 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5384 | 0.5384 | 0.5384 | 0.0 | 79.76 Neigh | 0.079325 | 0.079325 | 0.079325 | 0.0 | 11.75 Comm | 0.017416 | 0.017416 | 0.017416 | 0.0 | 2.58 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.06 Other | | 0.03938 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 109 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22401 -379.42991 -379.42991 170.07402 -160.51521 5.1740733 665.56319 -379.42991 0 22500 -379.43537 -379.43537 4.9917783 5.5167425 3.4120699 6.0465224 -379.43537 0 22600 -379.43538 -379.43538 -1.0521904 -1.1155588 -0.87245814 -1.1685542 -379.43538 0 22700 -379.43538 -379.43538 0.084976602 -0.014880427 -0.012399403 0.28220964 -379.43538 0 22800 -379.43538 -379.43538 0.0026414104 0.0026174988 0.0026201642 0.0026865681 -379.43538 0 22900 -379.43538 -379.43538 1.343895e-06 2.6462689e-05 -2.0364609e-05 -2.066395e-06 -379.43538 0 22910 -379.43538 -379.43538 7.0288653e-06 1.2202748e-05 1.8175934e-05 -9.2920854e-06 -379.43538 0 Loop time of 0.953303 on 1 procs for 509 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.429914256 -379.435377426 -379.435377426 Force two-norm initial, final = 0.632951 2.14937e-08 Force max component initial, final = 0.581948 1.5899e-08 Final line search alpha, max atom move = 1 1.5899e-08 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81976 | 0.81976 | 0.81976 | 0.0 | 85.99 Neigh | 0.048879 | 0.048879 | 0.048879 | 0.0 | 5.13 Comm | 0.022377 | 0.022377 | 0.022377 | 0.0 | 2.35 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.06 Other | | 0.06162 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 22910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22910 -379.3181 -379.3181 118.0602 -131.48297 -134.85642 620.51998 -379.3181 0 23000 -379.32219 -379.32219 2.1193058 -24.861652 61.72021 -30.500641 -379.32219 0 23100 -379.32232 -379.32232 0.72989029 -0.19207272 -0.15607302 2.5378166 -379.32232 0 23200 -379.32232 -379.32232 -1.4674788 -2.1964445 -0.93601397 -1.2699779 -379.32232 0 23300 -379.32232 -379.32232 0.060767416 0.12731095 0.028929409 0.026061894 -379.32232 0 23400 -379.32232 -379.32232 -3.9897827e-05 -0.00064910117 0.0016975715 -0.0011681638 -379.32232 0 23500 -379.32232 -379.32232 8.5099398e-05 8.499104e-05 7.4704553e-05 9.5602602e-05 -379.32232 0 23506 -379.32232 -379.32232 1.0589507e-05 1.0667158e-05 2.7074936e-06 1.8393868e-05 -379.32232 0 Loop time of 1.08536 on 1 procs for 596 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.318101751 -379.322317959 -379.322317959 Force two-norm initial, final = 0.591398 3.00267e-08 Force max component initial, final = 0.542845 1.60892e-08 Final line search alpha, max atom move = 1 1.60892e-08 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91697 | 0.91697 | 0.91697 | 0.0 | 84.49 Neigh | 0.07444 | 0.07444 | 0.07444 | 0.0 | 6.86 Comm | 0.026093 | 0.026093 | 0.026093 | 0.0 | 2.40 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.06 Other | | 0.0671 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35820 ave 35820 max 35820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35820 Ave neighs/atom = 308.793 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23506 -379.23069 -379.23069 50.598425 -207.56373 -216.78435 576.14336 -379.23069 0 23600 -379.2336 -379.2336 16.143867 10.255009 5.2145444 32.962046 -379.2336 0 23700 -379.23363 -379.23363 3.2172204 8.1098453 4.7470623 -3.2052463 -379.23363 0 23800 -379.23363 -379.23363 -0.62707649 1.150979 -0.26880487 -2.7634037 -379.23363 0 23900 -379.23363 -379.23363 0.049013872 0.0010424851 0.024053999 0.12194513 -379.23363 0 24000 -379.23363 -379.23363 0.065592736 0.088973037 0.028600183 0.079204988 -379.23363 0 24100 -379.23363 -379.23363 0.0020454406 0.0041450682 0.00067401403 0.0013172394 -379.23363 0 24200 -379.23363 -379.23363 0.00010787984 2.7411971e-05 0.00012325004 0.00017297751 -379.23363 0 24300 -379.23363 -379.23363 2.3839992e-06 3.803405e-06 2.7153033e-06 6.3328923e-07 -379.23363 0 24400 -379.23363 -379.23363 -1.1222781e-07 -9.0340654e-08 -1.267068e-07 -1.1963597e-07 -379.23363 0 24412 -379.23363 -379.23363 2.0479867e-09 6.9852995e-08 -1.6269958e-09 -6.2082039e-08 -379.23363 0 Loop time of 1.62078 on 1 procs for 906 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.230694725 -379.233633911 -379.233633911 Force two-norm initial, final = 0.581954 8.64573e-11 Force max component initial, final = 0.504254 6.11664e-11 Final line search alpha, max atom move = 1 6.11664e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4088 | 1.4088 | 1.4088 | 0.0 | 86.92 Neigh | 0.069297 | 0.069297 | 0.069297 | 0.0 | 4.28 Comm | 0.037388 | 0.037388 | 0.037388 | 0.0 | 2.31 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00097346 | 0.00097346 | 0.00097346 | 0.0 | 0.06 Other | | 0.1041 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35831 ave 35831 max 35831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35831 Ave neighs/atom = 308.888 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 : 24412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24412 -379.16593 -379.16593 -76.540702 -455.09108 -235.08817 460.55715 -379.16593 0 24500 -379.16732 -379.16732 3.2138611 12.405591 15.59859 -18.362599 -379.16732 0 24600 -379.16734 -379.16734 -2.3873206 -4.4168912 -7.8062617 5.0611912 -379.16734 0 24700 -379.16734 -379.16734 0.44154804 0.62211105 0.13466962 0.56786346 -379.16734 0 24800 -379.16734 -379.16734 -0.035623428 -0.038687355 -0.043509967 -0.024672961 -379.16734 0 24835 -379.16734 -379.16734 0.0044603489 0.00050645578 0.00771589 0.0051587008 -379.16734 0 Loop time of 0.844369 on 1 procs for 423 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.165928334 -379.167336166 -379.167336166 Force two-norm initial, final = 0.607524 8.89398e-06 Force max component initial, final = 0.403235 6.75694e-06 Final line search alpha, max atom move = 1 6.75694e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67834 | 0.67834 | 0.67834 | 0.0 | 80.34 Neigh | 0.092117 | 0.092117 | 0.092117 | 0.0 | 10.91 Comm | 0.021973 | 0.021973 | 0.021973 | 0.0 | 2.60 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.05 Other | | 0.05138 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 Neighbor list builds = 120 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24835 -379.12005 -379.12005 -151.26644 -563.99819 -203.65335 313.8522 -379.12005 0 24900 -379.12053 -379.12053 7.0951503 -4.0700685 10.583734 14.771785 -379.12053 0 25000 -379.12057 -379.12057 1.4802921 1.4563952 0.31677556 2.6677055 -379.12057 0 25100 -379.12057 -379.12057 -0.027904759 -0.23502045 -0.27316331 0.42446948 -379.12057 0 25200 -379.12057 -379.12057 0.02187404 0.038097617 -0.00014325875 0.027667761 -379.12057 0 25300 -379.12057 -379.12057 -0.0052698427 -0.0065043431 -0.0039475873 -0.0053575978 -379.12057 0 25400 -379.12057 -379.12057 8.0861681e-06 -5.830686e-05 0.00018477299 -0.00010220762 -379.12057 0 25500 -379.12057 -379.12057 5.5223437e-08 8.8267137e-08 3.1755153e-08 4.5648022e-08 -379.12057 0 25600 -379.12057 -379.12057 1.0176267e-09 -2.2312235e-10 4.0909462e-09 -8.1494367e-10 -379.12057 0 25661 -379.12057 -379.12057 -2.8381451e-09 -1.43398e-09 -3.9099658e-09 -3.1704895e-09 -379.12057 0 Loop time of 1.46628 on 1 procs for 826 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.120045165 -379.120569417 -379.120569417 Force two-norm initial, final = 0.593716 4.9494e-12 Force max component initial, final = 0.493879 3.42394e-12 Final line search alpha, max atom move = 1 3.42394e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2959 | 1.2959 | 1.2959 | 0.0 | 88.38 Neigh | 0.0377 | 0.0377 | 0.0377 | 0.0 | 2.57 Comm | 0.033322 | 0.033322 | 0.033322 | 0.0 | 2.27 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.06 Other | | 0.09829 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 25661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25661 -379.09421 -379.09421 -110.12806 -372.3835 -132.82033 174.81964 -379.09421 0 25700 -379.09435 -379.09435 4.1604076 27.268109 -12.279347 -2.5075391 -379.09435 0 25800 -379.09437 -379.09437 7.9217333 5.8403422 6.7526668 11.172191 -379.09437 0 25900 -379.09438 -379.09438 -4.4509772 -4.4929944 -6.3628292 -2.497108 -379.09438 0 26000 -379.09438 -379.09438 1.0276988 1.1120402 1.6516635 0.31939257 -379.09438 0 26100 -379.09438 -379.09438 -0.22368534 -0.055200793 0.11429918 -0.73015441 -379.09438 0 26200 -379.09438 -379.09438 -0.0095479884 0.019764951 -0.040875342 -0.0075335749 -379.09438 0 26300 -379.09438 -379.09438 -0.0061444547 -0.0014631786 -0.010456655 -0.0065135302 -379.09438 0 26400 -379.09438 -379.09438 4.1182415e-05 0.0010416162 -0.00087120115 -4.6867842e-05 -379.09438 0 26500 -379.09438 -379.09438 5.3826245e-09 -3.4462993e-06 2.9814545e-06 4.8099274e-07 -379.09438 0 26600 -379.09438 -379.09438 1.5385141e-09 -7.575862e-09 4.6182918e-09 7.5731124e-09 -379.09438 0 26604 -379.09438 -379.09438 1.5364887e-09 -1.2164376e-09 -3.0585066e-10 6.1317543e-09 -379.09438 0 Loop time of 1.61246 on 1 procs for 943 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.094211288 -379.094377842 -379.094377842 Force two-norm initial, final = 0.378982 7.18441e-12 Force max component initial, final = 0.32609 5.36838e-12 Final line search alpha, max atom move = 1 5.36838e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4297 | 1.4297 | 1.4297 | 0.0 | 88.66 Neigh | 0.039772 | 0.039772 | 0.039772 | 0.0 | 2.47 Comm | 0.036187 | 0.036187 | 0.036187 | 0.0 | 2.24 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.06 Other | | 0.1057 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 26604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26604 -379.09073 -379.09073 -17.344768 -37.243228 -36.099771 21.308696 -379.09073 0 26700 -379.09076 -379.09076 1.6363271 1.1867347 0.87995159 2.8422949 -379.09076 0 26800 -379.09076 -379.09076 0.33972008 0.38539398 0.35499682 0.27876943 -379.09076 0 26900 -379.09076 -379.09076 0.81483928 0.11476207 0.92895807 1.4007977 -379.09076 0 27000 -379.09077 -379.09077 0.29573938 0.0049334545 -0.17471058 1.0569953 -379.09077 0 27100 -379.09077 -379.09077 0.0077313672 0.03125194 -0.043042203 0.034984365 -379.09077 0 27200 -379.09077 -379.09077 -0.0079994752 -0.00071739255 -0.01661079 -0.0066702433 -379.09077 0 27253 -379.09077 -379.09077 -0.0030436665 -0.0034347607 -0.0040725734 -0.0016236654 -379.09077 0 Loop time of 1.10247 on 1 procs for 649 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.090730812 -379.090765228 -379.090765228 Force two-norm initial, final = 0.0499815 5.56364e-06 Force max component initial, final = 0.0326126 3.56624e-06 Final line search alpha, max atom move = 1 3.56624e-06 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99039 | 0.99039 | 0.99039 | 0.0 | 89.83 Neigh | 0.013268 | 0.013268 | 0.013268 | 0.0 | 1.20 Comm | 0.024927 | 0.024927 | 0.024927 | 0.0 | 2.26 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.06 Other | | 0.07311 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 27253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27253 -379.11007 -379.11007 71.502194 309.67711 63.539632 -158.71016 -379.11007 0 27300 -379.1102 -379.1102 0.8645437 -2.1220988 -1.5467869 6.2625168 -379.1102 0 27400 -379.11022 -379.11022 1.0343097 -4.7527694 2.8462272 5.0094714 -379.11022 0 27500 -379.11022 -379.11022 0.57578972 0.98496367 -0.07248312 0.81488861 -379.11022 0 27600 -379.11022 -379.11022 -0.56949968 -0.26440648 0.033446689 -1.4775393 -379.11022 0 27700 -379.11022 -379.11022 -0.058378666 -0.052772896 -0.0531205 -0.069242602 -379.11022 0 27800 -379.11022 -379.11022 -0.00031282743 -0.00031754687 -0.00023456553 -0.00038636987 -379.11022 0 27900 -379.11022 -379.11022 -0.0001216565 -0.00012521734 -0.00017035659 -6.9395564e-05 -379.11022 0 27933 -379.11022 -379.11022 -9.5796326e-07 -9.0607766e-07 -7.7931046e-07 -1.1885017e-06 -379.11022 0 Loop time of 1.21359 on 1 procs for 680 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.110066416 -379.110218398 -379.110218398 Force two-norm initial, final = 0.310286 1.80599e-09 Force max component initial, final = 0.271172 1.04089e-09 Final line search alpha, max atom move = 1 1.04089e-09 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0756 | 1.0756 | 1.0756 | 0.0 | 88.63 Neigh | 0.028139 | 0.028139 | 0.028139 | 0.0 | 2.32 Comm | 0.027501 | 0.027501 | 0.027501 | 0.0 | 2.27 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.06 Other | | 0.0814 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 27933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27933 -379.15104 -379.15104 107.3442 541.42679 143.31576 -362.70994 -379.15104 0 28000 -379.15162 -379.15162 -10.73886 -4.6831346 -0.87169134 -26.661754 -379.15162 0 28100 -379.15166 -379.15166 -13.091203 -7.4107929 -16.623623 -15.239193 -379.15166 0 28200 -379.15167 -379.15167 -0.69652129 -0.62029582 -0.73969656 -0.72957148 -379.15167 0 28300 -379.15167 -379.15167 -0.00069121645 -0.0011553139 0.008934076 -0.0098524115 -379.15167 0 28400 -379.15167 -379.15167 4.8559886e-05 -0.00087030054 0.0026456832 -0.001629703 -379.15167 0 28500 -379.15167 -379.15167 -0.0001939147 -0.0006292512 -0.001670644 0.0017181511 -379.15167 0 28600 -379.15167 -379.15167 6.3491191e-06 1.5098653e-05 3.1021487e-05 -2.7072783e-05 -379.15167 0 28700 -379.15167 -379.15167 5.9378051e-08 -6.4961487e-08 -9.2855519e-08 3.3595116e-07 -379.15167 0 28773 -379.15167 -379.15167 8.9553215e-09 1.5788809e-08 9.8834203e-09 1.1937351e-09 -379.15167 0 Loop time of 1.53929 on 1 procs for 840 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.151044063 -379.151666938 -379.151666938 Force two-norm initial, final = 0.585536 1.91187e-11 Force max component initial, final = 0.474108 1.38208e-11 Final line search alpha, max atom move = 1 1.38208e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3139 | 1.3139 | 1.3139 | 0.0 | 85.36 Neigh | 0.088221 | 0.088221 | 0.088221 | 0.0 | 5.73 Comm | 0.037021 | 0.037021 | 0.037021 | 0.0 | 2.41 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.05 Other | | 0.09915 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 Neighbor list builds = 126 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28773 -379.21289 -379.21289 33.225323 508.92377 189.5397 -598.7875 -379.21289 0 28800 -379.21432 -379.21432 -37.98947 -81.356352 73.867868 -106.47993 -379.21432 0 28900 -379.21473 -379.21473 -1.0561375 -0.63195888 -3.4696225 0.93316883 -379.21473 0 29000 -379.21474 -379.21474 0.98694186 0.53571673 0.49398465 1.9311242 -379.21474 0 29100 -379.21474 -379.21474 0.32601973 -0.097622391 0.16559239 0.9100892 -379.21474 0 29200 -379.21474 -379.21474 -0.40807627 -0.048337254 -0.51028716 -0.66560441 -379.21474 0 29300 -379.21474 -379.21474 -0.0069323406 -0.0011455694 -0.0093502593 -0.010301193 -379.21474 0 29400 -379.21474 -379.21474 -0.0015739654 -0.0046163424 0.0016147827 -0.0017203365 -379.21474 0 29457 -379.21474 -379.21474 0.00011062436 -0.00013090702 0.00022042281 0.0002423573 -379.21474 0 Loop time of 1.23983 on 1 procs for 684 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.212887333 -379.214740231 -379.214740231 Force two-norm initial, final = 0.71169 3.11205e-07 Force max component initial, final = 0.524314 2.12288e-07 Final line search alpha, max atom move = 1 2.12288e-07 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0803 | 1.0803 | 1.0803 | 0.0 | 87.13 Neigh | 0.047442 | 0.047442 | 0.047442 | 0.0 | 3.83 Comm | 0.029005 | 0.029005 | 0.029005 | 0.0 | 2.34 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.06 Other | | 0.08227 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 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 : 29457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29457 -379.29959 -379.29959 -149.41255 208.3904 199.00757 -855.63563 -379.29959 0 29500 -379.30326 -379.30326 -237.6197 -195.15821 -330.9999 -186.70098 -379.30326 0 29600 -379.30382 -379.30382 -3.9745956 -3.8835946 16.246847 -24.287039 -379.30382 0 29700 -379.30384 -379.30384 -5.4301153 -7.8281298 -3.0502451 -5.411971 -379.30384 0 29800 -379.30384 -379.30384 0.18829786 0.16263987 0.095269767 0.30698393 -379.30384 0 29900 -379.30384 -379.30384 0.004734376 -0.0014356051 0.01400327 0.0016354633 -379.30384 0 30000 -379.30384 -379.30384 0.00055909461 0.0011737057 -0.0002100943 0.0007136724 -379.30384 0 30100 -379.30384 -379.30384 3.6805133e-06 -1.1205803e-05 -5.7180505e-06 2.7965394e-05 -379.30384 0 30200 -379.30384 -379.30384 -3.4941467e-08 2.4115878e-10 1.9506412e-10 -1.0526062e-07 -379.30384 0 30294 -379.30384 -379.30384 1.6675348e-08 2.031844e-08 1.1911468e-08 1.7796136e-08 -379.30384 0 Loop time of 1.5839 on 1 procs for 837 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.299592706 -379.303841856 -379.303841856 Force two-norm initial, final = 0.801044 2.84215e-11 Force max component initial, final = 0.749064 1.77775e-11 Final line search alpha, max atom move = 1 1.77775e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3086 | 1.3086 | 1.3086 | 0.0 | 82.62 Neigh | 0.13522 | 0.13522 | 0.13522 | 0.0 | 8.54 Comm | 0.039725 | 0.039725 | 0.039725 | 0.0 | 2.51 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.05 Other | | 0.09931 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 Neighbor list builds = 187 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30294 -379.41766 -379.41766 -264.17047 34.883727 165.54043 -992.93557 -379.41766 0 30300 -379.42092 -379.42092 239.56531 416.69928 96.522414 205.47424 -379.42092 0 30400 -379.42353 -379.42353 -0.55550095 8.5566178 2.3655576 -12.588678 -379.42353 0 30500 -379.42356 -379.42356 -1.5779471 -1.7476579 0.54090852 -3.527092 -379.42356 0 30600 -379.42357 -379.42357 1.8687444 3.2316046 0.49193342 1.8826953 -379.42357 0 30700 -379.42357 -379.42357 -0.39937204 -0.51874746 -0.41031821 -0.26905047 -379.42357 0 30800 -379.42357 -379.42357 -0.085941086 -0.07758296 -0.039824216 -0.14041608 -379.42357 0 30900 -379.42357 -379.42357 -0.006001135 -0.014479856 -0.045293007 0.041769458 -379.42357 0 31000 -379.42357 -379.42357 0.030688292 0.031232507 0.030788884 0.030043484 -379.42357 0 31100 -379.42357 -379.42357 -4.4340808e-05 -5.4611168e-05 -2.8346988e-05 -5.0064269e-05 -379.42357 0 31200 -379.42357 -379.42357 1.847146e-07 1.2094364e-06 -9.2981743e-07 2.745248e-07 -379.42357 0 31300 -379.42357 -379.42357 -7.6439349e-09 -5.2088701e-09 -3.1010812e-08 1.3287877e-08 -379.42357 0 31341 -379.42357 -379.42357 -2.2195047e-09 -5.8295293e-09 -1.4207833e-10 -6.8690652e-10 -379.42357 0 Loop time of 1.91388 on 1 procs for 1047 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.417660097 -379.423566373 -379.423566373 Force two-norm initial, final = 0.899415 5.32302e-12 Force max component initial, final = 0.868872 5.09827e-12 Final line search alpha, max atom move = 1 5.09827e-12 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.651 | 1.651 | 1.651 | 0.0 | 86.26 Neigh | 0.089365 | 0.089365 | 0.089365 | 0.0 | 4.67 Comm | 0.045495 | 0.045495 | 0.045495 | 0.0 | 2.38 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Modify | 0.00109 | 0.00109 | 0.00109 | 0.0 | 0.06 Other | | 0.1267 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 125 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 : 31341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31341 -379.56585 -379.56585 -298.36521 46.73356 64.160652 -1005.9898 -379.56585 0 31400 -379.57184 -379.57184 24.962948 -93.020579 71.421434 96.48799 -379.57184 0 31500 -379.57209 -379.57209 3.0128711 0.90368703 -12.034367 20.169294 -379.57209 0 31600 -379.5721 -379.5721 -0.0076793791 0.031919703 0.076999815 -0.13195766 -379.5721 0 31700 -379.5721 -379.5721 -0.014021904 -0.22037946 -0.14392694 0.32224069 -379.5721 0 31800 -379.5721 -379.5721 0.00027406038 0.00022615431 0.00035203203 0.0002439948 -379.5721 0 31900 -379.5721 -379.5721 2.0275834e-06 3.9364998e-06 3.3275963e-06 -1.1813459e-06 -379.5721 0 32000 -379.5721 -379.5721 1.8990165e-09 6.5057344e-09 7.8832376e-10 -1.5970088e-09 -379.5721 0 32034 -379.5721 -379.5721 -6.9113356e-09 -4.9510533e-09 -8.9064927e-09 -6.8764607e-09 -379.5721 0 Loop time of 1.25924 on 1 procs for 693 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.565847671 -379.572100065 -379.572100065 Force two-norm initial, final = 0.908456 1.34812e-11 Force max component initial, final = 0.879839 7.78586e-12 Final line search alpha, max atom move = 1 7.78586e-12 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.077 | 1.077 | 1.077 | 0.0 | 85.53 Neigh | 0.069067 | 0.069067 | 0.069067 | 0.0 | 5.48 Comm | 0.030477 | 0.030477 | 0.030477 | 0.0 | 2.42 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.06 Other | | 0.08185 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 32034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32034 -379.73687 -379.73687 -283.85914 153.00421 -46.674385 -957.90724 -379.73687 0 32100 -379.74276 -379.74276 3.5803802 -1.7704429 24.155503 -11.64392 -379.74276 0 32200 -379.74286 -379.74286 2.7057569 8.4145926 -2.3720743 2.0747523 -379.74286 0 32300 -379.74287 -379.74287 -0.90992293 -2.0604063 0.81100515 -1.4803676 -379.74287 0 32400 -379.74287 -379.74287 0.02539218 -0.078240401 0.16008647 -0.0056695259 -379.74287 0 32500 -379.74287 -379.74287 0.069744993 0.10714386 0.013470753 0.088620361 -379.74287 0 32600 -379.74287 -379.74287 0.068407944 0.031467668 0.10883007 0.064926093 -379.74287 0 32691 -379.74287 -379.74287 -0.00076546517 -1.4069506e-05 -0.001076718 -0.0012056081 -379.74287 0 Loop time of 1.20112 on 1 procs for 657 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.736865871 -379.742865575 -379.742865575 Force two-norm initial, final = 0.881745 3.15142e-06 Force max component initial, final = 0.837397 1.05405e-06 Final line search alpha, max atom move = 1 1.05405e-06 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0175 | 1.0175 | 1.0175 | 0.0 | 84.71 Neigh | 0.074723 | 0.074723 | 0.074723 | 0.0 | 6.22 Comm | 0.029318 | 0.029318 | 0.029318 | 0.0 | 2.44 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.06 Other | | 0.07877 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 32691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32691 -379.92043 -379.92043 -221.96485 300.70069 -68.780493 -897.81476 -379.92043 0 32700 -379.92456 -379.92456 39.768717 -71.233916 281.36961 -90.829546 -379.92456 0 32800 -379.92578 -379.92578 0.22470396 8.4957248 -6.6707798 -1.1508331 -379.92578 0 32900 -379.9258 -379.9258 0.25736193 0.6634158 1.9100765 -1.8014065 -379.9258 0 33000 -379.9258 -379.9258 -1.8246405 -2.0670116 -2.2440901 -1.1628197 -379.9258 0 33100 -379.9258 -379.9258 0.061048887 0.2392612 0.029903276 -0.086017811 -379.9258 0 33200 -379.9258 -379.9258 0.0057207374 0.0047154079 0.0058675652 0.006579239 -379.9258 0 33300 -379.9258 -379.9258 0.00010563122 7.9050654e-05 0.00010527306 0.00013256993 -379.9258 0 33400 -379.9258 -379.9258 -8.9372616e-06 -4.2905332e-06 -1.3355394e-05 -9.1658573e-06 -379.9258 0 33500 -379.9258 -379.9258 7.6711409e-09 6.507729e-09 1.0469435e-08 6.036259e-09 -379.9258 0 33534 -379.9258 -379.9258 -7.5819986e-09 -8.1840493e-09 -3.9086361e-09 -1.065331e-08 -379.9258 0 Loop time of 1.52833 on 1 procs for 843 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.920432694 -379.925800362 -379.925800362 Force two-norm initial, final = 0.864229 1.30495e-11 Force max component initial, final = 0.784576 9.31121e-12 Final line search alpha, max atom move = 1 9.31121e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.332 | 1.332 | 1.332 | 0.0 | 87.16 Neigh | 0.055505 | 0.055505 | 0.055505 | 0.0 | 3.63 Comm | 0.035977 | 0.035977 | 0.035977 | 0.0 | 2.35 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.06 Other | | 0.1037 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33534 -380.10464 -380.10464 -170.12467 414.15764 -16.63044 -907.90121 -380.10464 0 33600 -380.10941 -380.10941 4.417745 -1.5504188 11.50242 3.3012343 -380.10941 0 33700 -380.10949 -380.10949 -1.6324226 -1.4049134 -4.8114586 1.3191043 -380.10949 0 33800 -380.10949 -380.10949 -1.1538828 2.6696754 -0.78203338 -5.3492905 -380.10949 0 33900 -380.10949 -380.10949 -0.48010026 -0.64388995 -0.33874673 -0.45766412 -380.10949 0 34000 -380.10949 -380.10949 -0.0043049581 0.023672888 -0.0021520598 -0.034435702 -380.10949 0 34029 -380.10949 -380.10949 -0.00021541294 -0.0042473853 -0.0019514384 0.0055525849 -380.10949 0 Loop time of 0.885522 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 = -380.104637811 -380.109493129 -380.109493129 Force two-norm initial, final = 0.902503 6.35943e-06 Force max component initial, final = 0.793191 4.8524e-06 Final line search alpha, max atom move = 1 4.8524e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76148 | 0.76148 | 0.76148 | 0.0 | 85.99 Neigh | 0.043575 | 0.043575 | 0.043575 | 0.0 | 4.92 Comm | 0.021286 | 0.021286 | 0.021286 | 0.0 | 2.40 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.06 Other | | 0.05852 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 34029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34029 -380.27894 -380.27894 -168.63653 410.95288 66.388477 -983.25096 -380.27894 0 34100 -380.28327 -380.28327 -10.089476 -6.85026 -11.807067 -11.611102 -380.28327 0 34200 -380.28329 -380.28329 -0.059414057 -5.2174403 3.7404993 1.2986988 -380.28329 0 34300 -380.28329 -380.28329 -2.1622111 1.2318353 -5.5533936 -2.1650748 -380.28329 0 34400 -380.28329 -380.28329 0.065871495 -0.063244872 -0.29848504 0.5593444 -380.28329 0 34500 -380.28329 -380.28329 0.036520004 0.021319275 0.040876118 0.04736462 -380.28329 0 34600 -380.28329 -380.28329 0.043539075 -0.032878441 0.10545241 0.058043257 -380.28329 0 34700 -380.28329 -380.28329 0.010475564 0.01949628 0.0078152642 0.0041151491 -380.28329 0 34800 -380.28329 -380.28329 0.00019757422 0.0002189386 7.3933023e-05 0.00029985103 -380.28329 0 34900 -380.28329 -380.28329 2.3871787e-08 2.3572444e-08 -6.018802e-08 1.0823094e-07 -380.28329 0 35000 -380.28329 -380.28329 -4.4817434e-09 -2.883369e-08 -5.8065287e-09 2.1194989e-08 -380.28329 0 35040 -380.28329 -380.28329 -1.9590893e-09 -2.5687517e-09 -1.4199261e-11 -3.294317e-09 -380.28329 0 Loop time of 1.74406 on 1 procs for 1011 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.278942215 -380.283294918 -380.283294918 Force two-norm initial, final = 0.956909 4.07129e-12 Force max component initial, final = 0.858876 2.8787e-12 Final line search alpha, max atom move = 1 2.8787e-12 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5356 | 1.5356 | 1.5356 | 0.0 | 88.05 Neigh | 0.050712 | 0.050712 | 0.050712 | 0.0 | 2.91 Comm | 0.040212 | 0.040212 | 0.040212 | 0.0 | 2.31 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 0.06 Other | | 0.1163 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 35040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35040 -380.43442 -380.43442 -229.50993 193.81987 104.772 -987.12168 -380.43442 0 35100 -380.43766 -380.43766 31.465464 30.160972 23.708359 40.527061 -380.43766 0 35200 -380.43774 -380.43774 28.556987 40.752271 2.1306648 42.788027 -380.43774 0 35300 -380.43775 -380.43775 0.8277719 -0.25362743 1.5949489 1.1419942 -380.43775 0 35400 -380.43775 -380.43775 0.00686283 0.066041058 0.049920122 -0.09537269 -380.43775 0 35500 -380.43775 -380.43775 0.010617119 0.012969687 0.0098910271 0.0089906435 -380.43775 0 35600 -380.43775 -380.43775 0.0013752943 0.0013092754 0.0011690223 0.0016475852 -380.43775 0 35700 -380.43775 -380.43775 0.00029408072 -0.00022789307 -1.1007479e-05 0.0011211427 -380.43775 0 35800 -380.43775 -380.43775 5.1089454e-07 2.7496428e-06 -1.578457e-06 3.6149783e-07 -380.43775 0 35896 -380.43775 -380.43775 -1.1560714e-08 -6.6907462e-08 -2.1906893e-08 5.4132212e-08 -380.43775 0 Loop time of 1.56825 on 1 procs for 856 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.434423086 -380.437751728 -380.437751728 Force two-norm initial, final = 0.902352 7.79236e-11 Force max component initial, final = 0.862145 5.84127e-11 Final line search alpha, max atom move = 1 5.84127e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.332 | 1.332 | 1.332 | 0.0 | 84.94 Neigh | 0.094794 | 0.094794 | 0.094794 | 0.0 | 6.04 Comm | 0.038401 | 0.038401 | 0.038401 | 0.0 | 2.45 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.06 Other | | 0.1019 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36006 ave 36006 max 36006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36006 Ave neighs/atom = 310.397 Neighbor list builds = 127 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 : 35896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35896 -380.56428 -380.56428 -330.87378 -211.44396 80.191848 -861.36922 -380.56428 0 35900 -380.56475 -380.56475 -504.411 -138.42227 -961.52703 -413.28371 -380.56475 0 36000 -380.56632 -380.56632 -7.5933902 -8.7873533 -4.3457468 -9.6470707 -380.56632 0 36100 -380.56633 -380.56633 3.4033836 3.9179322 4.1944884 2.0977302 -380.56633 0 36200 -380.56633 -380.56633 0.058120092 0.10653659 0.041127386 0.026696303 -380.56633 0 36300 -380.56633 -380.56633 -0.35409097 -0.43499727 -0.2849712 -0.34230443 -380.56633 0 36400 -380.56633 -380.56633 -0.0053686282 0.040871412 -0.032363866 -0.024613431 -380.56633 0 36500 -380.56633 -380.56633 -0.00012079781 -0.0027763503 0.01161304 -0.0091990833 -380.56633 0 36600 -380.56633 -380.56633 9.3111399e-06 0.0019695598 0.0056887732 -0.0076303997 -380.56633 0 36700 -380.56633 -380.56633 -1.1055281e-07 -3.4124815e-06 -2.0733878e-06 5.1542109e-06 -380.56633 0 36800 -380.56633 -380.56633 -3.3479892e-07 -2.506378e-07 -3.8791093e-07 -3.6584801e-07 -380.56633 0 36881 -380.56633 -380.56633 1.6619687e-09 -7.7819339e-09 2.4723899e-09 1.029545e-08 -380.56633 0 Loop time of 1.72193 on 1 procs for 985 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.564282546 -380.566329244 -380.566329244 Force two-norm initial, final = 0.790684 1.19584e-11 Force max component initial, final = 0.752205 8.99206e-12 Final line search alpha, max atom move = 1 8.99206e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5092 | 1.5092 | 1.5092 | 0.0 | 87.65 Neigh | 0.054973 | 0.054973 | 0.054973 | 0.0 | 3.19 Comm | 0.040548 | 0.040548 | 0.040548 | 0.0 | 2.35 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.01 Modify | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.06 Other | | 0.1159 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36030 ave 36030 max 36030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36030 Ave neighs/atom = 310.603 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36881 -380.66419 -380.66419 -357.51283 -509.86065 104.33481 -667.01265 -380.66419 0 36900 -380.66505 -380.66505 78.861729 45.900985 152.58377 38.100431 -380.66505 0 37000 -380.66529 -380.66529 7.9332564 7.4309577 7.2923308 9.0764807 -380.66529 0 37100 -380.6653 -380.6653 0.47749722 0.72435388 0.98816892 -0.28003113 -380.6653 0 37200 -380.6653 -380.6653 0.0006916113 0.092754395 0.054020181 -0.14469974 -380.6653 0 37300 -380.6653 -380.6653 0.00066260574 0.0048166111 -0.0033068062 0.00047801231 -380.6653 0 37400 -380.6653 -380.6653 7.9096483e-05 0.00041991122 8.0860793e-05 -0.00026348256 -380.6653 0 37427 -380.6653 -380.6653 -4.9326823e-05 -1.820135e-05 -9.5550691e-05 -3.422843e-05 -380.6653 0 Loop time of 1.0147 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 = -380.664187245 -380.665301367 -380.665301367 Force two-norm initial, final = 0.744986 1.82895e-07 Force max component initial, final = 0.582359 8.33851e-08 Final line search alpha, max atom move = 1 8.33851e-08 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85923 | 0.85923 | 0.85923 | 0.0 | 84.68 Neigh | 0.062815 | 0.062815 | 0.062815 | 0.0 | 6.19 Comm | 0.025059 | 0.025059 | 0.025059 | 0.0 | 2.47 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.06 Other | | 0.06685 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 37427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37427 -380.73299 -380.73299 -325.3458 -666.48024 170.89831 -480.45546 -380.73299 0 37500 -380.73362 -380.73362 -10.756401 -17.375693 -17.357148 2.4636376 -380.73362 0 37600 -380.73363 -380.73363 3.5170602 3.1098107 6.200173 1.241197 -380.73363 0 37700 -380.73363 -380.73363 0.0031443692 0.018244631 -0.050953915 0.042142392 -380.73363 0 37800 -380.73363 -380.73363 -0.00010597003 -0.0018070707 -0.0015701911 0.0030593517 -380.73363 0 37900 -380.73363 -380.73363 1.0718232e-06 3.0730502e-05 -5.4083748e-05 2.6568716e-05 -380.73363 0 38000 -380.73363 -380.73363 -6.4805299e-09 -3.8573277e-10 -8.6728834e-09 -1.0382974e-08 -380.73363 0 38041 -380.73363 -380.73363 1.8733715e-08 2.5260941e-08 2.6118581e-08 4.8216239e-09 -380.73363 0 Loop time of 1.06596 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 = -380.732991724 -380.733627049 -380.733627049 Force two-norm initial, final = 0.735154 3.25894e-11 Force max component initial, final = 0.581758 2.27866e-11 Final line search alpha, max atom move = 1 2.27866e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93129 | 0.93129 | 0.93129 | 0.0 | 87.37 Neigh | 0.037998 | 0.037998 | 0.037998 | 0.0 | 3.56 Comm | 0.025183 | 0.025183 | 0.025183 | 0.0 | 2.36 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.06 Other | | 0.07068 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 38041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38041 -380.77259 -380.77259 -243.84133 -696.24013 263.01409 -298.29795 -380.77259 0 38100 -380.77294 -380.77294 -18.288117 -3.7463582 -33.596125 -17.521869 -380.77294 0 38200 -380.77296 -380.77296 -2.1255068 -2.4504542 -1.5068674 -2.4191989 -380.77296 0 38300 -380.77296 -380.77296 0.47573464 0.56420126 0.53176477 0.33123791 -380.77296 0 38400 -380.77296 -380.77296 0.0064637802 -0.001600583 0.010310216 0.010681707 -380.77296 0 38500 -380.77296 -380.77296 -0.0066536321 0.0047663857 -0.021031479 -0.0036958025 -380.77296 0 38600 -380.77296 -380.77296 0.011776149 0.018983001 0.013522157 0.0028232894 -380.77296 0 38700 -380.77296 -380.77296 -0.012010766 -0.014042216 -0.013478914 -0.008511168 -380.77296 0 38800 -380.77296 -380.77296 0.00059415711 0.0062373736 -0.0059290537 0.0014741514 -380.77296 0 38900 -380.77296 -380.77296 -7.6055694e-06 -1.0565379e-05 -4.5412025e-06 -7.7101269e-06 -380.77296 0 39000 -380.77296 -380.77296 3.0611672e-07 2.5902944e-07 3.0563687e-07 3.5368385e-07 -380.77296 0 39041 -380.77296 -380.77296 -3.7951727e-09 -6.4131763e-09 -3.5731633e-09 -1.3991784e-09 -380.77296 0 Loop time of 1.73774 on 1 procs for 1000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.772587697 -380.772957299 -380.772957299 Force two-norm initial, final = 0.700716 6.92137e-12 Force max component initial, final = 0.6076 5.59807e-12 Final line search alpha, max atom move = 1 5.59807e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5531 | 1.5531 | 1.5531 | 0.0 | 89.38 Neigh | 0.024338 | 0.024338 | 0.024338 | 0.0 | 1.40 Comm | 0.039372 | 0.039372 | 0.039372 | 0.0 | 2.27 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.0010746 | 0.0010746 | 0.0010746 | 0.0 | 0.06 Other | | 0.1196 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 39041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39041 -380.78534 -380.78534 -92.76956 -550.05366 373.48896 -101.74398 -380.78534 0 39100 -380.78553 -380.78553 -2.0657507 -3.2043696 -10.717215 7.7243326 -380.78553 0 39200 -380.78553 -380.78553 -0.64166681 2.2674751 -0.067219489 -4.125256 -380.78553 0 39300 -380.78554 -380.78554 3.8441793 3.7976655 4.5910368 3.1438357 -380.78554 0 39400 -380.78554 -380.78554 0.033952407 -0.015658215 0.50638039 -0.38886496 -380.78554 0 39500 -380.78554 -380.78554 -0.0512321 -0.027535649 -0.064900638 -0.061260012 -380.78554 0 39600 -380.78554 -380.78554 -0.00071606683 -0.0015931343 0.0018122222 -0.0023672884 -380.78554 0 39700 -380.78554 -380.78554 -1.7026308e-05 -0.0002592928 0.0005183608 -0.00031014692 -380.78554 0 39709 -380.78554 -380.78554 -0.00019611072 -0.00026095712 -0.00019885011 -0.00012852493 -380.78554 0 Loop time of 1.20494 on 1 procs for 668 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.785344613 -380.785536286 -380.785536286 Force two-norm initial, final = 0.587114 3.10024e-07 Force max component initial, final = 0.479941 2.27765e-07 Final line search alpha, max atom move = 1 2.27765e-07 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0473 | 1.0473 | 1.0473 | 0.0 | 86.92 Neigh | 0.046872 | 0.046872 | 0.046872 | 0.0 | 3.89 Comm | 0.028727 | 0.028727 | 0.028727 | 0.0 | 2.38 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.06 Other | | 0.08119 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 39709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39709 -380.7813 -380.7813 32.505678 18.537371 45.883623 33.096039 -380.7813 0 39800 -380.7813 -380.7813 0.025862842 0.068400414 0.050749698 -0.041561587 -380.7813 0 39900 -380.7813 -380.7813 0.023337961 0.02842648 0.01158909 0.029998312 -380.7813 0 40000 -380.7813 -380.7813 0.00040955906 0.00033096592 0.00025276011 0.00064495115 -380.7813 0 40044 -380.7813 -380.7813 -0.00011829422 0.00039622836 -0.00022181653 -0.0005292945 -380.7813 0 Loop time of 0.583909 on 1 procs for 335 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.78130156 -380.781304083 -380.781304083 Force two-norm initial, final = 0.0520801 6.56136e-07 Force max component initial, final = 0.0400324 4.61804e-07 Final line search alpha, max atom move = 1 4.61804e-07 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52958 | 0.52958 | 0.52958 | 0.0 | 90.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012832 | 0.012832 | 0.012832 | 0.0 | 2.20 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.07 Other | | 0.04102 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 40044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40044 -380.7684 -380.7684 93.250988 -290.6417 475.55124 94.84343 -380.7684 0 40100 -380.76854 -380.76854 1.2477484 1.1650337 -2.9866078 5.5648193 -380.76854 0 40200 -380.76854 -380.76854 0.060012087 -0.022050294 -0.034008255 0.23609481 -380.76854 0 40300 -380.76854 -380.76854 0.021042339 0.018279333 0.026741943 0.018105741 -380.76854 0 40400 -380.76854 -380.76854 5.2590461e-06 9.7446359e-05 -5.7255779e-05 -2.4413442e-05 -380.76854 0 40500 -380.76854 -380.76854 5.7943127e-08 6.0013846e-08 4.6015687e-08 6.7799847e-08 -380.76854 0 40553 -380.76854 -380.76854 -3.4140569e-09 -5.5827679e-09 3.997247e-09 -8.6566498e-09 -380.76854 0 Loop time of 0.866599 on 1 procs for 509 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.768403556 -380.76854211 -380.76854211 Force two-norm initial, final = 0.493514 1.24352e-11 Force max component initial, final = 0.414917 7.55323e-12 Final line search alpha, max atom move = 1 7.55323e-12 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77768 | 0.77768 | 0.77768 | 0.0 | 89.74 Neigh | 0.0086126 | 0.0086126 | 0.0086126 | 0.0 | 0.99 Comm | 0.019727 | 0.019727 | 0.019727 | 0.0 | 2.28 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.06 Other | | 0.05993 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 40553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40553 -380.73262 -380.73262 264.15778 -26.959537 551.88873 267.54414 -380.73262 0 40600 -380.73285 -380.73285 20.335166 -1.7385268 14.390307 48.353717 -380.73285 0 40700 -380.73286 -380.73286 1.5127344 2.3536861 4.1857848 -2.0012678 -380.73286 0 40800 -380.73287 -380.73287 1.4695038 0.96329353 1.7962099 1.649008 -380.73287 0 40900 -380.73287 -380.73287 -0.27561695 -0.16072323 0.2077758 -0.87390341 -380.73287 0 41000 -380.73287 -380.73287 -0.0003775743 -0.049152889 -0.027199844 0.07522001 -380.73287 0 41100 -380.73287 -380.73287 -0.00027076543 -0.00037167837 0.00037290653 -0.00081352446 -380.73287 0 41167 -380.73287 -380.73287 2.2295432e-06 2.1766928e-05 -1.1757226e-05 -3.3210723e-06 -380.73287 0 Loop time of 1.03836 on 1 procs for 614 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.732623758 -380.732865725 -380.732865725 Force two-norm initial, final = 0.536886 2.2416e-08 Force max component initial, final = 0.481553 1.89995e-08 Final line search alpha, max atom move = 1 1.89995e-08 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92025 | 0.92025 | 0.92025 | 0.0 | 88.62 Neigh | 0.024881 | 0.024881 | 0.024881 | 0.0 | 2.40 Comm | 0.023648 | 0.023648 | 0.023648 | 0.0 | 2.28 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.06 Other | | 0.06885 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 41167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41167 -380.67865 -380.67865 384.65418 147.44849 571.88862 434.62543 -380.67865 0 41200 -380.67918 -380.67918 -18.639649 -42.420722 2.2881191 -15.786342 -380.67918 0 41300 -380.67923 -380.67923 -6.3752565 -4.526842 -5.2777575 -9.3211699 -380.67923 0 41400 -380.67924 -380.67924 -3.6591784 -4.3809203 -2.4369629 -4.1596521 -380.67924 0 41500 -380.67924 -380.67924 -0.017917586 -0.011604125 -0.01644768 -0.025700955 -380.67924 0 41600 -380.67924 -380.67924 0.00037954036 0.00033486551 0.00040072028 0.00040303529 -380.67924 0 41659 -380.67924 -380.67924 -6.278609e-06 -6.0457042e-06 -6.1039034e-06 -6.6862194e-06 -380.67924 0 Loop time of 0.885573 on 1 procs for 492 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.678653838 -380.679235349 -380.679235349 Force two-norm initial, final = 0.643612 9.55861e-09 Force max component initial, final = 0.499097 5.83605e-09 Final line search alpha, max atom move = 1 5.83605e-09 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77627 | 0.77627 | 0.77627 | 0.0 | 87.66 Neigh | 0.028775 | 0.028775 | 0.028775 | 0.0 | 3.25 Comm | 0.020358 | 0.020358 | 0.020358 | 0.0 | 2.30 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.01 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.06 Other | | 0.05951 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 40 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41659 -380.61531 -380.61531 400.52106 114.72024 519.85057 566.99237 -380.61531 0 41700 -380.61636 -380.61636 -0.01657986 -0.68330594 -8.9288313 9.5623976 -380.61636 0 41800 -380.61647 -380.61647 -4.6961572 -9.5205672 -5.0206099 0.45270538 -380.61647 0 41900 -380.61648 -380.61648 -0.12496481 -0.43149587 -0.13592635 0.19252781 -380.61648 0 42000 -380.61648 -380.61648 -0.16494653 -0.42321574 0.29515393 -0.3667778 -380.61648 0 42100 -380.61648 -380.61648 -0.00077618138 -0.00064190486 -0.00063671334 -0.0010499259 -380.61648 0 42200 -380.61648 -380.61648 3.1892004e-06 4.6680527e-06 2.6943128e-06 2.2052357e-06 -380.61648 0 42249 -380.61648 -380.61648 -6.2133615e-08 1.4325962e-08 -2.4174952e-07 4.1022709e-08 -380.61648 0 Loop time of 1.07239 on 1 procs for 590 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.615313465 -380.6164754 -380.6164754 Force two-norm initial, final = 0.686786 3.23763e-10 Force max component initial, final = 0.494958 2.11063e-10 Final line search alpha, max atom move = 1 2.11063e-10 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92276 | 0.92276 | 0.92276 | 0.0 | 86.05 Neigh | 0.053221 | 0.053221 | 0.053221 | 0.0 | 4.96 Comm | 0.025485 | 0.025485 | 0.025485 | 0.0 | 2.38 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.06 Other | | 0.07014 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36050 ave 36050 max 36050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36050 Ave neighs/atom = 310.776 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 : 42249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42249 -380.55064 -380.55064 221.36843 -273.28211 403.15276 534.23464 -380.55064 0 42300 -380.55176 -380.55176 1.5378039 3.9768285 3.6675054 -3.0309222 -380.55176 0 42400 -380.55181 -380.55181 -0.32788301 0.34612357 -2.424819 1.0950464 -380.55181 0 42500 -380.55181 -380.55181 -1.4411621 0.77666064 -4.6993294 -0.40081754 -380.55181 0 42600 -380.55181 -380.55181 0.025076343 0.033753131 -0.0086062069 0.050082104 -380.55181 0 42700 -380.55181 -380.55181 0.00056298595 0.001897424 0.0008142693 -0.0010227355 -380.55181 0 42800 -380.55181 -380.55181 0.00066694337 0.00058014354 0.00055811918 0.00086256737 -380.55181 0 42900 -380.55181 -380.55181 0.00079114227 0.00089766905 0.00082406264 0.0006516951 -380.55181 0 43000 -380.55181 -380.55181 1.0239283e-05 8.5349364e-06 7.5016438e-06 1.4681269e-05 -380.55181 0 43028 -380.55181 -380.55181 2.8130404e-08 2.9560665e-08 2.5597767e-08 2.9232781e-08 -380.55181 0 Loop time of 1.3734 on 1 procs for 779 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.550643559 -380.551805826 -380.551805826 Force two-norm initial, final = 0.639058 4.93125e-11 Force max component initial, final = 0.4665 2.58244e-11 Final line search alpha, max atom move = 1 2.58244e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2101 | 1.2101 | 1.2101 | 0.0 | 88.11 Neigh | 0.038978 | 0.038978 | 0.038978 | 0.0 | 2.84 Comm | 0.031358 | 0.031358 | 0.031358 | 0.0 | 2.28 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.06 Other | | 0.09199 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36050 ave 36050 max 36050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36050 Ave neighs/atom = 310.776 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 : 43028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43028 -380.48876 -380.48876 57.933624 -543.19605 284.75674 432.24018 -380.48876 0 43100 -380.4896 -380.4896 6.5086669 4.9656925 7.5447882 7.01552 -380.4896 0 43200 -380.48961 -380.48961 1.1043147 1.7547858 -0.86788967 2.426048 -380.48961 0 43300 -380.48961 -380.48961 -0.0040161259 -0.015291921 0.015196125 -0.011952581 -380.48961 0 43400 -380.48961 -380.48961 0.00021057801 -0.0022388891 0.00049737038 0.0023732527 -380.48961 0 43500 -380.48961 -380.48961 -2.6919151e-05 5.4580736e-05 0.0002904339 -0.00042577209 -380.48961 0 43600 -380.48961 -380.48961 -5.7840799e-08 9.7373606e-07 5.2124785e-08 -1.1993832e-06 -380.48961 0 43679 -380.48961 -380.48961 -3.4959194e-09 -1.4196736e-08 -7.9124362e-11 3.7881019e-09 -380.48961 0 Loop time of 1.12313 on 1 procs for 651 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.488764331 -380.489611179 -380.489611179 Force two-norm initial, final = 0.659781 1.55015e-11 Force max component initial, final = 0.47441 1.24046e-11 Final line search alpha, max atom move = 1 1.24046e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99697 | 0.99697 | 0.99697 | 0.0 | 88.77 Neigh | 0.025058 | 0.025058 | 0.025058 | 0.0 | 2.23 Comm | 0.025442 | 0.025442 | 0.025442 | 0.0 | 2.27 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.06 Other | | 0.07485 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35986 ave 35986 max 35986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35986 Ave neighs/atom = 310.224 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 : 43679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43679 -380.43831 -380.43831 15.348601 -471.76086 181.27713 336.52954 -380.43831 0 43700 -380.43874 -380.43874 28.386512 33.319325 26.503678 25.336533 -380.43874 0 43800 -380.43883 -380.43883 -11.571657 -8.0826601 -7.8695148 -18.762796 -380.43883 0 43900 -380.43884 -380.43884 -0.28353438 -0.69232099 -0.20860082 0.050318657 -380.43884 0 44000 -380.43884 -380.43884 0.0064882063 0.034379613 0.0053932971 -0.020308291 -380.43884 0 44100 -380.43884 -380.43884 0.032579661 -0.0008199848 0.078256242 0.020302726 -380.43884 0 44200 -380.43884 -380.43884 0.00014229992 0.00010920985 0.00060945699 -0.00029176707 -380.43884 0 44300 -380.43884 -380.43884 4.0835617e-06 -7.4577146e-07 1.3455958e-05 -4.5950151e-07 -380.43884 0 44400 -380.43884 -380.43884 -1.6368721e-08 -4.5604534e-08 -2.321387e-08 1.9712243e-08 -380.43884 0 44419 -380.43884 -380.43884 7.2383024e-08 9.4356407e-08 2.1103592e-08 1.0168907e-07 -380.43884 0 Loop time of 1.32559 on 1 procs for 740 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.438309802 -380.438835531 -380.438835531 Force two-norm initial, final = 0.533386 1.23885e-10 Force max component initial, final = 0.412053 8.88025e-11 Final line search alpha, max atom move = 1 8.88025e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1604 | 1.1604 | 1.1604 | 0.0 | 87.54 Neigh | 0.044759 | 0.044759 | 0.044759 | 0.0 | 3.38 Comm | 0.03128 | 0.03128 | 0.03128 | 0.0 | 2.36 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.06 Other | | 0.08818 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 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 : 44419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44419 -380.40895 -380.40895 6.8001004 -259.58999 73.331059 206.65924 -380.40895 0 44500 -380.40913 -380.40913 5.3833807 3.5291587 8.3977266 4.2232569 -380.40913 0 44600 -380.40914 -380.40914 -0.95054199 -1.3889357 -0.40214215 -1.0605481 -380.40914 0 44700 -380.40914 -380.40914 0.17157964 -0.14298985 0.10689938 0.55082938 -380.40914 0 44800 -380.40914 -380.40914 -0.0036634668 0.016411339 -0.11043255 0.083030808 -380.40914 0 44900 -380.40914 -380.40914 5.1510462e-05 0.00023326331 -0.00032524754 0.00024651563 -380.40914 0 45000 -380.40914 -380.40914 4.4406688e-05 5.9529612e-05 -2.1147691e-05 9.4838144e-05 -380.40914 0 45081 -380.40914 -380.40914 -2.9040614e-05 -9.2708912e-06 -3.8570811e-05 -3.9280139e-05 -380.40914 0 Loop time of 1.13922 on 1 procs for 662 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.408947734 -380.409136613 -380.409136613 Force two-norm initial, final = 0.298518 5.35786e-08 Force max component initial, final = 0.226747 3.43064e-08 Final line search alpha, max atom move = 1 3.43064e-08 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.01 | 1.01 | 1.01 | 0.0 | 88.66 Neigh | 0.027619 | 0.027619 | 0.027619 | 0.0 | 2.42 Comm | 0.025688 | 0.025688 | 0.025688 | 0.0 | 2.25 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.06 Other | | 0.07508 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 45081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45081 -380.40597 -380.40597 -9.0851977 -15.314264 -42.48947 30.54814 -380.40597 0 45100 -380.40599 -380.40599 1.166468 1.5346754 19.771445 -17.806717 -380.40599 0 45200 -380.406 -380.406 -1.4810761 -1.845385 -2.7303656 0.13252238 -380.406 0 45300 -380.406 -380.406 -0.24928826 -0.26401096 -0.20929743 -0.2745564 -380.406 0 45400 -380.406 -380.406 -0.499647 -1.2205256 -0.029917803 -0.24849756 -380.406 0 45500 -380.406 -380.406 0.00042576724 -0.036305346 0.048693315 -0.011110667 -380.406 0 45595 -380.406 -380.406 -0.0021419315 0.020136476 -0.024151017 -0.0024112528 -380.406 0 Loop time of 0.881576 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 = -380.405970071 -380.406000082 -380.406000082 Force two-norm initial, final = 0.0497858 3.54155e-05 Force max component initial, final = 0.0371149 2.10965e-05 Final line search alpha, max atom move = 1 2.10965e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79 | 0.79 | 0.79 | 0.0 | 89.61 Neigh | 0.01304 | 0.01304 | 0.01304 | 0.0 | 1.48 Comm | 0.019574 | 0.019574 | 0.019574 | 0.0 | 2.22 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.06 Other | | 0.05833 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 45595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45595 -380.4288 -380.4288 -40.150504 217.32404 -159.14227 -178.63327 -380.4288 0 45600 -380.42892 -380.42892 -83.100432 15.551761 -230.93895 -33.914111 -380.42892 0 45700 -380.42902 -380.42902 0.70269219 1.2465969 0.79714564 0.064334009 -380.42902 0 45800 -380.42902 -380.42902 -0.15981944 0.14407765 -1.50801 0.88447407 -380.42902 0 45900 -380.42902 -380.42902 -0.14358855 -0.086538814 -0.18663267 -0.15759418 -380.42902 0 46000 -380.42902 -380.42902 3.1848518e-05 -0.00051725673 0.0011038335 -0.00049103119 -380.42902 0 46100 -380.42902 -380.42902 2.1365762e-05 2.1002551e-05 1.5738786e-05 2.7355948e-05 -380.42902 0 46200 -380.42902 -380.42902 1.8158715e-07 -8.7202594e-08 2.7025994e-07 3.617041e-07 -380.42902 0 46300 -380.42902 -380.42902 2.1959547e-07 2.2141507e-07 1.8473689e-07 2.5263445e-07 -380.42902 0 46346 -380.42902 -380.42902 -2.9186737e-09 -3.2496874e-09 -4.8179018e-09 -6.8843183e-10 -380.42902 0 Loop time of 1.34739 on 1 procs for 751 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.428800672 -380.429023741 -380.429023741 Force two-norm initial, final = 0.285443 7.99457e-12 Force max component initial, final = 0.189833 4.20856e-12 Final line search alpha, max atom move = 1 4.20856e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2 | 1.2 | 1.2 | 0.0 | 89.06 Neigh | 0.025633 | 0.025633 | 0.025633 | 0.0 | 1.90 Comm | 0.030391 | 0.030391 | 0.030391 | 0.0 | 2.26 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.06 Other | | 0.09042 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 35 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 : 46346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46346 -380.47178 -380.47178 -96.823926 379.87053 -274.06733 -396.27498 -380.47178 0 46400 -380.47246 -380.47246 26.935401 31.526511 50.064368 -0.78467701 -380.47246 0 46500 -380.47249 -380.47249 4.4791856 4.6294157 3.7465068 5.0616344 -380.47249 0 46600 -380.47249 -380.47249 0.27820857 1.3132513 0.51314596 -0.9917715 -380.47249 0 46700 -380.47249 -380.47249 0.0069785846 -0.030227401 0.016798315 0.03436484 -380.47249 0 46793 -380.47249 -380.47249 0.0074222171 0.01146172 0.015979741 -0.0051748093 -380.47249 0 Loop time of 0.843636 on 1 procs for 447 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.471782379 -380.472489226 -380.472489226 Force two-norm initial, final = 0.540871 1.79621e-05 Force max component initial, final = 0.346128 1.39581e-05 Final line search alpha, max atom move = 1 1.39581e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71395 | 0.71395 | 0.71395 | 0.0 | 84.63 Neigh | 0.054815 | 0.054815 | 0.054815 | 0.0 | 6.50 Comm | 0.020393 | 0.020393 | 0.020393 | 0.0 | 2.42 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.05 Other | | 0.05393 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 46793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46793 -380.5271 -380.5271 -232.05809 308.5205 -397.81837 -606.8764 -380.5271 0 46800 -380.52791 -380.52791 -187.49759 -187.36343 -340.48553 -34.6438 -380.52791 0 46900 -380.52838 -380.52838 -21.064342 -6.947467 -13.384833 -42.860725 -380.52838 0 47000 -380.52841 -380.52841 7.747373 10.80311 10.849209 1.5898007 -380.52841 0 47100 -380.52842 -380.52842 -2.1960052 -4.980976 -3.7216438 2.1146041 -380.52842 0 47200 -380.52842 -380.52842 -0.023105287 -0.08266501 -0.024083155 0.037432304 -380.52842 0 47300 -380.52842 -380.52842 0.039442257 0.016843195 0.042757327 0.05872625 -380.52842 0 47400 -380.52842 -380.52842 0.001683117 0.0011901523 0.0027623434 0.0010968553 -380.52842 0 47500 -380.52842 -380.52842 1.7214628e-06 1.7778443e-06 1.6376901e-06 1.7488541e-06 -380.52842 0 47600 -380.52842 -380.52842 1.4460697e-08 5.6940436e-10 9.2070757e-08 -4.9258069e-08 -380.52842 0 47676 -380.52842 -380.52842 -1.6088437e-09 -6.5892392e-10 2.2874472e-09 -6.4550543e-09 -380.52842 0 Loop time of 1.704 on 1 procs for 883 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.527103711 -380.528417405 -380.528417405 Force two-norm initial, final = 0.696536 7.73506e-12 Force max component initial, final = 0.530026 5.63822e-12 Final line search alpha, max atom move = 1 5.63822e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.365 | 1.365 | 1.365 | 0.0 | 80.10 Neigh | 0.1922 | 0.1922 | 0.1922 | 0.0 | 11.28 Comm | 0.04419 | 0.04419 | 0.04419 | 0.0 | 2.59 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.05 Other | | 0.1015 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 262 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47676 -380.58955 -380.58955 -440.57257 -35.138636 -533.75663 -752.82245 -380.58955 0 47700 -380.59103 -380.59103 -78.829353 1.8880146 -147.71875 -90.657319 -380.59103 0 47800 -380.59125 -380.59125 1.0426228 0.71459932 2.0846418 0.32862733 -380.59125 0 47900 -380.59125 -380.59125 0.76845075 0.57795697 0.8371453 0.89024999 -380.59125 0 48000 -380.59125 -380.59125 0.20364956 0.39763894 0.34600722 -0.13269747 -380.59125 0 48100 -380.59125 -380.59125 -0.23274342 -0.49154313 -0.18619078 -0.02049635 -380.59125 0 48200 -380.59125 -380.59125 -0.011739395 -0.034619218 -0.086248609 0.085649643 -380.59125 0 48300 -380.59125 -380.59125 0.055823668 0.062310074 0.043855158 0.061305771 -380.59125 0 48400 -380.59125 -380.59125 -0.0035961111 0.06286671 0.0048298701 -0.078484913 -380.59125 0 48495 -380.59125 -380.59125 0.0001491434 -0.00077365237 0.0018768643 -0.00065578173 -380.59125 0 Loop time of 1.44477 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 = -380.589549647 -380.591250764 -380.591250764 Force two-norm initial, final = 0.816551 1.88229e-06 Force max component initial, final = 0.657367 1.63864e-06 Final line search alpha, max atom move = 1 1.63864e-06 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.247 | 1.247 | 1.247 | 0.0 | 86.31 Neigh | 0.072899 | 0.072899 | 0.072899 | 0.0 | 5.05 Comm | 0.033651 | 0.033651 | 0.033651 | 0.0 | 2.33 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.06 Other | | 0.09022 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48495 -380.65186 -380.65186 -457.43406 -103.86545 -623.94825 -644.48846 -380.65186 0 48500 -380.65254 -380.65254 -15.486338 116.81435 -223.56832 60.294962 -380.65254 0 48600 -380.6529 -380.6529 -0.11683875 1.5770254 3.7265847 -5.6541263 -380.6529 0 48700 -380.6529 -380.6529 -0.40086375 1.5854808 -0.22253857 -2.5655335 -380.6529 0 48800 -380.6529 -380.6529 0.64566411 -0.19671895 0.53805242 1.5956588 -380.6529 0 48900 -380.6529 -380.6529 0.015595289 0.013396756 -0.035170428 0.068559538 -380.6529 0 49000 -380.6529 -380.6529 0.011382345 0.039499044 -0.0034124476 -0.0019395623 -380.6529 0 49100 -380.6529 -380.6529 0.0008093417 0.0033742866 -0.00014699017 -0.00079927138 -380.6529 0 49200 -380.6529 -380.6529 -9.8270837e-07 -3.9270358e-05 -2.8038777e-05 6.436101e-05 -380.6529 0 49272 -380.6529 -380.6529 -1.2384432e-07 -1.9181259e-07 -1.1752161e-07 -6.2198757e-08 -380.6529 0 Loop time of 1.42942 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 = -380.651857802 -380.652904204 -380.652904204 Force two-norm initial, final = 0.794748 3.85398e-10 Force max component initial, final = 0.562599 1.67372e-10 Final line search alpha, max atom move = 1 1.67372e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2632 | 1.2632 | 1.2632 | 0.0 | 88.37 Neigh | 0.038677 | 0.038677 | 0.038677 | 0.0 | 2.71 Comm | 0.032057 | 0.032057 | 0.032057 | 0.0 | 2.24 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.06 Other | | 0.09444 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 49272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49272 -380.69982 -380.69982 -322.89708 85.671011 -642.11078 -412.25146 -380.69982 0 49300 -380.70023 -380.70023 -1.0658632 -3.669786 -18.595098 19.067294 -380.70023 0 49400 -380.70026 -380.70026 3.2246576 1.524097 5.7622223 2.3876536 -380.70026 0 49500 -380.70026 -380.70026 -0.035971958 -0.14486137 0.091778064 -0.05483257 -380.70026 0 49600 -380.70026 -380.70026 -0.011325702 -0.013000977 -0.0082606564 -0.012715473 -380.70026 0 49700 -380.70026 -380.70026 1.2994644e-05 1.0307996e-05 1.1603726e-05 1.7072209e-05 -380.70026 0 49800 -380.70026 -380.70026 -1.2727573e-08 1.1669968e-08 1.5610047e-09 -5.1413692e-08 -380.70026 0 49881 -380.70026 -380.70026 9.4539892e-09 1.8667388e-08 3.8292569e-12 9.6907504e-09 -380.70026 0 Loop time of 1.08234 on 1 procs for 609 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.699824681 -380.700256579 -380.700256579 Force two-norm initial, final = 0.672398 1.89189e-11 Force max component initial, final = 0.560362 1.62839e-11 Final line search alpha, max atom move = 1 1.62839e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96871 | 0.96871 | 0.96871 | 0.0 | 89.50 Neigh | 0.017356 | 0.017356 | 0.017356 | 0.0 | 1.60 Comm | 0.023922 | 0.023922 | 0.023922 | 0.0 | 2.21 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.06 Other | | 0.07156 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49881 -380.72339 -380.72339 -148.36092 336.68036 -597.30822 -184.45491 -380.72339 0 49900 -380.72361 -380.72361 18.938498 17.007309 13.682223 26.125961 -380.72361 0 50000 -380.72362 -380.72362 -1.5695387 -10.151123 1.0207887 4.4217185 -380.72362 0 50100 -380.72362 -380.72362 0.27175628 0.73887945 2.2014388 -2.1250494 -380.72362 0 50200 -380.72362 -380.72362 0.21705848 0.22466677 0.28615788 0.1403508 -380.72362 0 50300 -380.72362 -380.72362 -0.0010096756 -0.00047484059 -0.0014236303 -0.001130556 -380.72362 0 50321 -380.72362 -380.72362 -1.3966621e-05 -3.942576e-05 -4.525853e-05 4.2784426e-05 -380.72362 0 Loop time of 0.768151 on 1 procs for 440 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.723392293 -380.723621283 -380.723621283 Force two-norm initial, final = 0.620038 8.42487e-08 Force max component initial, final = 0.521159 3.95004e-08 Final line search alpha, max atom move = 1 3.95004e-08 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68477 | 0.68477 | 0.68477 | 0.0 | 89.15 Neigh | 0.015809 | 0.015809 | 0.015809 | 0.0 | 2.06 Comm | 0.01704 | 0.01704 | 0.01704 | 0.0 | 2.22 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.06 Other | | 0.04997 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 22 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 : 50321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50321 -380.71796 -380.71796 34.622071 572.89901 -510.9225 41.889707 -380.71796 0 50400 -380.71818 -380.71818 2.3347963 1.431064 6.559357 -0.98603214 -380.71818 0 50500 -380.71819 -380.71819 2.0073672 -0.32524594 1.8767239 4.4706236 -380.71819 0 50600 -380.71819 -380.71819 -0.87382469 -1.281187 -1.1693186 -0.17096846 -380.71819 0 50700 -380.71819 -380.71819 -0.19467443 -1.3965993 1.066384 -0.25380792 -380.71819 0 50800 -380.71819 -380.71819 0.21537427 0.19005924 0.29696944 0.15909415 -380.71819 0 50900 -380.71819 -380.71819 -0.058065412 0.054172437 -0.056447229 -0.17192144 -380.71819 0 50969 -380.71819 -380.71819 -0.014690897 -0.043030321 0.070247272 -0.071289641 -380.71819 0 Loop time of 1.15317 on 1 procs for 648 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.717960586 -380.718185902 -380.718185902 Force two-norm initial, final = 0.670857 0.000108657 Force max component initial, final = 0.499816 6.21962e-05 Final line search alpha, max atom move = 1 6.21962e-05 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0433 | 1.0433 | 1.0433 | 0.0 | 90.47 Neigh | 0.0067003 | 0.0067003 | 0.0067003 | 0.0 | 0.58 Comm | 0.02488 | 0.02488 | 0.02488 | 0.0 | 2.16 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.06 Other | | 0.07747 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50969 -380.6817 -380.6817 187.29591 715.03632 -409.26481 256.11622 -380.6817 0 51000 -380.68203 -380.68203 -27.468615 -26.14568 -24.446893 -31.81327 -380.68203 0 51100 -380.68205 -380.68205 -1.9774821 0.28464118 -5.6482895 -0.56879813 -380.68205 0 51200 -380.68205 -380.68205 -0.088830447 -0.18761287 0.066355654 -0.14523413 -380.68205 0 51300 -380.68205 -380.68205 -0.11461122 -0.16971584 0.0028127547 -0.17693058 -380.68205 0 51400 -380.68205 -380.68205 6.5574934e-05 0.0065890778 -0.0014453873 -0.0049469657 -380.68205 0 51450 -380.68205 -380.68205 -0.00076546163 -0.00077392905 -0.00084948588 -0.00067296996 -380.68205 0 Loop time of 0.876393 on 1 procs for 481 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.68170435 -380.68205167 -380.68205167 Force two-norm initial, final = 0.753429 1.18525e-06 Force max component initial, final = 0.623834 7.41527e-07 Final line search alpha, max atom move = 1 7.41527e-07 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74983 | 0.74983 | 0.74983 | 0.0 | 85.56 Neigh | 0.050309 | 0.050309 | 0.050309 | 0.0 | 5.74 Comm | 0.020637 | 0.020637 | 0.020637 | 0.0 | 2.35 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.06 Other | | 0.05497 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 51450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51450 -380.61414 -380.61414 270.18767 701.47862 -314.51464 423.59903 -380.61414 0 51500 -380.61465 -380.61465 1.6209892 -7.0538661 9.6592387 2.2575951 -380.61465 0 51600 -380.61467 -380.61467 2.1169423 2.7129078 2.9915577 0.64636144 -380.61467 0 51700 -380.61467 -380.61467 0.0039262988 0.015320068 -0.003185614 -0.00035555767 -380.61467 0 51800 -380.61467 -380.61467 0.00041214804 0.0011240057 0.00011922023 -6.7818311e-06 -380.61467 0 51853 -380.61467 -380.61467 -2.710788e-05 -7.6824201e-06 -1.0960263e-05 -6.2680956e-05 -380.61467 0 Loop time of 0.73579 on 1 procs for 403 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.614141377 -380.614671447 -380.614671447 Force two-norm initial, final = 0.767826 6.14498e-08 Force max component initial, final = 0.612078 5.46954e-08 Final line search alpha, max atom move = 1 5.46954e-08 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62789 | 0.62789 | 0.62789 | 0.0 | 85.34 Neigh | 0.043624 | 0.043624 | 0.043624 | 0.0 | 5.93 Comm | 0.01747 | 0.01747 | 0.01747 | 0.0 | 2.37 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.06 Other | | 0.04632 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 51853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51853 -380.51605 -380.51605 280.42779 556.07297 -239.98104 525.19143 -380.51605 0 51900 -380.51676 -380.51676 -59.775215 21.35212 -63.952202 -136.72556 -380.51676 0 52000 -380.51681 -380.51681 2.0461652 7.2335861 1.5843974 -2.6794879 -380.51681 0 52100 -380.51681 -380.51681 -0.27225859 0.5386329 -0.80425956 -0.55114913 -380.51681 0 52200 -380.51681 -380.51681 0.010351086 -0.0052833506 0.018475066 0.017861544 -380.51681 0 52300 -380.51681 -380.51681 4.0317814e-05 2.4280981e-05 6.7928925e-05 2.8743534e-05 -380.51681 0 52400 -380.51681 -380.51681 -3.9419237e-07 -2.3650151e-07 -1.7851827e-06 8.3910705e-07 -380.51681 0 52482 -380.51681 -380.51681 7.5010482e-09 9.3616408e-09 1.7819739e-08 -4.6782349e-09 -380.51681 0 Loop time of 1.14705 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 = -380.516054256 -380.516813483 -380.516813483 Force two-norm initial, final = 0.703905 2.01461e-11 Force max component initial, final = 0.485289 1.55591e-11 Final line search alpha, max atom move = 1 1.55591e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99737 | 0.99737 | 0.99737 | 0.0 | 86.95 Neigh | 0.048927 | 0.048927 | 0.048927 | 0.0 | 4.27 Comm | 0.026532 | 0.026532 | 0.026532 | 0.0 | 2.31 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.06 Other | | 0.07345 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5913 ave 5913 max 5913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 52482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52482 -380.39014 -380.39014 223.47589 288.15371 -200.67681 582.95077 -380.39014 0 52500 -380.39108 -380.39108 -31.149447 -21.5115 -58.295582 -13.641259 -380.39108 0 52600 -380.39128 -380.39128 -0.64605493 -0.59282036 -3.0177845 1.6724401 -380.39128 0 52700 -380.39129 -380.39129 -0.24964949 2.7319606 -0.936201 -2.5447081 -380.39129 0 52800 -380.39129 -380.39129 0.32596983 0.78435371 0.35408187 -0.16052609 -380.39129 0 52900 -380.39129 -380.39129 0.022497617 -0.014253674 0.0093495228 0.072397003 -380.39129 0 53000 -380.39129 -380.39129 -0.0011426141 -0.0016316302 -0.00031820406 -0.0014780081 -380.39129 0 53011 -380.39129 -380.39129 -8.4881071e-05 6.7657242e-05 -0.00043458746 0.000112287 -380.39129 0 Loop time of 0.986122 on 1 procs for 529 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.390143218 -380.391287895 -380.391287895 Force two-norm initial, final = 0.603214 6.37033e-07 Force max component initial, final = 0.508843 3.79488e-07 Final line search alpha, max atom move = 1 3.79488e-07 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84806 | 0.84806 | 0.84806 | 0.0 | 86.00 Neigh | 0.051529 | 0.051529 | 0.051529 | 0.0 | 5.23 Comm | 0.023034 | 0.023034 | 0.023034 | 0.0 | 2.34 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.06 Other | | 0.0628 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 53011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53011 -380.24048 -380.24048 107.44894 -101.27741 -205.07223 628.69645 -380.24048 0 53100 -380.24233 -380.24233 0.46879228 -6.6820699 15.727878 -7.6394312 -380.24233 0 53200 -380.24234 -380.24234 0.43849208 -0.50726539 1.0283644 0.79437727 -380.24234 0 53300 -380.24234 -380.24234 0.31139354 -0.34782194 0.85733217 0.42467038 -380.24234 0 53400 -380.24234 -380.24234 -0.015258348 0.038032425 -0.049269851 -0.034537616 -380.24234 0 53408 -380.24234 -380.24234 0.046547598 0.036170755 0.042670437 0.060801603 -380.24234 0 Loop time of 0.775994 on 1 procs for 397 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.240477581 -380.242343489 -380.242343489 Force two-norm initial, final = 0.599666 7.22073e-05 Force max component initial, final = 0.548871 5.30687e-05 Final line search alpha, max atom move = 1 5.30687e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64534 | 0.64534 | 0.64534 | 0.0 | 83.16 Neigh | 0.062347 | 0.062347 | 0.062347 | 0.0 | 8.03 Comm | 0.019145 | 0.019145 | 0.019145 | 0.0 | 2.47 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.05 Other | | 0.04865 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 53408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53408 -380.07291 -380.07291 32.568048 -404.09083 -180.2098 682.00477 -380.07291 0 53500 -380.07594 -380.07594 -1.1116058 -20.015607 37.71802 -21.037231 -380.07594 0 53600 -380.076 -380.076 -12.35927 -12.735032 -5.2750698 -19.067709 -380.076 0 53700 -380.076 -380.076 -1.0986504 -0.36381029 0.50511163 -3.4372525 -380.076 0 53800 -380.076 -380.076 -0.18397433 -0.462196 -0.018550665 -0.071176323 -380.076 0 53900 -380.076 -380.076 -0.031052112 0.017874121 -0.086886606 -0.024143852 -380.076 0 54000 -380.076 -380.076 -0.0011570283 -0.00047596382 -0.0012191539 -0.0017759672 -380.076 0 54100 -380.076 -380.076 -4.1397876e-05 -5.4970457e-05 -3.7630088e-05 -3.1593084e-05 -380.076 0 54200 -380.076 -380.076 -7.1297831e-08 -1.1986142e-06 5.6356533e-07 4.2115535e-07 -380.076 0 54209 -380.076 -380.076 -6.8113418e-07 -2.9007964e-07 -1.1986607e-06 -5.5466216e-07 -380.076 0 Loop time of 1.49826 on 1 procs for 801 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.072907329 -380.076003076 -380.076003076 Force two-norm initial, final = 0.730287 1.18554e-09 Force max component initial, final = 0.595495 1.04678e-09 Final line search alpha, max atom move = 1 1.04678e-09 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.287 | 1.287 | 1.287 | 0.0 | 85.90 Neigh | 0.079137 | 0.079137 | 0.079137 | 0.0 | 5.28 Comm | 0.035237 | 0.035237 | 0.035237 | 0.0 | 2.35 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.06 Other | | 0.09578 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 112 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 : 54209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54209 -379.89735 -379.89735 58.63962 -466.59196 -83.079245 725.59006 -379.89735 0 54300 -379.90196 -379.90196 -2.1505613 -5.4992557 -0.10474957 -0.8476787 -379.90196 0 54400 -379.90197 -379.90197 -4.4659546 -2.5712934 -5.4325566 -5.3940136 -379.90197 0 54500 -379.90197 -379.90197 -2.6031317 -3.0680002 -2.8096838 -1.9317112 -379.90197 0 54600 -379.90197 -379.90197 -0.30906997 0.3231224 -1.113031 -0.13730129 -379.90197 0 54700 -379.90197 -379.90197 -0.0015598799 -0.0010017158 -2.7754254e-05 -0.0036501696 -379.90197 0 54800 -379.90197 -379.90197 -0.00037510504 -0.0018161148 -0.00019650593 0.00088730557 -379.90197 0 54900 -379.90197 -379.90197 -2.4720779e-05 1.141424e-05 -9.2673251e-05 7.0966756e-06 -379.90197 0 54981 -379.90197 -379.90197 -7.8349368e-08 -1.6621827e-07 2.9098685e-08 -9.7928516e-08 -379.90197 0 Loop time of 1.40421 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 = -379.897353517 -379.901970377 -379.901970377 Force two-norm initial, final = 0.784306 1.81423e-10 Force max component initial, final = 0.633652 1.45259e-10 Final line search alpha, max atom move = 1 1.45259e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2256 | 1.2256 | 1.2256 | 0.0 | 87.28 Neigh | 0.055438 | 0.055438 | 0.055438 | 0.0 | 3.95 Comm | 0.032163 | 0.032163 | 0.032163 | 0.0 | 2.29 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.06 Other | | 0.09005 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 54981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54981 -379.72599 -379.72599 122.63982 -381.72799 18.493247 731.15421 -379.72599 0 55000 -379.73052 -379.73052 -297.03973 -223.31901 -378.02084 -289.77934 -379.73052 0 55100 -379.73173 -379.73173 8.5052088 0.53191332 30.857599 -5.8738857 -379.73173 0 55200 -379.73176 -379.73176 1.43114 0.54483654 0.92548191 2.8231015 -379.73176 0 55300 -379.73177 -379.73177 0.2814844 0.26474162 0.22586284 0.35384875 -379.73177 0 55337 -379.73177 -379.73177 0.014566586 -0.13405963 0.034362057 0.14339733 -379.73177 0 Loop time of 0.775725 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 = -379.725988336 -379.731765413 -379.731765413 Force two-norm initial, final = 0.755352 0.000174919 Force max component initial, final = 0.638689 0.00012524 Final line search alpha, max atom move = 1 0.00012524 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59799 | 0.59799 | 0.59799 | 0.0 | 77.09 Neigh | 0.11065 | 0.11065 | 0.11065 | 0.0 | 14.26 Comm | 0.021101 | 0.021101 | 0.021101 | 0.0 | 2.72 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.05 Other | | 0.04551 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35903 ave 35903 max 35903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35903 Ave neighs/atom = 309.509 Neighbor list builds = 144 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55337 -379.56908 -379.56908 164.0069 -261.41188 52.896181 700.53641 -379.56908 0 55400 -379.5748 -379.5748 -55.690008 -36.179611 -46.655155 -84.235259 -379.5748 0 55500 -379.57507 -379.57507 4.5590407 4.7705123 3.9013327 5.0052771 -379.57507 0 55600 -379.57508 -379.57508 2.3285555 3.6593838 7.2427609 -3.9164782 -379.57508 0 55700 -379.57508 -379.57508 -0.30446672 -0.24091558 -0.36171352 -0.31077107 -379.57508 0 55800 -379.57508 -379.57508 -0.00086065589 -0.0006685235 -0.0014023334 -0.00051111081 -379.57508 0 55900 -379.57508 -379.57508 8.1703955e-06 3.5287118e-05 3.3097701e-05 -4.3873633e-05 -379.57508 0 56000 -379.57508 -379.57508 2.0742955e-06 1.3793467e-06 2.4594496e-06 2.3840901e-06 -379.57508 0 56004 -379.57508 -379.57508 -1.146208e-06 -2.3243814e-06 -3.3017327e-07 -7.8406941e-07 -379.57508 0 Loop time of 1.29857 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 = -379.56908307 -379.575078676 -379.575078676 Force two-norm initial, final = 0.692795 2.27921e-09 Force max component initial, final = 0.612199 2.0329e-09 Final line search alpha, max atom move = 1 2.0329e-09 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0768 | 1.0768 | 1.0768 | 0.0 | 82.92 Neigh | 0.10822 | 0.10822 | 0.10822 | 0.0 | 8.33 Comm | 0.031874 | 0.031874 | 0.031874 | 0.0 | 2.45 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.05 Other | | 0.08083 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35887 ave 35887 max 35887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35887 Ave neighs/atom = 309.371 Neighbor list builds = 146 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56004 -379.43287 -379.43287 161.30223 -167.44027 -6.1117935 657.45876 -379.43287 0 56100 -379.43813 -379.43813 -6.9082006 -25.439485 4.3167461 0.39813702 -379.43813 0 56200 -379.43821 -379.43821 7.6548172 7.3375783 11.5811 4.0457736 -379.43821 0 56300 -379.43821 -379.43821 0.787833 1.457667 -0.96873763 1.8745696 -379.43821 0 56400 -379.43821 -379.43821 0.021907311 -0.0010858271 0.027485407 0.039322353 -379.43821 0 56500 -379.43821 -379.43821 0.0015480576 0.0017521392 0.0011510941 0.0017409394 -379.43821 0 56600 -379.43821 -379.43821 6.6868272e-06 1.4244837e-05 -2.3830456e-06 8.1986897e-06 -379.43821 0 56700 -379.43821 -379.43821 4.566808e-08 3.2078741e-08 -1.3294991e-07 2.3787541e-07 -379.43821 0 56780 -379.43821 -379.43821 -2.2051173e-08 -3.0526963e-08 -1.4503768e-08 -2.1122788e-08 -379.43821 0 Loop time of 1.49146 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 = -379.4328704 -379.438213559 -379.438213559 Force two-norm initial, final = 0.627334 3.94771e-11 Force max component initial, final = 0.57484 2.67095e-11 Final line search alpha, max atom move = 1 2.67095e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2503 | 1.2503 | 1.2503 | 0.0 | 83.83 Neigh | 0.11038 | 0.11038 | 0.11038 | 0.0 | 7.40 Comm | 0.036202 | 0.036202 | 0.036202 | 0.0 | 2.43 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.06 Other | | 0.09364 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35871 ave 35871 max 35871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35871 Ave neighs/atom = 309.233 Neighbor list builds = 149 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56780 -379.32054 -379.32054 129.9962 -129.47085 -106.02201 625.48147 -379.32054 0 56800 -379.3238 -379.3238 -30.540743 -96.887122 46.885077 -41.620185 -379.3238 0 56900 -379.32484 -379.32484 -13.541893 9.4588085 -60.192787 10.108299 -379.32484 0 57000 -379.32487 -379.32487 -1.1170231 -0.50379332 -4.8319866 1.9847108 -379.32487 0 57100 -379.32487 -379.32487 0.48186743 -0.19108105 0.75127121 0.88541212 -379.32487 0 57200 -379.32487 -379.32487 -0.34792633 -0.29666892 -0.44166506 -0.30544501 -379.32487 0 57300 -379.32487 -379.32487 -0.047996562 -0.046480009 -0.15030285 0.052793175 -379.32487 0 57400 -379.32487 -379.32487 -0.041821167 -0.010477528 -0.11670193 0.00171596 -379.32487 0 57500 -379.32487 -379.32487 0.025978131 -0.19038905 -0.20160496 0.4699284 -379.32487 0 57600 -379.32487 -379.32487 0.00052368823 0.003094573 0.0026447074 -0.0041682156 -379.32487 0 57700 -379.32487 -379.32487 -9.4087262e-05 -0.00021345414 -3.5881675e-05 -3.2925968e-05 -379.32487 0 57800 -379.32487 -379.32487 1.7747074e-07 -2.5257249e-08 -2.2640681e-07 7.8407627e-07 -379.32487 0 57900 -379.32487 -379.32487 -2.5481527e-10 -1.9782426e-10 -1.4698792e-09 9.0325759e-10 -379.32487 0 57919 -379.32487 -379.32487 -1.6399863e-09 -8.4335419e-10 -3.7512762e-10 -3.701477e-09 -379.32487 0 Loop time of 2.1388 on 1 procs for 1139 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.320539483 -379.32487138 -379.32487138 Force two-norm initial, final = 0.591288 5.39559e-12 Force max component initial, final = 0.547159 3.2376e-12 Final line search alpha, max atom move = 1 3.2376e-12 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8424 | 1.8424 | 1.8424 | 0.0 | 86.14 Neigh | 0.10507 | 0.10507 | 0.10507 | 0.0 | 4.91 Comm | 0.050395 | 0.050395 | 0.050395 | 0.0 | 2.36 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.01 Modify | 0.0012257 | 0.0012257 | 0.0012257 | 0.0 | 0.06 Other | | 0.1394 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35829 ave 35829 max 35829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35829 Ave neighs/atom = 308.871 Neighbor list builds = 143 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57919 -379.23333 -379.23333 60.948265 -203.40336 -194.07436 580.32251 -379.23333 0 58000 -379.2362 -379.2362 -5.3552453 -0.92822265 -35.462524 20.325011 -379.2362 0 58100 -379.23633 -379.23633 -3.8767932 -6.0530503 -3.1778558 -2.3994734 -379.23633 0 58200 -379.23633 -379.23633 1.367346 3.6680234 1.433257 -0.99924235 -379.23633 0 58300 -379.23633 -379.23633 1.081725 2.3178871 -0.11803447 1.0453225 -379.23633 0 58400 -379.23633 -379.23633 0.11162204 0.2550194 0.055841333 0.02400538 -379.23633 0 58500 -379.23633 -379.23633 0.0021497503 0.0037415392 0.00091729784 0.0017904139 -379.23633 0 58571 -379.23633 -379.23633 -0.0068228556 -0.010284438 -0.0035064098 -0.0066777188 -379.23633 0 Loop time of 1.30632 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 = -379.233327003 -379.236334481 -379.236334481 Force two-norm initial, final = 0.57827 1.13488e-05 Force max component initial, final = 0.507896 9.00538e-06 Final line search alpha, max atom move = 1 9.00538e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0619 | 1.0619 | 1.0619 | 0.0 | 81.29 Neigh | 0.12754 | 0.12754 | 0.12754 | 0.0 | 9.76 Comm | 0.033642 | 0.033642 | 0.033642 | 0.0 | 2.58 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.06 Other | | 0.08242 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35836 ave 35836 max 35836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35836 Ave neighs/atom = 308.931 Neighbor list builds = 174 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58571 -379.16894 -379.16894 -68.670425 -448.86571 -220.4484 463.30283 -379.16894 0 58600 -379.17006 -379.17006 -7.6362402 -69.638524 33.833884 12.895919 -379.17006 0 58700 -379.17036 -379.17036 21.387641 26.055801 18.519779 19.587344 -379.17036 0 58800 -379.17038 -379.17038 1.1455936 2.1858975 0.84845383 0.40242938 -379.17038 0 58900 -379.17038 -379.17038 0.031097502 0.50737209 -0.00027406678 -0.41380551 -379.17038 0 59000 -379.17038 -379.17038 0.03956856 -0.26569706 0.020627212 0.36377553 -379.17038 0 59100 -379.17038 -379.17038 0.01201796 0.0010295395 0.023649317 0.011375024 -379.17038 0 59114 -379.17038 -379.17038 0.0082873503 0.010855747 0.0032505911 0.010755713 -379.17038 0 Loop time of 1.05257 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 = -379.168943459 -379.17037816 -379.17037816 Force two-norm initial, final = 0.601468 1.3925e-05 Force max component initial, final = 0.405632 9.50845e-06 Final line search alpha, max atom move = 1 9.50845e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87606 | 0.87606 | 0.87606 | 0.0 | 83.23 Neigh | 0.08325 | 0.08325 | 0.08325 | 0.0 | 7.91 Comm | 0.026039 | 0.026039 | 0.026039 | 0.0 | 2.47 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.06 Other | | 0.06647 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59114 -379.12344 -379.12344 -144.63035 -556.22645 -194.2599 316.5953 -379.12344 0 59200 -379.12395 -379.12395 6.0823748 -11.452667 5.8684172 23.831374 -379.12395 0 59300 -379.12397 -379.12397 5.1997823 5.3648814 9.0976533 1.1368121 -379.12397 0 59400 -379.12398 -379.12398 3.3339518 3.3433388 1.9346773 4.7238393 -379.12398 0 59500 -379.12398 -379.12398 0.45449764 0.42472679 0.66295405 0.27581209 -379.12398 0 59600 -379.12398 -379.12398 0.042078965 0.037599073 0.033775409 0.054862413 -379.12398 0 59700 -379.12398 -379.12398 -0.010144711 0.0029293363 -0.011804078 -0.021559393 -379.12398 0 59800 -379.12398 -379.12398 0.008783504 0.0021287924 0.016262129 0.0079595912 -379.12398 0 59900 -379.12398 -379.12398 -4.7435735e-06 4.3645022e-05 6.9877528e-05 -0.00012775327 -379.12398 0 60000 -379.12398 -379.12398 -1.7909284e-07 -1.0359491e-06 -9.6955769e-07 1.4682283e-06 -379.12398 0 60100 -379.12398 -379.12398 1.671221e-08 3.1063667e-08 1.996736e-08 -8.9439546e-10 -379.12398 0 60160 -379.12398 -379.12398 1.4600283e-08 1.8801201e-08 1.8987637e-08 6.0120128e-09 -379.12398 0 Loop time of 1.93883 on 1 procs for 1046 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.123442733 -379.123977027 -379.123977027 Force two-norm initial, final = 0.586793 2.66826e-11 Force max component initial, final = 0.487068 1.66273e-11 Final line search alpha, max atom move = 1 1.66273e-11 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6357 | 1.6357 | 1.6357 | 0.0 | 84.36 Neigh | 0.13105 | 0.13105 | 0.13105 | 0.0 | 6.76 Comm | 0.046943 | 0.046943 | 0.046943 | 0.0 | 2.42 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.0011246 | 0.0011246 | 0.0011246 | 0.0 | 0.06 Other | | 0.1238 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 Neighbor list builds = 185 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60160 -379.09792 -379.09792 -104.58418 -365.1279 -127.29851 178.67388 -379.09792 0 60200 -379.09806 -379.09806 4.0873299 29.878141 -7.9722524 -9.6438985 -379.09806 0 60300 -379.09809 -379.09809 -0.05226212 0.44523891 0.82520662 -1.4272319 -379.09809 0 60400 -379.09809 -379.09809 0.008956518 0.21457528 -0.0070162759 -0.18068945 -379.09809 0 60500 -379.09809 -379.09809 -0.11286205 -0.11953491 -0.13206859 -0.086982642 -379.09809 0 60600 -379.09809 -379.09809 -0.0055816974 -0.0057910958 -0.0044421535 -0.006511843 -379.09809 0 60700 -379.09809 -379.09809 -3.7361293e-05 -1.2895346e-05 -8.8813395e-05 -1.037514e-05 -379.09809 0 60800 -379.09809 -379.09809 -5.6460262e-06 1.5115815e-05 1.0905284e-05 -4.2959178e-05 -379.09809 0 60865 -379.09809 -379.09809 2.5945095e-07 2.0618453e-06 -1.6169699e-06 3.3347742e-07 -379.09809 0 Loop time of 1.26742 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.097920182 -379.098091547 -379.098091547 Force two-norm initial, final = 0.373474 2.75376e-09 Force max component initial, final = 0.319735 1.80584e-09 Final line search alpha, max atom move = 1 1.80584e-09 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1141 | 1.1141 | 1.1141 | 0.0 | 87.90 Neigh | 0.038642 | 0.038642 | 0.038642 | 0.0 | 3.05 Comm | 0.02917 | 0.02917 | 0.02917 | 0.0 | 2.30 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.06 Other | | 0.08463 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5948 ave 5948 max 5948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 60865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60865 -379.09465 -379.09465 -14.840565 -33.433496 -34.559044 23.470845 -379.09465 0 60900 -379.09467 -379.09467 -7.8634035 -9.5943373 -18.523275 4.5274022 -379.09467 0 61000 -379.09468 -379.09468 3.2691786 4.5698685 4.6671295 0.57053781 -379.09468 0 61100 -379.09468 -379.09468 0.54120547 0.92651464 0.23492982 0.46217195 -379.09468 0 61200 -379.09468 -379.09468 -0.066535723 0.018833589 -0.20646477 -0.011975987 -379.09468 0 61300 -379.09468 -379.09468 -0.0067772521 -0.0016877129 -0.0042650697 -0.014378974 -379.09468 0 61400 -379.09468 -379.09468 -0.00046150489 -0.0044553868 -0.00037802503 0.0034488972 -379.09468 0 61500 -379.09468 -379.09468 -2.480173e-06 -8.1979216e-05 -6.7660594e-05 0.00014219929 -379.09468 0 61600 -379.09468 -379.09468 2.7167123e-06 -9.6017178e-06 1.3673353e-05 4.0785019e-06 -379.09468 0 61700 -379.09468 -379.09468 4.3324107e-10 -9.7016072e-08 1.2026793e-07 -2.1952134e-08 -379.09468 0 61747 -379.09468 -379.09468 5.2243279e-10 1.5435752e-09 3.1025862e-09 -3.0788631e-09 -379.09468 0 Loop time of 1.5427 on 1 procs for 882 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.094646641 -379.094682163 -379.094682163 Force two-norm initial, final = 0.0478079 6.28425e-12 Force max component initial, final = 0.0302622 2.71686e-12 Final line search alpha, max atom move = 1 2.71686e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3747 | 1.3747 | 1.3747 | 0.0 | 89.11 Neigh | 0.028475 | 0.028475 | 0.028475 | 0.0 | 1.85 Comm | 0.034554 | 0.034554 | 0.034554 | 0.0 | 2.24 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.02 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.06 Other | | 0.1038 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 Neighbor list builds = 39 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61747 -379.11406 -379.11406 70.902755 308.78797 61.37161 -157.45132 -379.11406 0 61800 -379.1142 -379.1142 -3.9907977 -9.9082935 -0.15136728 -1.9127323 -379.1142 0 61900 -379.11421 -379.11421 -1.8818962 -2.2313249 -3.7232441 0.30888045 -379.11421 0 62000 -379.11421 -379.11421 0.10854695 1.4419479 1.1497246 -2.2660316 -379.11421 0 62100 -379.11421 -379.11421 0.19500742 0.63292923 -0.41463307 0.3667261 -379.11421 0 62200 -379.11421 -379.11421 0.0045435255 0.0024240135 -0.0058195355 0.017026099 -379.11421 0 62300 -379.11421 -379.11421 0.00049369454 0.00046479965 0.00033081002 0.00068547395 -379.11421 0 62357 -379.11421 -379.11421 -0.0005227429 -0.00070692119 -0.0014827546 0.00062144714 -379.11421 0 Loop time of 1.06976 on 1 procs for 610 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.114061912 -379.114213206 -379.114213206 Force two-norm initial, final = 0.308776 1.62925e-06 Force max component initial, final = 0.270395 1.29842e-06 Final line search alpha, max atom move = 1 1.29842e-06 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94748 | 0.94748 | 0.94748 | 0.0 | 88.57 Neigh | 0.026358 | 0.026358 | 0.026358 | 0.0 | 2.46 Comm | 0.024267 | 0.024267 | 0.024267 | 0.0 | 2.27 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.06 Other | | 0.07087 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 62357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62357 -379.15499 -379.15499 103.76305 535.88715 137.53708 -362.1351 -379.15499 0 62400 -379.15553 -379.15553 -9.5749518 -24.043359 -9.2219161 4.5404195 -379.15553 0 62500 -379.15561 -379.15561 2.4868522 1.7186395 -1.0003286 6.7422458 -379.15561 0 62600 -379.15561 -379.15561 0.19987071 0.36887764 0.58720062 -0.35646614 -379.15561 0 62700 -379.15561 -379.15561 -0.4014914 -0.20157725 -0.12566732 -0.87722963 -379.15561 0 62800 -379.15561 -379.15561 0.014889586 0.018465421 0.012181962 0.014021377 -379.15561 0 62840 -379.15561 -379.15561 0.0011189555 -0.0037909317 -0.0016249248 0.008772723 -379.15561 0 Loop time of 0.890186 on 1 procs for 483 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.154989039 -379.155614831 -379.155614831 Force two-norm initial, final = 0.580294 9.50633e-06 Force max component initial, final = 0.469259 7.68427e-06 Final line search alpha, max atom move = 1 7.68427e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75722 | 0.75722 | 0.75722 | 0.0 | 85.06 Neigh | 0.053629 | 0.053629 | 0.053629 | 0.0 | 6.02 Comm | 0.021393 | 0.021393 | 0.021393 | 0.0 | 2.40 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.06 Other | | 0.05733 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 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 : 62840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62840 -379.21672 -379.21672 26.212725 499.06255 179.25499 -599.67937 -379.21672 0 62900 -379.21845 -379.21845 -46.444249 -21.322971 -94.798339 -23.211438 -379.21845 0 63000 -379.21859 -379.21859 -2.0527232 -2.6240106 -0.84067472 -2.6934844 -379.21859 0 63100 -379.2186 -379.2186 3.7197152 7.7209773 4.2336879 -0.7955197 -379.2186 0 63200 -379.2186 -379.2186 -1.4330182 -1.1960937 -1.3507454 -1.7522155 -379.2186 0 63300 -379.2186 -379.2186 -0.10489193 -0.10350413 -0.10151563 -0.10965605 -379.2186 0 63342 -379.2186 -379.2186 -0.00043296281 -0.0065878794 -0.0049818866 0.010270878 -379.2186 0 Loop time of 0.933383 on 1 procs for 502 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.21671903 -379.218596427 -379.218596427 Force two-norm initial, final = 0.70495 1.17712e-05 Force max component initial, final = 0.525096 8.99652e-06 Final line search alpha, max atom move = 1 8.99652e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78785 | 0.78785 | 0.78785 | 0.0 | 84.41 Neigh | 0.062548 | 0.062548 | 0.062548 | 0.0 | 6.70 Comm | 0.022823 | 0.022823 | 0.022823 | 0.0 | 2.45 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.05 Other | | 0.05951 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 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 : 63342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63342 -379.30344 -379.30344 -159.00281 199.1973 181.79308 -857.99879 -379.30344 0 63400 -379.30753 -379.30753 -135.8389 -163.91258 -72.064021 -171.54011 -379.30753 0 63500 -379.30776 -379.30776 -2.3393377 4.0984907 -7.4738529 -3.642651 -379.30776 0 63600 -379.30776 -379.30776 0.31946854 0.08522088 0.38015503 0.49302971 -379.30776 0 63700 -379.30776 -379.30776 0.053927769 0.044138702 0.049554536 0.068090069 -379.30776 0 63800 -379.30776 -379.30776 0.022362362 0.01169414 0.016749975 0.038642972 -379.30776 0 63900 -379.30776 -379.30776 0.010423826 0.012134547 0.01090824 0.0082286914 -379.30776 0 64000 -379.30776 -379.30776 0.0024940389 0.0030121893 0.0036212236 0.00084870381 -379.30776 0 64100 -379.30776 -379.30776 -4.0433814e-05 9.0141628e-06 -2.145726e-05 -0.00010885835 -379.30776 0 64200 -379.30776 -379.30776 3.4913675e-10 -5.3559843e-10 2.470613e-09 -8.8760428e-10 -379.30776 0 64300 -379.30776 -379.30776 4.3537941e-09 4.1770034e-09 7.040071e-09 1.8443078e-09 -379.30776 0 64317 -379.30776 -379.30776 6.5979947e-10 1.6633856e-09 3.7023342e-10 -5.4220645e-11 -379.30776 0 Loop time of 1.76126 on 1 procs for 975 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.303443716 -379.307764362 -379.307764362 Force two-norm initial, final = 0.798343 1.99678e-12 Force max component initial, final = 0.751128 1.45535e-12 Final line search alpha, max atom move = 1 1.45535e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5234 | 1.5234 | 1.5234 | 0.0 | 86.50 Neigh | 0.079919 | 0.079919 | 0.079919 | 0.0 | 4.54 Comm | 0.041575 | 0.041575 | 0.041575 | 0.0 | 2.36 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.06 Other | | 0.1151 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35826 ave 35826 max 35826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35826 Ave neighs/atom = 308.845 Neighbor list builds = 114 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64317 -379.4219 -379.4219 -277.28437 29.530776 136.66599 -998.04989 -379.4219 0 64400 -379.4278 -379.4278 -21.099312 -87.890717 56.936162 -32.343382 -379.4278 0 64500 -379.42793 -379.42793 0.89024685 5.7584372 -1.684684 -1.4030126 -379.42793 0 64600 -379.42793 -379.42793 0.72926901 0.70863146 0.70289661 0.77627895 -379.42793 0 64700 -379.42793 -379.42793 0.0067377318 0.074940715 -0.055393863 0.00066634317 -379.42793 0 64800 -379.42793 -379.42793 3.8450316e-06 1.1977954e-05 1.1098167e-05 -1.1541026e-05 -379.42793 0 64900 -379.42793 -379.42793 2.0581293e-06 -5.5882937e-07 5.8175978e-06 9.1561958e-07 -379.42793 0 64994 -379.42793 -379.42793 4.3300775e-09 6.4380663e-09 2.7480631e-10 6.27736e-09 -379.42793 0 Loop time of 1.20699 on 1 procs for 677 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.421896093 -379.427933163 -379.427933163 Force two-norm initial, final = 0.900439 9.96159e-12 Force max component initial, final = 0.873332 5.63025e-12 Final line search alpha, max atom move = 1 5.63025e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0339 | 1.0339 | 1.0339 | 0.0 | 85.66 Neigh | 0.064099 | 0.064099 | 0.064099 | 0.0 | 5.31 Comm | 0.029217 | 0.029217 | 0.029217 | 0.0 | 2.42 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.06 Other | | 0.07887 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35855 ave 35855 max 35855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35855 Ave neighs/atom = 309.095 Neighbor list builds = 89 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64994 -379.5709 -379.5709 -300.84688 50.150634 50.673664 -1003.365 -379.5709 0 65000 -379.57487 -379.57487 35.191393 23.354569 91.346792 -9.1271818 -379.57487 0 65100 -379.57701 -379.57701 -7.9025357 60.657596 -9.1341561 -75.231047 -379.57701 0 65200 -379.57712 -379.57712 0.76094712 6.4359139 2.5476011 -6.7006737 -379.57712 0 65300 -379.57713 -379.57713 0.13411087 -2.6467485 -0.29379526 3.3428764 -379.57713 0 65400 -379.57713 -379.57713 0.063751002 0.12061314 0.14145551 -0.070815649 -379.57713 0 65500 -379.57713 -379.57713 0.0052337241 0.028887389 -0.019920054 0.0067338375 -379.57713 0 65600 -379.57713 -379.57713 0.014102957 0.019133265 0.011290585 0.011885019 -379.57713 0 65700 -379.57713 -379.57713 0.0012635377 0.001357878 0.0011390295 0.0012937057 -379.57713 0 65800 -379.57713 -379.57713 -3.8497228e-07 -5.3278388e-06 3.7425448e-06 4.303772e-07 -379.57713 0 65896 -379.57713 -379.57713 -4.3418891e-10 8.2122218e-09 -3.136087e-09 -6.3787015e-09 -379.57713 0 Loop time of 1.59684 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 = -379.570897873 -379.577128756 -379.577128756 Force two-norm initial, final = 0.905905 1.26227e-11 Force max component initial, final = 0.877513 7.17809e-12 Final line search alpha, max atom move = 1 7.17809e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3557 | 1.3557 | 1.3557 | 0.0 | 84.90 Neigh | 0.099505 | 0.099505 | 0.099505 | 0.0 | 6.23 Comm | 0.038942 | 0.038942 | 0.038942 | 0.0 | 2.44 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.06 Other | | 0.1015 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35907 ave 35907 max 35907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35907 Ave neighs/atom = 309.543 Neighbor list builds = 147 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65896 -379.74219 -379.74219 -267.89994 165.45255 -25.872359 -943.28002 -379.74219 0 65900 -379.74446 -379.74446 -1377.0977 -2135.753 -825.84977 -1169.6903 -379.74446 0 66000 -379.74797 -379.74797 -0.42778224 3.9990306 -6.1537813 0.87140398 -379.74797 0 66100 -379.74799 -379.74799 3.9054038 3.0286965 4.9905607 3.6969542 -379.74799 0 66200 -379.74799 -379.74799 0.049866091 -0.0088275235 -0.010741272 0.16916707 -379.74799 0 66300 -379.74799 -379.74799 -0.0026211278 -0.026042255 0.014750115 0.0034287571 -379.74799 0 66400 -379.74799 -379.74799 -6.3811432e-05 -6.0873239e-05 -5.1646415e-05 -7.8914641e-05 -379.74799 0 66500 -379.74799 -379.74799 -0.00031446748 -0.00025734027 -0.00035985996 -0.00032620222 -379.74799 0 66600 -379.74799 -379.74799 -4.1252495e-08 -2.3018507e-07 8.9938548e-08 1.6489031e-08 -379.74799 0 66700 -379.74799 -379.74799 9.0762587e-09 4.1793533e-08 1.6214968e-08 -3.0779724e-08 -379.74799 0 66788 -379.74799 -379.74799 1.5959195e-09 5.0248156e-09 -3.4502349e-09 3.2131778e-09 -379.74799 0 Loop time of 1.60649 on 1 procs for 892 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.742193481 -379.747994009 -379.747994009 Force two-norm initial, final = 0.869897 6.58474e-12 Force max component initial, final = 0.824585 4.39006e-12 Final line search alpha, max atom move = 1 4.39006e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3947 | 1.3947 | 1.3947 | 0.0 | 86.81 Neigh | 0.065512 | 0.065512 | 0.065512 | 0.0 | 4.08 Comm | 0.038028 | 0.038028 | 0.038028 | 0.0 | 2.37 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.06 Other | | 0.1071 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35939 ave 35939 max 35939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35939 Ave neighs/atom = 309.819 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66788 -379.9251 -379.9251 -208.22578 310.95334 -50.698563 -884.93212 -379.9251 0 66800 -379.92929 -379.92929 -43.920516 -63.65947 -124.5655 56.463425 -379.92929 0 66900 -379.93027 -379.93027 -12.485829 9.4583559 -41.99663 -4.9192125 -379.93027 0 67000 -379.9303 -379.9303 2.0386524 0.9655147 0.71870647 4.431736 -379.9303 0 67100 -379.9303 -379.9303 -1.4005536 -1.9523661 -1.616232 -0.63306253 -379.9303 0 67200 -379.9303 -379.9303 -0.10978123 -0.13270389 -0.049368738 -0.14727105 -379.9303 0 67300 -379.9303 -379.9303 -0.074351083 -0.086630115 -0.083207496 -0.053215637 -379.9303 0 67400 -379.9303 -379.9303 0.0018609654 0.018347782 0.0017288159 -0.014493702 -379.9303 0 67500 -379.9303 -379.9303 -0.0034580432 -0.0068548649 0.00056131817 -0.0040805829 -379.9303 0 67600 -379.9303 -379.9303 3.0915416e-05 1.0926932e-05 1.5509326e-05 6.630999e-05 -379.9303 0 67700 -379.9303 -379.9303 -1.6751237e-08 -1.6645471e-08 -5.8182512e-09 -2.7789988e-08 -379.9303 0 67713 -379.9303 -379.9303 1.5126817e-09 5.9160649e-09 2.9315092e-09 -4.3095289e-09 -379.9303 0 Loop time of 1.62378 on 1 procs for 925 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.925102093 -379.93030234 -379.93030234 Force two-norm initial, final = 0.854926 7.47776e-12 Force max component initial, final = 0.773309 5.16692e-12 Final line search alpha, max atom move = 1 5.16692e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4181 | 1.4181 | 1.4181 | 0.0 | 87.33 Neigh | 0.057673 | 0.057673 | 0.057673 | 0.0 | 3.55 Comm | 0.038125 | 0.038125 | 0.038125 | 0.0 | 2.35 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0010681 | 0.0010681 | 0.0010681 | 0.0 | 0.07 Other | | 0.1086 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 67713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67713 -380.10809 -380.10809 -160.74518 418.64668 -4.5471731 -896.33505 -380.10809 0 67800 -380.1128 -380.1128 3.813139 -23.374232 31.424611 3.3890382 -380.1128 0 67900 -380.1128 -380.1128 1.2602219 -1.5403832 1.3081781 4.0128708 -380.1128 0 68000 -380.11281 -380.11281 0.32214679 0.34347203 0.29045905 0.33250929 -380.11281 0 68100 -380.11281 -380.11281 0.0060216366 0.019861992 0.052205337 -0.054002419 -380.11281 0 68200 -380.11281 -380.11281 0.00071585313 0.0033991339 -0.0020187378 0.00076716325 -380.11281 0 68300 -380.11281 -380.11281 5.7905492e-05 5.0784304e-05 5.4671857e-05 6.8260316e-05 -380.11281 0 68400 -380.11281 -380.11281 3.7408427e-07 -1.2622338e-06 -4.9787483e-07 2.8823614e-06 -380.11281 0 68500 -380.11281 -380.11281 -3.1514438e-08 -4.4701768e-08 -2.0325994e-08 -2.9515552e-08 -380.11281 0 68562 -380.11281 -380.11281 -8.4477683e-10 3.0652466e-09 3.9947849e-09 -9.594362e-09 -380.11281 0 Loop time of 1.48845 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 = -380.108091644 -380.11280643 -380.11280643 Force two-norm initial, final = 0.894266 1.12937e-11 Force max component initial, final = 0.783088 8.38457e-12 Final line search alpha, max atom move = 1 8.38457e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3115 | 1.3115 | 1.3115 | 0.0 | 88.11 Neigh | 0.040065 | 0.040065 | 0.040065 | 0.0 | 2.69 Comm | 0.034816 | 0.034816 | 0.034816 | 0.0 | 2.34 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.06 Other | | 0.101 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 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 : 68562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68562 -380.28088 -380.28088 -165.31935 404.99829 70.792308 -971.74864 -380.28088 0 68600 -380.28489 -380.28489 1.0916435 -23.270865 36.260153 -9.7143571 -380.28489 0 68700 -380.28511 -380.28511 0.70425 -0.10881032 -0.64674775 2.8683081 -380.28511 0 68800 -380.28511 -380.28511 -0.10389776 -0.076457222 -0.064271075 -0.17096497 -380.28511 0 68900 -380.28511 -380.28511 0.0087104632 -0.022572777 0.025802203 0.022901963 -380.28511 0 69000 -380.28511 -380.28511 0.00058267422 -0.0045938755 0.0041920026 0.0021498955 -380.28511 0 69100 -380.28511 -380.28511 0.00010986352 7.180449e-05 0.00013469014 0.00012309593 -380.28511 0 69148 -380.28511 -380.28511 3.5216348e-06 -3.237874e-06 7.2930678e-06 6.5097106e-06 -380.28511 0 Loop time of 1.05157 on 1 procs for 586 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.280875719 -380.285111531 -380.285111531 Force two-norm initial, final = 0.945526 9.26803e-09 Force max component initial, final = 0.848838 6.36998e-09 Final line search alpha, max atom move = 1 6.36998e-09 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89803 | 0.89803 | 0.89803 | 0.0 | 85.40 Neigh | 0.058882 | 0.058882 | 0.058882 | 0.0 | 5.60 Comm | 0.025404 | 0.025404 | 0.025404 | 0.0 | 2.42 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.06 Other | | 0.06848 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35982 ave 35982 max 35982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35982 Ave neighs/atom = 310.19 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 : 69148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69148 -380.43488 -380.43488 -228.95846 181.7158 104.87782 -973.46899 -380.43488 0 69200 -380.43802 -380.43802 -16.613433 -23.883642 -18.767292 -7.1893651 -380.43802 0 69300 -380.43811 -380.43811 2.6168143 2.8771513 8.0800933 -3.1068015 -380.43811 0 69400 -380.43811 -380.43811 0.51463705 0.89523569 0.78258741 -0.13391195 -380.43811 0 69500 -380.43811 -380.43811 0.0010465344 0.0025818162 -0.00167674 0.0022345271 -380.43811 0 69600 -380.43811 -380.43811 2.7644445e-06 2.6935284e-06 -2.0762687e-06 7.676074e-06 -380.43811 0 69700 -380.43811 -380.43811 4.438941e-07 9.6833615e-07 1.7776142e-07 1.8558474e-07 -380.43811 0 69800 -380.43811 -380.43811 1.7664808e-08 9.2691115e-09 2.097739e-08 2.2747921e-08 -380.43811 0 69804 -380.43811 -380.43811 1.1719104e-09 5.405135e-09 1.3450935e-09 -3.2344972e-09 -380.43811 0 Loop time of 1.20336 on 1 procs for 656 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.434876795 -380.438108064 -380.438108064 Force two-norm initial, final = 0.88842 6.53758e-12 Force max component initial, final = 0.850232 4.71898e-12 Final line search alpha, max atom move = 1 4.71898e-12 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0089 | 1.0089 | 1.0089 | 0.0 | 83.84 Neigh | 0.08444 | 0.08444 | 0.08444 | 0.0 | 7.02 Comm | 0.03014 | 0.03014 | 0.03014 | 0.0 | 2.50 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.06 Other | | 0.07895 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36002 ave 36002 max 36002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36002 Ave neighs/atom = 310.362 Neighbor list builds = 123 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69804 -380.56327 -380.56327 -321.33115 -200.97484 88.135474 -851.15407 -380.56327 0 69900 -380.56528 -380.56528 2.2668566 1.7505277 2.2362448 2.8137972 -380.56528 0 70000 -380.56528 -380.56528 -0.323022 -0.49965086 -0.29131206 -0.17810307 -380.56528 0 70100 -380.56528 -380.56528 -0.063621922 0.062431726 -0.094720675 -0.15857682 -380.56528 0 70200 -380.56528 -380.56528 0.0095396789 0.0040467894 0.025177121 -0.00060487401 -380.56528 0 70300 -380.56528 -380.56528 -0.0010617657 -0.00013850313 -0.00052797846 -0.0025188156 -380.56528 0 70400 -380.56528 -380.56528 1.7989665e-05 2.0148913e-05 7.6121257e-06 2.6207958e-05 -380.56528 0 70500 -380.56528 -380.56528 -1.2323449e-07 -1.0618042e-06 -7.4043744e-07 1.4325382e-06 -380.56528 0 70534 -380.56528 -380.56528 4.554632e-08 1.769588e-08 2.7310627e-07 -1.5416319e-07 -380.56528 0 Loop time of 1.26934 on 1 procs for 730 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.563268589 -380.565284808 -380.565284808 Force two-norm initial, final = 0.780433 2.86191e-10 Force max component initial, final = 0.743293 2.38411e-10 Final line search alpha, max atom move = 1 2.38411e-10 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1086 | 1.1086 | 1.1086 | 0.0 | 87.34 Neigh | 0.0455 | 0.0455 | 0.0455 | 0.0 | 3.58 Comm | 0.030064 | 0.030064 | 0.030064 | 0.0 | 2.37 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.06 Other | | 0.08427 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36034 ave 36034 max 36034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36034 Ave neighs/atom = 310.638 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 : 70534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70534 -380.66193 -380.66193 -353.23529 -501.09867 107.20192 -665.80913 -380.66193 0 70600 -380.663 -380.663 2.2487442 2.9109999 10.706709 -6.8714761 -380.663 0 70700 -380.66306 -380.66306 -0.70846769 0.80355656 -1.8272033 -1.1017564 -380.66306 0 70800 -380.66306 -380.66306 -0.065798275 -0.04009559 -0.098056384 -0.059242852 -380.66306 0 70900 -380.66306 -380.66306 0.048009289 0.031798946 0.061870216 0.050358704 -380.66306 0 71000 -380.66306 -380.66306 -5.4838801e-05 -0.00012683942 -3.0903024e-05 -6.7739596e-06 -380.66306 0 71049 -380.66306 -380.66306 2.0033132e-05 1.0955047e-05 2.5590635e-05 2.3553716e-05 -380.66306 0 Loop time of 0.960323 on 1 procs for 515 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.661933342 -380.6630634 -380.6630634 Force two-norm initial, final = 0.740067 3.2601e-08 Force max component initial, final = 0.581318 2.23328e-08 Final line search alpha, max atom move = 1 2.23328e-08 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81222 | 0.81222 | 0.81222 | 0.0 | 84.58 Neigh | 0.060272 | 0.060272 | 0.060272 | 0.0 | 6.28 Comm | 0.023698 | 0.023698 | 0.023698 | 0.0 | 2.47 Output | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.07 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.06 Other | | 0.06292 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 71049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71049 -380.72989 -380.72989 -322.49408 -660.15377 171.65952 -478.988 -380.72989 0 71100 -380.7305 -380.7305 -5.1537573 2.1254873 7.6876272 -25.274386 -380.7305 0 71200 -380.73053 -380.73053 -1.6701681 -1.2912553 0.88133028 -4.6005794 -380.73053 0 71300 -380.73053 -380.73053 -1.1664767 -1.9772086 -1.6817317 0.15951014 -380.73053 0 71400 -380.73053 -380.73053 0.027790776 0.02463754 0.025503116 0.033231673 -380.73053 0 71500 -380.73053 -380.73053 -0.0026118734 -0.0041888336 -0.0024255151 -0.0012212716 -380.73053 0 71541 -380.73053 -380.73053 8.027765e-05 4.6576461e-05 -0.00018263654 0.00037689303 -380.73053 0 Loop time of 0.861578 on 1 procs for 492 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.729886836 -380.730527319 -380.730527319 Force two-norm initial, final = 0.730286 5.90174e-07 Force max component initial, final = 0.576246 3.28969e-07 Final line search alpha, max atom move = 1 3.28969e-07 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7358 | 0.7358 | 0.7358 | 0.0 | 85.40 Neigh | 0.047856 | 0.047856 | 0.047856 | 0.0 | 5.55 Comm | 0.021116 | 0.021116 | 0.021116 | 0.0 | 2.45 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.06 Other | | 0.0562 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 71541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71541 -380.76887 -380.76887 -240.95222 -690.76853 262.0645 -294.15263 -380.76887 0 71600 -380.76922 -380.76922 -10.523 -10.779378 -5.6576003 -15.132022 -380.76922 0 71700 -380.76923 -380.76923 -1.7903231 -3.8279244 -2.3688671 0.82582219 -380.76923 0 71800 -380.76923 -380.76923 -2.4313729 -1.7865721 -2.3553825 -3.152164 -380.76923 0 71900 -380.76923 -380.76923 0.15679574 0.072670896 0.04770497 0.35001136 -380.76923 0 72000 -380.76923 -380.76923 -0.010068616 0.076405268 -0.025951697 -0.080659419 -380.76923 0 72100 -380.76923 -380.76923 -7.4382112e-05 -0.00014176529 0.00031593936 -0.00039732041 -380.76923 0 72200 -380.76923 -380.76923 1.8456267e-07 9.3406071e-06 5.7911984e-06 -1.4578117e-05 -380.76923 0 72300 -380.76923 -380.76923 -1.4913452e-07 2.6059833e-07 -3.9073195e-07 -3.1726994e-07 -380.76923 0 72350 -380.76923 -380.76923 -1.7588577e-09 2.6368864e-09 2.7872993e-09 -1.0700759e-08 -380.76923 0 Loop time of 1.37715 on 1 procs for 809 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.768866766 -380.769231994 -380.769231994 Force two-norm initial, final = 0.694989 1.02311e-11 Force max component initial, final = 0.602836 9.33778e-12 Final line search alpha, max atom move = 1 9.33778e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2168 | 1.2168 | 1.2168 | 0.0 | 88.36 Neigh | 0.03451 | 0.03451 | 0.03451 | 0.0 | 2.51 Comm | 0.031971 | 0.031971 | 0.031971 | 0.0 | 2.32 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.06 Other | | 0.09283 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 72350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72350 -380.78111 -380.78111 -90.800191 -547.12573 370.2399 -95.514752 -380.78111 0 72400 -380.78129 -380.78129 -9.6944048 2.4590306 -8.0954474 -23.446798 -380.78129 0 72500 -380.7813 -380.7813 0.41325769 -0.22984447 0.83901852 0.63059903 -380.7813 0 72600 -380.7813 -380.7813 0.23734826 0.45726256 0.60951181 -0.35472958 -380.7813 0 72700 -380.7813 -380.7813 -0.057707274 -0.053591305 -0.065798237 -0.053732279 -380.7813 0 72800 -380.7813 -380.7813 -1.672961e-05 -0.00021200901 0.00023603495 -7.4214773e-05 -380.7813 0 72887 -380.7813 -380.7813 2.9136246e-07 2.9382901e-09 -3.6955087e-07 1.2407e-06 -380.7813 0 Loop time of 0.969806 on 1 procs for 537 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.781111432 -380.781298604 -380.781298604 Force two-norm initial, final = 0.582653 1.13171e-09 Force max component initial, final = 0.477396 1.08253e-09 Final line search alpha, max atom move = 1 1.08253e-09 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84343 | 0.84343 | 0.84343 | 0.0 | 86.97 Neigh | 0.037066 | 0.037066 | 0.037066 | 0.0 | 3.82 Comm | 0.023165 | 0.023165 | 0.023165 | 0.0 | 2.39 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.06 Other | | 0.06544 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 72887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72887 -380.7686 -380.7686 94.619519 54.393129 130.54459 98.920839 -380.7686 0 72900 -380.76861 -380.76861 4.5116957 4.9220426 1.5521021 7.0609424 -380.76861 0 73000 -380.76862 -380.76862 0.65860184 1.6362443 0.92806074 -0.58849951 -380.76862 0 73100 -380.76862 -380.76862 0.31220178 0.25092175 0.21306703 0.47261658 -380.76862 0 73200 -380.76862 -380.76862 -0.091532409 -0.19195799 0.011460402 -0.094099638 -380.76862 0 73300 -380.76862 -380.76862 0.0012019186 -0.0011174768 0.0039828689 0.00074036372 -380.76862 0 73400 -380.76862 -380.76862 6.0455448e-05 0.0023437334 -0.0012249722 -0.0009373948 -380.76862 0 73500 -380.76862 -380.76862 -7.1896071e-05 -7.7761966e-05 -0.00011741999 -2.0506261e-05 -380.76862 0 73600 -380.76862 -380.76862 -5.7888292e-06 1.6861219e-05 1.000025e-05 -4.4227957e-05 -380.76862 0 73700 -380.76862 -380.76862 5.9999151e-08 6.2164207e-08 1.2238844e-07 -4.5551923e-09 -380.76862 0 73800 -380.76862 -380.76862 9.4079095e-09 1.6416735e-08 -4.813177e-09 1.6620171e-08 -380.76862 0 73829 -380.76862 -380.76862 -1.8405072e-09 -2.0647802e-09 -1.5013161e-09 -1.9554252e-09 -380.76862 0 Loop time of 1.59172 on 1 procs for 942 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.768596757 -380.768619228 -380.768619228 Force two-norm initial, final = 0.151026 3.10261e-12 Force max component initial, final = 0.1139 1.80165e-12 Final line search alpha, max atom move = 1 1.80165e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4366 | 1.4366 | 1.4366 | 0.0 | 90.25 Neigh | 0.009131 | 0.009131 | 0.009131 | 0.0 | 0.57 Comm | 0.035533 | 0.035533 | 0.035533 | 0.0 | 2.23 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.02 Modify | 0.00095916 | 0.00095916 | 0.00095916 | 0.0 | 0.06 Other | | 0.1093 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 73829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73829 -380.75468 -380.75468 86.731725 -300.14954 454.02109 106.32363 -380.75468 0 73900 -380.75481 -380.75481 7.2613901 15.423918 4.6454573 1.7147949 -380.75481 0 74000 -380.75482 -380.75482 0.055462447 -0.0098112378 0.081053685 0.095144893 -380.75482 0 74100 -380.75482 -380.75482 -0.0032513234 -0.021824699 -0.015236431 0.02730716 -380.75482 0 74200 -380.75482 -380.75482 -0.00059094425 -0.00032436119 -0.00042538783 -0.0010230837 -380.75482 0 74300 -380.75482 -380.75482 1.4324163e-07 -7.3139401e-06 2.141068e-05 -1.3667015e-05 -380.75482 0 74334 -380.75482 -380.75482 -9.1750565e-07 -1.9549135e-06 -9.4831403e-09 -7.8812034e-07 -380.75482 0 Loop time of 0.857586 on 1 procs for 505 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.754677868 -380.754816309 -380.754816309 Force two-norm initial, final = 0.484166 1.85629e-09 Force max component initial, final = 0.396158 1.70635e-09 Final line search alpha, max atom move = 1 1.70635e-09 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76647 | 0.76647 | 0.76647 | 0.0 | 89.37 Neigh | 0.013203 | 0.013203 | 0.013203 | 0.0 | 1.54 Comm | 0.019361 | 0.019361 | 0.019361 | 0.0 | 2.26 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.06 Other | | 0.05795 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 74334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74334 -380.71784 -380.71784 250.93986 -47.617744 522.74386 277.69346 -380.71784 0 74400 -380.71808 -380.71808 1.6347202 -0.43413825 6.5017782 -1.1634795 -380.71808 0 74500 -380.71808 -380.71808 -3.5312975 -2.3494434 -4.0701207 -4.1743284 -380.71808 0 74600 -380.71809 -380.71809 -1.9424682 -1.2235593 -2.7869105 -1.8169348 -380.71809 0 74700 -380.71809 -380.71809 0.043518103 0.038624114 0.13206428 -0.040134089 -380.71809 0 74800 -380.71809 -380.71809 -0.0042063181 -0.00709709 -0.0013599258 -0.0041619385 -380.71809 0 74900 -380.71809 -380.71809 -0.00017342381 -0.00025915511 -1.4480553e-05 -0.00024663575 -380.71809 0 75000 -380.71809 -380.71809 -1.1703718e-05 -3.8810392e-05 4.90646e-06 -1.2072219e-06 -380.71809 0 75100 -380.71809 -380.71809 -2.4910527e-06 -1.6713254e-06 -3.376937e-06 -2.4248955e-06 -380.71809 0 75138 -380.71809 -380.71809 -3.967767e-08 5.6771555e-08 -3.6251487e-07 1.867103e-07 -380.71809 0 Loop time of 1.39882 on 1 procs for 804 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.717836304 -380.718085506 -380.718085506 Force two-norm initial, final = 0.519591 3.60313e-10 Force max component initial, final = 0.456151 3.16303e-10 Final line search alpha, max atom move = 1 3.16303e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2383 | 1.2383 | 1.2383 | 0.0 | 88.53 Neigh | 0.032772 | 0.032772 | 0.032772 | 0.0 | 2.34 Comm | 0.032071 | 0.032071 | 0.032071 | 0.0 | 2.29 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.06 Other | | 0.09458 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 75138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75138 -380.66285 -380.66285 369.77066 122.56587 540.57112 446.175 -380.66285 0 75200 -380.66344 -380.66344 32.665452 44.712392 48.378217 4.9057487 -380.66344 0 75300 -380.66345 -380.66345 -0.33161643 0.62040944 -0.64714965 -0.96810909 -380.66345 0 75400 -380.66345 -380.66345 -0.17318199 0.34821385 -0.75872986 -0.10902994 -380.66345 0 75500 -380.66345 -380.66345 0.080212376 0.020258987 0.67177655 -0.45139841 -380.66345 0 75600 -380.66345 -380.66345 0.049173986 0.26083124 -0.36921806 0.25590877 -380.66345 0 75700 -380.66345 -380.66345 0.014761019 0.0018965263 0.013440347 0.028946182 -380.66345 0 75800 -380.66345 -380.66345 0.00095007201 -0.00044119776 0.0014865316 0.0018048821 -380.66345 0 75900 -380.66345 -380.66345 0.00013027618 0.000181725 3.4302835e-05 0.00017480071 -380.66345 0 76000 -380.66345 -380.66345 -9.15385e-08 -7.8076701e-08 -3.17693e-08 -1.647695e-07 -380.66345 0 76078 -380.66345 -380.66345 2.5030664e-09 2.1819641e-09 3.1538696e-09 2.1733655e-09 -380.66345 0 Loop time of 1.64571 on 1 procs for 940 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.662847276 -380.663452463 -380.663452463 Force two-norm initial, final = 0.625173 5.0894e-12 Force max component initial, final = 0.471789 2.7527e-12 Final line search alpha, max atom move = 1 2.7527e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.46 | 1.46 | 1.46 | 0.0 | 88.72 Neigh | 0.035002 | 0.035002 | 0.035002 | 0.0 | 2.13 Comm | 0.037337 | 0.037337 | 0.037337 | 0.0 | 2.27 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.0010118 | 0.0010118 | 0.0010118 | 0.0 | 0.06 Other | | 0.1121 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 51 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76078 -380.59865 -380.59865 386.48265 87.46884 492.42322 579.5559 -380.59865 0 76100 -380.59969 -380.59969 -7.4667827 -25.432801 -1.4276373 4.4600902 -380.59969 0 76200 -380.59984 -380.59984 5.2567057 0.55355705 -2.2220375 17.438598 -380.59984 0 76300 -380.59984 -380.59984 0.85221364 3.8546489 -0.17519243 -1.1228155 -380.59984 0 76400 -380.59985 -380.59985 -0.040818074 -0.092439742 0.81543819 -0.84545267 -380.59985 0 76500 -380.59985 -380.59985 0.055549217 -0.018348275 0.17690591 0.008090017 -380.59985 0 76600 -380.59985 -380.59985 0.024029869 -0.04384526 0.065596345 0.05033852 -380.59985 0 76700 -380.59985 -380.59985 0.0013430741 0.0013191404 -0.00010182191 0.002811904 -380.59985 0 76800 -380.59985 -380.59985 -0.0021073692 -0.0012127436 -0.0029141665 -0.0021951974 -380.59985 0 76900 -380.59985 -380.59985 1.8971649e-07 2.3160048e-06 -1.6853042e-06 -6.1551121e-08 -380.59985 0 77000 -380.59985 -380.59985 -4.05222e-09 -4.1074959e-09 -7.8210898e-09 -2.2807433e-10 -380.59985 0 77004 -380.59985 -380.59985 2.5637593e-09 2.0439167e-08 -5.4360512e-09 -7.311838e-09 -380.59985 0 Loop time of 1.63405 on 1 procs for 926 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.598651528 -380.599846185 -380.599846185 Force two-norm initial, final = 0.676788 2.02702e-11 Force max component initial, final = 0.505944 1.78498e-11 Final line search alpha, max atom move = 1 1.78498e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.43 | 1.43 | 1.43 | 0.0 | 87.51 Neigh | 0.057291 | 0.057291 | 0.057291 | 0.0 | 3.51 Comm | 0.037568 | 0.037568 | 0.037568 | 0.0 | 2.30 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0010247 | 0.0010247 | 0.0010247 | 0.0 | 0.06 Other | | 0.1079 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36042 ave 36042 max 36042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36042 Ave neighs/atom = 310.707 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 : 77004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77004 -380.53337 -380.53337 219.46077 -271.47725 381.83169 548.02788 -380.53337 0 77100 -380.53456 -380.53456 2.0241813 10.395892 -7.0225451 2.6991968 -380.53456 0 77200 -380.53457 -380.53457 1.662288 -0.24777975 -2.546972 7.7816158 -380.53457 0 77300 -380.53457 -380.53457 0.58333576 0.34763078 1.2136281 0.18874842 -380.53457 0 77386 -380.53457 -380.53457 -0.0027434239 -0.0020919208 -0.011813664 0.0056753134 -380.53457 0 Loop time of 0.671646 on 1 procs for 382 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 = -380.533371051 -380.534567353 -380.534567353 Force two-norm initial, final = 0.63796 3.35573e-05 Force max component initial, final = 0.478555 1.03162e-05 Final line search alpha, max atom move = 1 1.03162e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58798 | 0.58798 | 0.58798 | 0.0 | 87.54 Neigh | 0.023424 | 0.023424 | 0.023424 | 0.0 | 3.49 Comm | 0.015486 | 0.015486 | 0.015486 | 0.0 | 2.31 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.06 Other | | 0.0443 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36034 ave 36034 max 36034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36034 Ave neighs/atom = 310.638 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 : 77386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77386 -380.47146 -380.47146 62.647486 -527.21703 271.7207 443.43879 -380.47146 0 77400 -380.47217 -380.47217 -59.08159 -35.051619 -45.758104 -96.435045 -380.47217 0 77500 -380.47233 -380.47233 3.0388744 -3.4766474 3.5469746 9.0462961 -380.47233 0 77600 -380.47233 -380.47233 0.52691359 0.94558478 -2.0605056 2.6956616 -380.47233 0 77700 -380.47233 -380.47233 -0.65317094 0.10314758 -0.03923774 -2.0234226 -380.47233 0 77800 -380.47233 -380.47233 -0.062316641 0.022569599 -0.22555007 0.016030548 -380.47233 0 77900 -380.47233 -380.47233 -0.023632696 -0.036097659 -0.0059121617 -0.028888268 -380.47233 0 78000 -380.47233 -380.47233 0.00044345265 0.00016212463 0.00077722663 0.00039100671 -380.47233 0 78100 -380.47233 -380.47233 2.4223648e-06 -1.0481663e-05 1.0010679e-05 7.738078e-06 -380.47233 0 78104 -380.47233 -380.47233 2.5368615e-05 3.1261996e-05 2.7991461e-05 1.6852389e-05 -380.47233 0 Loop time of 1.25888 on 1 procs for 718 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.471464353 -380.472327734 -380.472327734 Force two-norm initial, final = 0.651698 3.98196e-08 Force max component initial, final = 0.460462 2.73158e-08 Final line search alpha, max atom move = 1 2.73158e-08 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1109 | 1.1109 | 1.1109 | 0.0 | 88.24 Neigh | 0.034663 | 0.034663 | 0.034663 | 0.0 | 2.75 Comm | 0.028718 | 0.028718 | 0.028718 | 0.0 | 2.28 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.06 Other | | 0.08369 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 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 : 78104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78104 -380.42126 -380.42126 18.439008 -460.63981 174.72766 341.22918 -380.42126 0 78200 -380.42178 -380.42178 -0.83865993 8.6004495 0.92578938 -12.042219 -380.42178 0 78300 -380.42178 -380.42178 -4.1676869 -5.5524014 -6.3451012 -0.6055581 -380.42178 0 78400 -380.42178 -380.42178 -0.27700855 -0.36739363 -0.1556197 -0.30801232 -380.42178 0 78500 -380.42178 -380.42178 0.0035413608 0.00478326 0.00027729101 0.0055635314 -380.42178 0 78600 -380.42178 -380.42178 -0.0001534993 -8.7240399e-05 0.00031711698 -0.00069037447 -380.42178 0 78700 -380.42178 -380.42178 -3.2378365e-05 -4.4588198e-05 -5.3107514e-05 5.606162e-07 -380.42178 0 78800 -380.42178 -380.42178 4.6112596e-07 -9.1140687e-07 1.3060378e-06 9.8874691e-07 -380.42178 0 78900 -380.42178 -380.42178 2.7047425e-09 -4.1411121e-08 1.2001589e-09 4.8325189e-08 -380.42178 0 78972 -380.42178 -380.42178 1.6705529e-09 1.5863172e-08 3.0033318e-09 -1.3854845e-08 -380.42178 0 Loop time of 1.52398 on 1 procs for 868 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.421258482 -380.421782079 -380.421782079 Force two-norm initial, final = 0.526708 1.87671e-11 Force max component initial, final = 0.402346 1.38604e-11 Final line search alpha, max atom move = 1 1.38604e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3485 | 1.3485 | 1.3485 | 0.0 | 88.49 Neigh | 0.038025 | 0.038025 | 0.038025 | 0.0 | 2.50 Comm | 0.034738 | 0.034738 | 0.034738 | 0.0 | 2.28 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.06 Other | | 0.1016 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35982 ave 35982 max 35982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35982 Ave neighs/atom = 310.19 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 : 78972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78972 -380.39213 -380.39213 7.8619884 -253.06184 70.737104 205.9107 -380.39213 0 79000 -380.39229 -380.39229 -4.3689194 -4.9403759 -7.2511679 -0.91521448 -380.39229 0 79100 -380.39231 -380.39231 1.5249016 1.0945249 1.0347241 2.4454558 -380.39231 0 79200 -380.39231 -380.39231 -0.0082094836 -0.031407128 -0.048908277 0.055686955 -380.39231 0 79300 -380.39231 -380.39231 0.085133458 0.12987719 0.07347151 0.052051674 -380.39231 0 79400 -380.39231 -380.39231 -0.0038382575 -0.016646976 -0.031604897 0.036737101 -380.39231 0 79500 -380.39231 -380.39231 0.0043036616 0.005044475 0.0033192329 0.0045472769 -380.39231 0 79600 -380.39231 -380.39231 -0.00064574493 0.0018795276 -0.005785927 0.0019691646 -380.39231 0 79700 -380.39231 -380.39231 9.3309499e-05 0.00010035441 8.5845016e-05 9.3729071e-05 -380.39231 0 79773 -380.39231 -380.39231 7.5246346e-07 1.2419615e-06 1.7077235e-06 -6.9229467e-07 -380.39231 0 Loop time of 1.3908 on 1 procs for 801 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.392128773 -380.392311114 -380.392311114 Force two-norm initial, final = 0.293357 2.24635e-09 Force max component initial, final = 0.221048 1.49167e-09 Final line search alpha, max atom move = 1 1.49167e-09 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2411 | 1.2411 | 1.2411 | 0.0 | 89.23 Neigh | 0.023554 | 0.023554 | 0.023554 | 0.0 | 1.69 Comm | 0.031732 | 0.031732 | 0.031732 | 0.0 | 2.28 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.06 Other | | 0.09345 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 79773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79773 -380.38921 -380.38921 -10.730147 -13.320876 -42.203338 23.333772 -380.38921 0 79800 -380.38924 -380.38924 -1.9558898 -5.3697848 1.6866712 -2.1845558 -380.38924 0 79900 -380.38924 -380.38924 0.97464169 0.25251374 -0.13027216 2.8016835 -380.38924 0 80000 -380.38924 -380.38924 0.49610175 0.0023913194 0.11637212 1.3695418 -380.38924 0 80100 -380.38924 -380.38924 -0.32844018 -0.12331506 -0.18106978 -0.6809357 -380.38924 0 80200 -380.38924 -380.38924 -0.016923893 0.18500177 -0.11533172 -0.12044173 -380.38924 0 80300 -380.38924 -380.38924 0.0016872714 0.00073885626 0.0045212632 -0.00019830525 -380.38924 0 80400 -380.38924 -380.38924 -0.00072916582 -0.0024351161 0.00047269909 -0.00022508043 -380.38924 0 80500 -380.38924 -380.38924 -2.0641531e-07 1.8613115e-05 1.6728445e-05 -3.5960805e-05 -380.38924 0 80600 -380.38924 -380.38924 7.5309244e-08 2.5966886e-08 9.9336072e-08 1.0062478e-07 -380.38924 0 80698 -380.38924 -380.38924 -4.2396315e-09 -4.6527853e-09 -4.5111607e-09 -3.5549485e-09 -380.38924 0 Loop time of 1.63335 on 1 procs for 925 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.389213093 -380.389243867 -380.389243867 Force two-norm initial, final = 0.0462269 8.97779e-12 Force max component initial, final = 0.0368654 4.06427e-12 Final line search alpha, max atom move = 1 4.06427e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4652 | 1.4652 | 1.4652 | 0.0 | 89.71 Neigh | 0.0198 | 0.0198 | 0.0198 | 0.0 | 1.21 Comm | 0.036178 | 0.036178 | 0.036178 | 0.0 | 2.21 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.06 Other | | 0.1109 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 80698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80698 -380.41189 -380.41189 -46.325555 213.36189 -157.23307 -195.10548 -380.41189 0 80700 -380.41193 -380.41193 -19.883551 -21.552454 -37.599777 -0.49842199 -380.41193 0 80800 -380.41213 -380.41213 3.6193313 15.954106 -4.8465413 -0.24957048 -380.41213 0 80900 -380.41213 -380.41213 -2.388211 -2.5547243 -4.6277406 0.01783186 -380.41213 0 81000 -380.41214 -380.41214 -0.036819455 0.14220399 0.17430866 -0.42697102 -380.41214 0 81100 -380.41214 -380.41214 0.037791712 0.18085363 -0.0094377917 -0.058040699 -380.41214 0 81200 -380.41214 -380.41214 0.0071493679 0.013158405 0.0038581783 0.0044315201 -380.41214 0 81208 -380.41214 -380.41214 0.0096797144 0.028537918 -0.018438325 0.018939551 -380.41214 0 Loop time of 0.919169 on 1 procs for 510 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.411894131 -380.4121356 -380.4121356 Force two-norm initial, final = 0.290891 3.40978e-05 Force max component initial, final = 0.186374 2.49232e-05 Final line search alpha, max atom move = 1 2.49232e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80589 | 0.80589 | 0.80589 | 0.0 | 87.68 Neigh | 0.030158 | 0.030158 | 0.030158 | 0.0 | 3.28 Comm | 0.021263 | 0.021263 | 0.021263 | 0.0 | 2.31 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.06 Other | | 0.06116 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 81208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81208 -380.45464 -380.45464 -105.11671 367.84553 -268.09827 -415.09738 -380.45464 0 81300 -380.45538 -380.45538 0.20647713 -0.47242078 -2.336408 3.4282601 -380.45538 0 81400 -380.45539 -380.45539 -0.17194671 1.8584396 -0.026818634 -2.3474611 -380.45539 0 81500 -380.45539 -380.45539 0.34975306 0.35371799 0.21375634 0.48178486 -380.45539 0 81600 -380.45539 -380.45539 -0.0015595908 0.0024519163 -0.0008328289 -0.0062978596 -380.45539 0 81648 -380.45539 -380.45539 -0.00050457072 -0.00045114829 -0.0024236793 0.0013611155 -380.45539 0 Loop time of 0.811634 on 1 procs for 440 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.454643017 -380.455386118 -380.455386118 Force two-norm initial, final = 0.543457 6.10688e-06 Force max component initial, final = 0.362571 2.11704e-06 Final line search alpha, max atom move = 1 2.11704e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70349 | 0.70349 | 0.70349 | 0.0 | 86.68 Neigh | 0.035715 | 0.035715 | 0.035715 | 0.0 | 4.40 Comm | 0.019039 | 0.019039 | 0.019039 | 0.0 | 2.35 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.06 Other | | 0.05285 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 81648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81648 -380.51002 -380.51002 -236.0281 291.62383 -383.85392 -615.85421 -380.51002 0 81700 -380.51131 -380.51131 -12.966333 -61.773419 -30.15793 53.032351 -380.51131 0 81800 -380.51137 -380.51137 -0.67139129 0.95883032 0.023021524 -2.9960257 -380.51137 0 81900 -380.51137 -380.51137 -2.0513764 -2.5020436 -1.907451 -1.7446346 -380.51137 0 82000 -380.51137 -380.51137 0.71963238 0.4659322 0.41298339 1.2799815 -380.51137 0 82100 -380.51137 -380.51137 0.014633811 0.0037789909 0.020166462 0.019955981 -380.51137 0 82200 -380.51137 -380.51137 0.0019553104 0.0010407773 0.0012039182 0.0036212358 -380.51137 0 82300 -380.51137 -380.51137 2.6683431e-05 5.6645826e-05 5.7571908e-05 -3.416744e-05 -380.51137 0 82400 -380.51137 -380.51137 3.4261701e-06 9.8980002e-06 -2.9856199e-06 3.3661299e-06 -380.51137 0 82500 -380.51137 -380.51137 4.1287392e-09 3.6946333e-09 4.9412825e-09 3.7503017e-09 -380.51137 0 82518 -380.51137 -380.51137 1.4286213e-10 1.4671692e-09 2.9786925e-10 -1.3364521e-09 -380.51137 0 Loop time of 1.50146 on 1 procs for 870 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.510024262 -380.511368727 -380.511368727 Force two-norm initial, final = 0.691461 4.15216e-12 Force max component initial, final = 0.537868 1.28082e-12 Final line search alpha, max atom move = 1 1.28082e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3265 | 1.3265 | 1.3265 | 0.0 | 88.34 Neigh | 0.04309 | 0.04309 | 0.04309 | 0.0 | 2.87 Comm | 0.033911 | 0.033911 | 0.033911 | 0.0 | 2.26 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.06 Other | | 0.09696 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 82518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82518 -380.57281 -380.57281 -422.8124 -16.787067 -511.00954 -740.64058 -380.57281 0 82600 -380.57446 -380.57446 2.3869353 38.435016 -4.8944067 -26.379803 -380.57446 0 82700 -380.57448 -380.57448 0.21010915 4.0711504 1.1385034 -4.5793264 -380.57448 0 82800 -380.57449 -380.57449 0.50125257 0.49561801 0.2022435 0.8058962 -380.57449 0 82900 -380.57449 -380.57449 -0.2595352 0.13402209 -0.27153196 -0.64109572 -380.57449 0 83000 -380.57449 -380.57449 0.0030550407 0.002618771 0.000126106 0.0064202451 -380.57449 0 83100 -380.57449 -380.57449 -2.2220368e-05 -0.0003258583 0.00099527567 -0.00073607847 -380.57449 0 83200 -380.57449 -380.57449 -8.3988857e-06 1.3383889e-05 -0.00016131449 0.00012273394 -380.57449 0 83300 -380.57449 -380.57449 5.9345554e-08 7.8009401e-08 7.2613967e-08 2.7413293e-08 -380.57449 0 83400 -380.57449 -380.57449 -9.9107797e-09 -1.0689498e-08 -1.5803449e-08 -3.2393918e-09 -380.57449 0 83420 -380.57449 -380.57449 2.5298798e-10 -1.9968612e-09 -4.463275e-09 7.2191001e-09 -380.57449 0 Loop time of 1.66304 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 = -380.572814565 -380.574487198 -380.574487198 Force two-norm initial, final = 0.796319 7.85838e-12 Force max component initial, final = 0.646731 6.3036e-12 Final line search alpha, max atom move = 1 6.3036e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4371 | 1.4371 | 1.4371 | 0.0 | 86.41 Neigh | 0.078775 | 0.078775 | 0.078775 | 0.0 | 4.74 Comm | 0.038633 | 0.038633 | 0.038633 | 0.0 | 2.32 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.05 Other | | 0.1074 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 Neighbor list builds = 106 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83420 -380.63543 -380.63543 -434.46303 -78.328546 -595.37041 -629.69013 -380.63543 0 83500 -380.63645 -380.63645 1.193187 -7.2019371 2.6091787 8.1723193 -380.63645 0 83600 -380.63646 -380.63646 4.6978258 6.360773 5.2481356 2.4845687 -380.63646 0 83700 -380.63646 -380.63646 0.089667186 0.077941745 0.12575243 0.065307386 -380.63646 0 83800 -380.63646 -380.63646 -0.00028140279 0.00012709777 -0.00084390595 -0.00012740019 -380.63646 0 83900 -380.63646 -380.63646 1.9304164e-06 2.5386706e-06 3.8423164e-07 2.8683471e-06 -380.63646 0 84000 -380.63646 -380.63646 -5.7271747e-09 -9.1473439e-09 -1.4925986e-08 6.8918059e-09 -380.63646 0 84045 -380.63646 -380.63646 -7.3082945e-09 -1.3106853e-08 -3.1739802e-09 -5.6440507e-09 -380.63646 0 Loop time of 1.12128 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 = -380.635433566 -380.636456478 -380.636456478 Force two-norm initial, final = 0.766286 1.2907e-11 Force max component initial, final = 0.549688 1.1437e-11 Final line search alpha, max atom move = 1 1.1437e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98875 | 0.98875 | 0.98875 | 0.0 | 88.18 Neigh | 0.033088 | 0.033088 | 0.033088 | 0.0 | 2.95 Comm | 0.02528 | 0.02528 | 0.02528 | 0.0 | 2.25 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.06 Other | | 0.07334 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 84045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84045 -380.68386 -380.68386 -300.45324 109.97923 -610.33049 -401.00846 -380.68386 0 84100 -380.68425 -380.68425 -9.73665 -21.617033 -7.0871581 -0.50575914 -380.68425 0 84200 -380.68427 -380.68427 2.8651014 3.5103577 1.7946362 3.2903102 -380.68427 0 84300 -380.68427 -380.68427 1.1405898 0.2849003 2.4528536 0.68401553 -380.68427 0 84355 -380.68427 -380.68427 -0.068644792 -0.064025205 -0.10347899 -0.038430179 -380.68427 0 Loop time of 0.594694 on 1 procs for 310 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.683855568 -380.684273269 -380.684273269 Force two-norm initial, final = 0.646889 0.000148587 Force max component initial, final = 0.532642 9.03196e-05 Final line search alpha, max atom move = 1 9.03196e-05 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50324 | 0.50324 | 0.50324 | 0.0 | 84.62 Neigh | 0.039429 | 0.039429 | 0.039429 | 0.0 | 6.63 Comm | 0.014293 | 0.014293 | 0.014293 | 0.0 | 2.40 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.01 Modify | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.06 Other | | 0.03733 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 84355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84355 -380.70807 -380.70807 -130.5098 353.88721 -568.44902 -176.9676 -380.70807 0 84400 -380.70829 -380.70829 -0.57987874 -3.5960201 -1.3987255 3.2551093 -380.70829 0 84500 -380.70829 -380.70829 1.3203583 2.1584304 1.159917 0.64272762 -380.70829 0 84600 -380.70829 -380.70829 -0.28697269 -0.75147604 0.012244166 -0.12168621 -380.70829 0 84700 -380.70829 -380.70829 -0.042224651 -0.030069802 -0.090105265 -0.0064988861 -380.70829 0 84800 -380.70829 -380.70829 1.8579871e-06 -3.5138271e-07 -1.3361602e-06 7.2615042e-06 -380.70829 0 84900 -380.70829 -380.70829 -7.7829148e-08 -1.9530506e-07 3.8367178e-08 -7.6549562e-08 -380.70829 0 85000 -380.70829 -380.70829 -6.0797776e-09 4.0366699e-09 -1.6147039e-08 -6.1289635e-09 -380.70829 0 85004 -380.70829 -380.70829 1.6437121e-09 5.0589758e-09 -3.4162362e-09 3.2883965e-09 -380.70829 0 Loop time of 1.11783 on 1 procs for 649 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.708071387 -380.708292715 -380.708292715 Force two-norm initial, final = 0.604832 8.42699e-12 Force max component initial, final = 0.496 4.41235e-12 Final line search alpha, max atom move = 1 4.41235e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0119 | 1.0119 | 1.0119 | 0.0 | 90.52 Neigh | 0.0072656 | 0.0072656 | 0.0072656 | 0.0 | 0.65 Comm | 0.024216 | 0.024216 | 0.024216 | 0.0 | 2.17 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.06 Other | | 0.07363 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85004 -380.7036 -380.7036 44.727678 577.895 -488.02176 44.309799 -380.7036 0 85100 -380.70382 -380.70382 0.60958136 1.2279142 0.78429535 -0.18346552 -380.70382 0 85200 -380.70382 -380.70382 0.41682651 0.19785883 0.15184421 0.90077651 -380.70382 0 85300 -380.70382 -380.70382 0.30895245 0.30234396 0.24270377 0.38180961 -380.70382 0 85400 -380.70382 -380.70382 0.25135518 1.0777366 -0.68250767 0.3588366 -380.70382 0 85500 -380.70382 -380.70382 -0.178583 -0.062131927 -0.25145318 -0.2221639 -380.70382 0 85600 -380.70382 -380.70382 -0.0054402173 0.016099283 -0.011497896 -0.020922038 -380.70382 0 85700 -380.70382 -380.70382 -0.00081776627 0.0029543272 -0.001161197 -0.004246429 -380.70382 0 85733 -380.70382 -380.70382 -0.0014441382 -0.0032791127 0.0023318669 -0.0033851686 -380.70382 0 Loop time of 1.2924 on 1 procs for 729 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.703603271 -380.703822198 -380.703822198 Force two-norm initial, final = 0.661224 4.60169e-06 Force max component initial, final = 0.504201 2.95355e-06 Final line search alpha, max atom move = 1 2.95355e-06 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1731 | 1.1731 | 1.1731 | 0.0 | 90.77 Neigh | 0.0037949 | 0.0037949 | 0.0037949 | 0.0 | 0.29 Comm | 0.027832 | 0.027832 | 0.027832 | 0.0 | 2.15 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.06 Other | | 0.08672 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 85733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85733 -380.66882 -380.66882 190.01967 706.97556 -392.58966 255.6731 -380.66882 0 85800 -380.66916 -380.66916 6.432762 2.9930566 5.2705756 11.034654 -380.66916 0 85900 -380.66916 -380.66916 4.5722307 3.4506829 2.780477 7.4855322 -380.66916 0 86000 -380.66916 -380.66916 -0.76911292 -0.89189616 -1.1345385 -0.28090411 -380.66916 0 86100 -380.66916 -380.66916 -0.080139855 -0.12401171 -0.041603917 -0.07480394 -380.66916 0 86200 -380.66916 -380.66916 -1.0265535e-05 -0.00052154885 0.00013946985 0.00035128239 -380.66916 0 86300 -380.66916 -380.66916 0.00020142638 3.9922154e-05 0.00013984672 0.00042451027 -380.66916 0 86383 -380.66916 -380.66916 2.7825973e-07 -1.884917e-07 -1.7154382e-07 1.1948147e-06 -380.66916 0 Loop time of 1.15925 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 = -380.668820815 -380.669164702 -380.669164702 Force two-norm initial, final = 0.740757 3.6792e-09 Force max component initial, final = 0.616838 1.04254e-09 Final line search alpha, max atom move = 1 1.04254e-09 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0312 | 1.0312 | 1.0312 | 0.0 | 88.96 Neigh | 0.025954 | 0.025954 | 0.025954 | 0.0 | 2.24 Comm | 0.025724 | 0.025724 | 0.025724 | 0.0 | 2.22 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.06 Other | | 0.07553 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86383 -380.60351 -380.60351 268.0206 684.16126 -303.41747 423.31802 -380.60351 0 86400 -380.60398 -380.60398 19.91528 37.239329 -0.015758009 22.522268 -380.60398 0 86500 -380.60405 -380.60405 -9.1866247 -6.9946559 -8.1537571 -12.411461 -380.60405 0 86600 -380.60405 -380.60405 -0.031118458 -0.092891961 -0.13501901 0.1345556 -380.60405 0 86700 -380.60405 -380.60405 0.015791279 0.040374801 0.045449842 -0.038450805 -380.60405 0 86800 -380.60405 -380.60405 -0.047587687 -0.01969312 -0.056546276 -0.066523665 -380.60405 0 86900 -380.60405 -380.60405 -0.0038893631 -0.0020398622 -0.0044259075 -0.0052023196 -380.60405 0 87000 -380.60405 -380.60405 -0.0051844621 -0.0091695005 -0.0044011221 -0.0019827636 -380.60405 0 87100 -380.60405 -380.60405 -6.2256518e-05 -5.1315372e-05 -6.6589946e-05 -6.8864236e-05 -380.60405 0 87117 -380.60405 -380.60405 -8.2274245e-05 -8.9617625e-05 -7.1688881e-05 -8.5516228e-05 -380.60405 0 Loop time of 1.29384 on 1 procs for 734 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.603508794 -380.604054625 -380.604054625 Force two-norm initial, final = 0.752506 1.86623e-07 Force max component initial, final = 0.597005 7.81831e-08 Final line search alpha, max atom move = 1 7.81831e-08 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1572 | 1.1572 | 1.1572 | 0.0 | 89.44 Neigh | 0.022052 | 0.022052 | 0.022052 | 0.0 | 1.70 Comm | 0.028359 | 0.028359 | 0.028359 | 0.0 | 2.19 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.01 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.06 Other | | 0.0853 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 87117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87117 -380.50868 -380.50868 276.55749 531.04455 -235.66929 534.29722 -380.50868 0 87200 -380.50949 -380.50949 3.3203653 8.7644933 7.0978306 -5.9012279 -380.50949 0 87300 -380.5095 -380.5095 1.3079144 0.47363108 1.9344802 1.515632 -380.5095 0 87400 -380.5095 -380.5095 0.042820725 0.18800555 -0.12183342 0.062290051 -380.5095 0 87500 -380.5095 -380.5095 0.0045358603 -0.055460331 0.038447765 0.030620147 -380.5095 0 87600 -380.5095 -380.5095 0.0045305632 0.0032128731 0.0094044392 0.00097437727 -380.5095 0 87700 -380.5095 -380.5095 -1.0136175e-05 -8.6694689e-05 -1.9272024e-05 7.5558189e-05 -380.5095 0 87704 -380.5095 -380.5095 9.6486928e-06 9.6966923e-05 2.3178646e-05 -9.119949e-05 -380.5095 0 Loop time of 1.07458 on 1 procs for 587 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.508682355 -380.509503224 -380.509503224 Force two-norm initial, final = 0.693802 1.19138e-07 Force max component initial, final = 0.466315 8.46216e-08 Final line search alpha, max atom move = 1 8.46216e-08 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91475 | 0.91475 | 0.91475 | 0.0 | 85.13 Neigh | 0.066844 | 0.066844 | 0.066844 | 0.0 | 6.22 Comm | 0.025588 | 0.025588 | 0.025588 | 0.0 | 2.38 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.06 Other | | 0.06668 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5913 ave 5913 max 5913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87704 -380.38684 -380.38684 213.56009 252.56533 -208.93689 597.05182 -380.38684 0 87800 -380.38803 -380.38803 -1.2239093 1.3300435 2.166095 -7.1678663 -380.38803 0 87900 -380.38805 -380.38805 0.45710455 -0.70955597 0.9144705 1.1663991 -380.38805 0 88000 -380.38805 -380.38805 1.085116 0.94738275 1.0278866 1.2800785 -380.38805 0 88100 -380.38805 -380.38805 1.2379199 1.3874364 1.5624056 0.76391778 -380.38805 0 88200 -380.38805 -380.38805 0.032193833 0.10761089 0.011896289 -0.022925681 -380.38805 0 88274 -380.38805 -380.38805 0.0022757865 0.0040753606 -0.0016008925 0.0043528912 -380.38805 0 Loop time of 1.1166 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 = -380.386840782 -380.388048651 -380.388048651 Force two-norm initial, final = 0.6042 6.25398e-06 Force max component initial, final = 0.521185 3.79935e-06 Final line search alpha, max atom move = 1 3.79935e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91661 | 0.91661 | 0.91661 | 0.0 | 82.09 Neigh | 0.10155 | 0.10155 | 0.10155 | 0.0 | 9.09 Comm | 0.028679 | 0.028679 | 0.028679 | 0.0 | 2.57 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.05 Other | | 0.06903 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 Neighbor list builds = 136 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88274 -380.24159 -380.24159 112.97568 -94.34414 -202.51455 635.78575 -380.24159 0 88300 -380.24319 -380.24319 -72.751297 -110.89375 -59.234626 -48.12551 -380.24319 0 88400 -380.24341 -380.24341 -0.2520879 -1.5427975 8.8967722 -8.1102384 -380.24341 0 88500 -380.24341 -380.24341 -1.790072 -3.2272229 -3.0284368 0.88544361 -380.24341 0 88600 -380.24341 -380.24341 -1.9502841 -1.578683 -1.834077 -2.4380922 -380.24341 0 88700 -380.24341 -380.24341 0.0085881118 -0.010939584 0.048915498 -0.012211579 -380.24341 0 88800 -380.24341 -380.24341 0.0025010374 0.011649605 0.0052409476 -0.0093874409 -380.24341 0 88900 -380.24341 -380.24341 -6.2922608e-05 0.0011135804 -0.00023608583 -0.0010662623 -380.24341 0 89000 -380.24341 -380.24341 -1.1531181e-06 -1.4290455e-06 -1.0134334e-06 -1.0168753e-06 -380.24341 0 89041 -380.24341 -380.24341 3.0566071e-08 9.4197331e-09 4.3234063e-08 3.9044417e-08 -380.24341 0 Loop time of 1.36856 on 1 procs for 767 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.241587486 -380.243412751 -380.243412751 Force two-norm initial, final = 0.603462 6.96296e-11 Force max component initial, final = 0.555092 3.77562e-11 Final line search alpha, max atom move = 1 3.77562e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1956 | 1.1956 | 1.1956 | 0.0 | 87.36 Neigh | 0.053214 | 0.053214 | 0.053214 | 0.0 | 3.89 Comm | 0.031271 | 0.031271 | 0.031271 | 0.0 | 2.28 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.06 Other | | 0.08754 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 Neighbor list builds = 73 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 : 89041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89041 -380.0788 -380.0788 45.426985 -368.8779 -172.65021 677.80907 -380.0788 0 89100 -380.08164 -380.08164 1.4639612 -4.0067617 -12.482867 20.881512 -380.08164 0 89200 -380.0817 -380.0817 2.4412627 -0.97240841 8.5287138 -0.23251741 -380.0817 0 89300 -380.08171 -380.08171 4.2043398 3.9214075 3.5605631 5.131049 -380.08171 0 89400 -380.08171 -380.08171 -0.0145015 0.035202962 -0.058240731 -0.020466732 -380.08171 0 89500 -380.08171 -380.08171 0.031167371 0.10398644 -0.012039163 0.0015548354 -380.08171 0 89522 -380.08171 -380.08171 0.035983566 0.023533146 -0.062930904 0.14734846 -380.08171 0 Loop time of 0.898624 on 1 procs for 481 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.078796443 -380.081706261 -380.081706261 Force two-norm initial, final = 0.71045 0.000142828 Force max component initial, final = 0.591866 0.000128624 Final line search alpha, max atom move = 1 0.000128624 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75449 | 0.75449 | 0.75449 | 0.0 | 83.96 Neigh | 0.066333 | 0.066333 | 0.066333 | 0.0 | 7.38 Comm | 0.021763 | 0.021763 | 0.021763 | 0.0 | 2.42 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.01 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.06 Other | | 0.05543 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 89522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89522 -379.90755 -379.90755 49.625969 -459.26641 -100.13746 708.28178 -379.90755 0 89600 -379.91161 -379.91161 12.879097 -14.980364 -31.133672 84.751326 -379.91161 0 89700 -379.91176 -379.91176 -1.2366682 1.6468023 1.779478 -7.1362848 -379.91176 0 89800 -379.91176 -379.91176 1.2939321 0.48477163 0.4898154 2.9072093 -379.91176 0 89900 -379.91176 -379.91176 -1.4923085 -2.1804416 -3.2804077 0.98392386 -379.91176 0 90000 -379.91176 -379.91176 -0.0034637068 -0.0055463066 0.0040489091 -0.0088937227 -379.91176 0 90100 -379.91176 -379.91176 0.00034362357 5.5951134e-05 0.00090629826 6.8621334e-05 -379.91176 0 90200 -379.91176 -379.91176 6.412085e-07 -3.8380919e-06 -3.1724171e-08 5.7934416e-06 -379.91176 0 90300 -379.91176 -379.91176 -3.6394313e-10 9.3323456e-08 -2.4106672e-08 -7.0308613e-08 -379.91176 0 90307 -379.91176 -379.91176 1.3728905e-07 1.3525604e-07 2.367618e-07 3.9849314e-08 -379.91176 0 Loop time of 1.48426 on 1 procs for 785 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.907545326 -379.911760531 -379.911760531 Force two-norm initial, final = 0.768534 2.4101e-10 Force max component initial, final = 0.618571 2.06803e-10 Final line search alpha, max atom move = 1 2.06803e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2428 | 1.2428 | 1.2428 | 0.0 | 83.73 Neigh | 0.11119 | 0.11119 | 0.11119 | 0.0 | 7.49 Comm | 0.036575 | 0.036575 | 0.036575 | 0.0 | 2.46 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.05 Other | | 0.09268 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 Neighbor list builds = 152 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 : 90307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90307 -379.7388 -379.7388 95.715771 -394.7831 -23.457046 705.38746 -379.7388 0 90400 -379.74379 -379.74379 -40.289468 -21.815342 -19.312187 -79.740874 -379.74379 0 90500 -379.74395 -379.74395 18.629663 6.3080297 11.477886 38.103073 -379.74395 0 90600 -379.74397 -379.74397 -9.469047 -16.199638 -13.534521 1.3270182 -379.74397 0 90700 -379.74397 -379.74397 -7.5826348 -6.5904162 -4.6028892 -11.554599 -379.74397 0 90800 -379.74397 -379.74397 0.2029161 0.018720215 0.32561441 0.26441368 -379.74397 0 90900 -379.74397 -379.74397 0.0096938303 0.0060674745 0.011001209 0.012012807 -379.74397 0 91000 -379.74397 -379.74397 0.0021437398 0.00042648393 0.004320341 0.0016843945 -379.74397 0 91100 -379.74397 -379.74397 7.2907373e-06 -1.1159612e-05 -2.8895146e-05 6.192697e-05 -379.74397 0 91200 -379.74397 -379.74397 -1.3388597e-08 2.6029441e-09 -1.4829911e-08 -2.7938824e-08 -379.74397 0 91271 -379.74397 -379.74397 4.8169184e-09 2.3382747e-09 -1.3589407e-09 1.3471421e-08 -379.74397 0 Loop time of 1.96364 on 1 procs for 964 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.73880287 -379.74397166 -379.74397166 Force two-norm initial, final = 0.739194 1.20814e-11 Force max component initial, final = 0.616194 1.17656e-11 Final line search alpha, max atom move = 1 1.17656e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5447 | 1.5447 | 1.5447 | 0.0 | 78.66 Neigh | 0.24963 | 0.24963 | 0.24963 | 0.0 | 12.71 Comm | 0.051934 | 0.051934 | 0.051934 | 0.0 | 2.64 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.0010171 | 0.0010171 | 0.0010171 | 0.0 | 0.05 Other | | 0.1162 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35899 ave 35899 max 35899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35899 Ave neighs/atom = 309.474 Neighbor list builds = 336 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91271 -379.58213 -379.58213 129.14813 -284.084 -0.99518047 672.52357 -379.58213 0 91300 -379.5871 -379.5871 -42.612487 -25.435137 -5.8964574 -96.505865 -379.5871 0 91400 -379.58749 -379.58749 -1.8532903 -0.99058355 -3.4483999 -1.1208876 -379.58749 0 91500 -379.58749 -379.58749 4.964759 5.8749438 6.9558657 2.0634675 -379.58749 0 91600 -379.58749 -379.58749 1.618133 0.69712175 1.9851191 2.1721582 -379.58749 0 91700 -379.58749 -379.58749 4.5728831e-05 -0.036620528 -0.00075219722 0.037509912 -379.58749 0 91800 -379.58749 -379.58749 -0.00036037047 -0.00012094926 -0.0015849783 0.00062481617 -379.58749 0 91900 -379.58749 -379.58749 -2.6653781e-05 6.7924402e-05 -3.0121007e-05 -0.00011776474 -379.58749 0 92000 -379.58749 -379.58749 1.0584765e-06 1.6756595e-06 1.244244e-06 2.5552599e-07 -379.58749 0 92100 -379.58749 -379.58749 2.5405052e-07 2.8453266e-07 2.187008e-07 2.5891811e-07 -379.58749 0 92189 -379.58749 -379.58749 1.1287994e-09 2.6062522e-09 1.0876604e-09 -3.0751431e-10 -379.58749 0 Loop time of 1.65719 on 1 procs for 918 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.582126078 -379.587492064 -379.587492064 Force two-norm initial, final = 0.674037 3.11635e-12 Force max component initial, final = 0.587694 2.27914e-12 Final line search alpha, max atom move = 1 2.27914e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4542 | 1.4542 | 1.4542 | 0.0 | 87.75 Neigh | 0.056541 | 0.056541 | 0.056541 | 0.0 | 3.41 Comm | 0.037604 | 0.037604 | 0.037604 | 0.0 | 2.27 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.06 Other | | 0.1077 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35895 ave 35895 max 35895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35895 Ave neighs/atom = 309.44 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 : 92189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92189 -379.44425 -379.44425 148.16057 -183.98683 -14.873396 643.34194 -379.44425 0 92200 -379.44791 -379.44791 43.4777 6.3465341 57.561212 66.525353 -379.44791 0 92300 -379.44933 -379.44933 4.1256384 2.2249967 5.7553824 4.3965361 -379.44933 0 92400 -379.44934 -379.44934 -0.7713317 -1.5581908 2.4079749 -3.1637792 -379.44934 0 92500 -379.44934 -379.44934 -0.35527564 -0.68057366 -1.0943532 0.70909995 -379.44934 0 92600 -379.44934 -379.44934 0.28401422 0.16645776 0.26311044 0.42247445 -379.44934 0 92700 -379.44934 -379.44934 0.14601465 -0.018000438 0.036283731 0.41976065 -379.44934 0 92800 -379.44934 -379.44934 0.021460353 0.064652288 -0.061092505 0.060821275 -379.44934 0 92900 -379.44934 -379.44934 -0.0016574249 -0.0049515942 -0.0012251116 0.0012044311 -379.44934 0 93000 -379.44934 -379.44934 -0.00010160622 -0.0037066299 -0.0015680845 0.0049698957 -379.44934 0 93100 -379.44934 -379.44934 -6.4128906e-05 -8.0961512e-05 -9.3923174e-05 -1.7502034e-05 -379.44934 0 93200 -379.44934 -379.44934 -7.1584366e-07 -4.500402e-07 -9.490488e-07 -7.4844199e-07 -379.44934 0 93246 -379.44934 -379.44934 -5.0059275e-09 -5.1631866e-09 -3.7546191e-09 -6.0999769e-09 -379.44934 0 Loop time of 1.86444 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.44425398 -379.449337269 -379.449337269 Force two-norm initial, final = 0.619001 1.11508e-11 Force max component initial, final = 0.562435 5.33239e-12 Final line search alpha, max atom move = 1 5.33239e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6463 | 1.6463 | 1.6463 | 0.0 | 88.30 Neigh | 0.053748 | 0.053748 | 0.053748 | 0.0 | 2.88 Comm | 0.042473 | 0.042473 | 0.042473 | 0.0 | 2.28 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.001102 | 0.001102 | 0.001102 | 0.0 | 0.06 Other | | 0.1206 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 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 : 93246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93246 -379.33025 -379.33025 148.60647 -130.1032 -54.283215 630.20583 -379.33025 0 93300 -379.33436 -379.33436 90.107885 107.22569 61.671258 101.42671 -379.33436 0 93400 -379.33471 -379.33471 2.3066476 7.6335661 -5.549844 4.8362206 -379.33471 0 93500 -379.33474 -379.33474 1.2082778 1.1581346 0.8905183 1.5761805 -379.33474 0 93600 -379.33474 -379.33474 -4.4866476 -4.6129072 -2.8556344 -5.9914014 -379.33474 0 93700 -379.33474 -379.33474 -0.038238611 -0.027021807 -0.01465061 -0.073043416 -379.33474 0 93800 -379.33474 -379.33474 0.0010865707 0.00098842497 0.00036550564 0.0019057816 -379.33474 0 93900 -379.33474 -379.33474 -2.52484e-05 -1.3751517e-05 -1.9613801e-05 -4.2379881e-05 -379.33474 0 94000 -379.33474 -379.33474 4.6254836e-07 7.5863692e-07 1.7400849e-08 6.1160732e-07 -379.33474 0 94100 -379.33474 -379.33474 -8.1384124e-09 -1.1573388e-08 -7.5922197e-09 -5.2496297e-09 -379.33474 0 94101 -379.33474 -379.33474 6.6531689e-09 4.5829561e-09 7.3612741e-09 8.0152766e-09 -379.33474 0 Loop time of 1.56506 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 = -379.330251572 -379.334739117 -379.334739117 Force two-norm initial, final = 0.591159 1.50225e-11 Force max component initial, final = 0.551216 7.01005e-12 Final line search alpha, max atom move = 1 7.01005e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3326 | 1.3326 | 1.3326 | 0.0 | 85.14 Neigh | 0.095242 | 0.095242 | 0.095242 | 0.0 | 6.09 Comm | 0.037676 | 0.037676 | 0.037676 | 0.0 | 2.41 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.01 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.06 Other | | 0.09849 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35845 ave 35845 max 35845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35845 Ave neighs/atom = 309.009 Neighbor list builds = 133 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 : 94101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94101 -379.24272 -379.24272 94.54166 -187.62068 -123.19661 594.44227 -379.24272 0 94200 -379.24597 -379.24597 -2.4223058 -1.4147622 -1.781804 -4.0703513 -379.24597 0 94300 -379.24598 -379.24598 0.77527554 1.0977794 0.7089777 0.5190695 -379.24598 0 94400 -379.24598 -379.24598 -0.85406943 -1.5961877 -1.1415121 0.17549152 -379.24598 0 94500 -379.24598 -379.24598 -0.065132817 -0.74818642 0.093349831 0.45943814 -379.24598 0 94600 -379.24598 -379.24598 -0.015742834 -0.010168003 -0.023411208 -0.01364929 -379.24598 0 94700 -379.24598 -379.24598 -2.6423601e-05 1.6208682e-06 -1.7821396e-05 -6.3070276e-05 -379.24598 0 94731 -379.24598 -379.24598 -4.5856506e-05 0.00042469126 -0.00025716717 -0.00030509361 -379.24598 0 Loop time of 1.12181 on 1 procs for 630 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.242723715 -379.245980556 -379.245980556 Force two-norm initial, final = 0.571779 5.13578e-07 Force max component initial, final = 0.520196 3.71851e-07 Final line search alpha, max atom move = 1 3.71851e-07 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96843 | 0.96843 | 0.96843 | 0.0 | 86.33 Neigh | 0.05525 | 0.05525 | 0.05525 | 0.0 | 4.93 Comm | 0.026203 | 0.026203 | 0.026203 | 0.0 | 2.34 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.06 Other | | 0.07117 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35828 ave 35828 max 35828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35828 Ave neighs/atom = 308.862 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 : 94731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94731 -379.17899 -379.17899 -41.929713 -425.06324 -173.82136 473.09546 -379.17899 0 94800 -379.18047 -379.18047 18.76332 -2.8177543 23.842704 35.26501 -379.18047 0 94900 -379.18053 -379.18053 -0.85006238 -3.2340099 -5.7012504 6.3850732 -379.18053 0 95000 -379.18054 -379.18054 1.7147761 2.6221808 4.0778887 -1.5557411 -379.18054 0 95100 -379.18054 -379.18054 -0.7686038 -4.0064127 1.8395422 -0.13894094 -379.18054 0 95200 -379.18054 -379.18054 -0.02579968 -0.042001989 -0.031687722 -0.0037093291 -379.18054 0 95300 -379.18054 -379.18054 -0.027713497 -0.045752144 -0.026428323 -0.010960024 -379.18054 0 95395 -379.18054 -379.18054 0.0015935905 -0.0014670211 0.0073173983 -0.0010696057 -379.18054 0 Loop time of 1.2485 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 = -379.178990522 -379.180536976 -379.180536976 Force two-norm initial, final = 0.5826 7.04005e-06 Force max component initial, final = 0.414178 6.40749e-06 Final line search alpha, max atom move = 1 6.40749e-06 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0362 | 1.0362 | 1.0362 | 0.0 | 83.00 Neigh | 0.10331 | 0.10331 | 0.10331 | 0.0 | 8.27 Comm | 0.030898 | 0.030898 | 0.030898 | 0.0 | 2.47 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.06 Other | | 0.07722 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 Neighbor list builds = 146 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95395 -379.13422 -379.13422 -124.84493 -534.14936 -165.5486 325.16317 -379.13422 0 95400 -379.13444 -379.13444 267.98757 13.880077 303.02023 487.0624 -379.13444 0 95500 -379.13478 -379.13478 15.59166 23.219775 12.724854 10.830351 -379.13478 0 95600 -379.1348 -379.1348 1.9347691 0.90729827 -0.93614713 5.8331561 -379.1348 0 95700 -379.1348 -379.1348 -2.6180902 -3.3516399 -1.2079462 -3.2946844 -379.1348 0 95800 -379.1348 -379.1348 0.13714546 -0.11623248 -0.29076053 0.8184294 -379.1348 0 95900 -379.1348 -379.1348 0.009281249 0.0060861547 0.046912087 -0.025154494 -379.1348 0 96000 -379.1348 -379.1348 0.0038711133 0.0038446971 0.0013658377 0.0064028052 -379.1348 0 96079 -379.1348 -379.1348 0.00027221301 0.00020907337 0.00022354286 0.0003840228 -379.1348 0 Loop time of 1.25542 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 = -379.134222348 -379.134796731 -379.134796731 Force two-norm initial, final = 0.567737 4.89503e-07 Force max component initial, final = 0.467719 3.36164e-07 Final line search alpha, max atom move = 1 3.36164e-07 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0836 | 1.0836 | 1.0836 | 0.0 | 86.31 Neigh | 0.059297 | 0.059297 | 0.059297 | 0.0 | 4.72 Comm | 0.029796 | 0.029796 | 0.029796 | 0.0 | 2.37 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.06 Other | | 0.08181 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35826 ave 35826 max 35826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35826 Ave neighs/atom = 308.845 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 : 96079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96079 -379.10921 -379.10921 -90.317583 -348.80262 -111.758 189.60787 -379.10921 0 96100 -379.10935 -379.10935 -24.030945 -2.318356 -44.579457 -25.195021 -379.10935 0 96200 -379.1094 -379.1094 -7.6498121 -6.5130033 -6.2508322 -10.185601 -379.1094 0 96300 -379.1094 -379.1094 -0.86255447 -1.9521221 0.9334108 -1.5689521 -379.1094 0 96400 -379.1094 -379.1094 -0.012771806 -0.1875464 2.28974e-05 0.14920809 -379.1094 0 96500 -379.1094 -379.1094 0.023761803 0.013815307 0.038728816 0.018741285 -379.1094 0 96600 -379.1094 -379.1094 0.0010021039 0.0012914674 0.00030868708 0.0014061572 -379.1094 0 96700 -379.1094 -379.1094 1.0377456e-06 -7.0197104e-07 -1.6721673e-06 5.487375e-06 -379.1094 0 96800 -379.1094 -379.1094 -9.4197139e-07 -8.2092176e-07 -1.0658919e-06 -9.3910047e-07 -379.1094 0 96900 -379.1094 -379.1094 -4.7362053e-08 -8.3028926e-08 -1.6554674e-08 -4.2502559e-08 -379.1094 0 96912 -379.1094 -379.1094 -8.2282251e-09 -7.1081619e-09 -1.2691837e-08 -4.8846761e-09 -379.1094 0 Loop time of 1.52069 on 1 procs for 833 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.109212616 -379.109400658 -379.109400658 Force two-norm initial, final = 0.361714 1.54375e-11 Force max component initial, final = 0.305435 1.11139e-11 Final line search alpha, max atom move = 1 1.11139e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3164 | 1.3164 | 1.3164 | 0.0 | 86.57 Neigh | 0.067629 | 0.067629 | 0.067629 | 0.0 | 4.45 Comm | 0.035715 | 0.035715 | 0.035715 | 0.0 | 2.35 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.06 Other | | 0.09986 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5948 ave 5948 max 5948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 96912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96912 -379.10615 -379.10615 -8.3932075 -28.28694 -31.019218 34.126535 -379.10615 0 97000 -379.10618 -379.10618 -6.9956745 -6.6713559 -9.6889095 -4.6267581 -379.10618 0 97100 -379.10618 -379.10618 -2.7382323 0.17876854 0.25142966 -8.6448951 -379.10618 0 97200 -379.10618 -379.10618 2.0099661 0.82879777 0.38482424 4.8162764 -379.10618 0 97300 -379.10618 -379.10618 0.04501964 0.096646333 0.17131218 -0.13289959 -379.10618 0 97400 -379.10618 -379.10618 0.029090663 0.036095774 0.016562307 0.034613908 -379.10618 0 97500 -379.10618 -379.10618 0.014649521 0.018028727 0.024127229 0.001792607 -379.10618 0 97600 -379.10618 -379.10618 0.015413002 0.024954649 0.025541632 -0.0042572742 -379.10618 0 97700 -379.10618 -379.10618 0.0018164231 0.0043415581 -0.00056971063 0.0016774218 -379.10618 0 97800 -379.10618 -379.10618 2.1782064e-05 2.456775e-05 1.6472931e-05 2.430551e-05 -379.10618 0 97900 -379.10618 -379.10618 2.5785999e-08 1.0984304e-07 9.3828415e-08 -1.2631346e-07 -379.10618 0 98000 -379.10618 -379.10618 5.701695e-09 -7.2568888e-09 -2.0836415e-08 4.5198389e-08 -379.10618 0 98008 -379.10618 -379.10618 8.8108417e-09 1.2449785e-08 4.5680388e-09 9.4147012e-09 -379.10618 0 Loop time of 1.9064 on 1 procs for 1096 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.106145939 -379.106184857 -379.106184857 Force two-norm initial, final = 0.0484138 1.75457e-11 Force max component initial, final = 0.0298835 1.09021e-11 Final line search alpha, max atom move = 1 1.09021e-11 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.716 | 1.716 | 1.716 | 0.0 | 90.01 Neigh | 0.016972 | 0.016972 | 0.016972 | 0.0 | 0.89 Comm | 0.042217 | 0.042217 | 0.042217 | 0.0 | 2.21 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.01 Modify | 0.0011604 | 0.0011604 | 0.0011604 | 0.0 | 0.06 Other | | 0.1298 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 98008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98008 -379.12543 -379.12543 68.203004 300.79628 53.684761 -149.87203 -379.12543 0 98100 -379.12556 -379.12556 -8.5344385 0.088176335 -17.335484 -8.3560075 -379.12556 0 98200 -379.12557 -379.12557 -4.2448944 -3.3306982 -4.7565492 -4.6474359 -379.12557 0 98300 -379.12557 -379.12557 0.73465585 -1.5597261 -0.40251088 4.1662045 -379.12557 0 98400 -379.12557 -379.12557 -0.57410515 -0.13929888 -0.32315123 -1.2598654 -379.12557 0 98500 -379.12557 -379.12557 0.017609129 -0.0018718013 -0.0052194768 0.059918664 -379.12557 0 98600 -379.12557 -379.12557 4.6152622e-05 -0.00018843342 -0.00077692148 0.0011038128 -379.12557 0 98700 -379.12557 -379.12557 -1.6256414e-05 -2.0166826e-05 -3.0117978e-05 1.5155633e-06 -379.12557 0 98716 -379.12557 -379.12557 7.5146569e-08 -5.002252e-05 5.5097245e-05 -4.8492856e-06 -379.12557 0 Loop time of 1.25036 on 1 procs for 708 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.125425271 -379.125570034 -379.125570034 Force two-norm initial, final = 0.298556 6.56526e-08 Force max component initial, final = 0.263399 4.82483e-08 Final line search alpha, max atom move = 1 4.82483e-08 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1113 | 1.1113 | 1.1113 | 0.0 | 88.88 Neigh | 0.025935 | 0.025935 | 0.025935 | 0.0 | 2.07 Comm | 0.02834 | 0.02834 | 0.02834 | 0.0 | 2.27 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.06 Other | | 0.08387 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 Neighbor list builds = 36 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98716 -379.16588 -379.16588 92.860694 516.9129 118.44959 -356.78041 -379.16588 0 98800 -379.16648 -379.16648 -7.3070519 4.6115466 -8.1416489 -18.391053 -379.16648 0 98900 -379.1665 -379.1665 -4.6650917 -2.0220702 -5.6913929 -6.2818121 -379.1665 0 99000 -379.16651 -379.16651 -1.1060195 -0.99357053 0.61617833 -2.9406663 -379.16651 0 99100 -379.16651 -379.16651 0.54324026 0.11512097 0.41695148 1.0976483 -379.16651 0 99200 -379.16651 -379.16651 -0.12203109 -0.14312551 -0.098173475 -0.12479428 -379.16651 0 99300 -379.16651 -379.16651 0.1588024 0.21767661 0.11219549 0.14653511 -379.16651 0 99400 -379.16651 -379.16651 -0.002739678 0.00046958649 0.045594475 -0.054283096 -379.16651 0 99500 -379.16651 -379.16651 0.00067279149 0.002079025 -0.0008927595 0.00083210893 -379.16651 0 99600 -379.16651 -379.16651 0.001617197 0.0069913386 -0.0018880817 -0.00025166579 -379.16651 0 99700 -379.16651 -379.16651 0.00025195204 0.00015951721 6.9483436e-05 0.00052685548 -379.16651 0 99738 -379.16651 -379.16651 0.00039839886 0.00060765691 0.00038132818 0.00020621148 -379.16651 0 Loop time of 1.85009 on 1 procs for 1022 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.165882679 -379.166505961 -379.166505961 Force two-norm initial, final = 0.56106 6.5558e-07 Force max component initial, final = 0.452648 5.31923e-07 Final line search alpha, max atom move = 1 5.31923e-07 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6045 | 1.6045 | 1.6045 | 0.0 | 86.72 Neigh | 0.077929 | 0.077929 | 0.077929 | 0.0 | 4.21 Comm | 0.043713 | 0.043713 | 0.043713 | 0.0 | 2.36 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.01 Modify | 0.0011218 | 0.0011218 | 0.0011218 | 0.0 | 0.06 Other | | 0.1226 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 Neighbor list builds = 104 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99738 -379.22699 -379.22699 6.7216035 473.01254 145.84342 -598.69115 -379.22699 0 99800 -379.22879 -379.22879 -1.0774548 -7.6933406 11.116104 -6.6551279 -379.22879 0 99900 -379.22892 -379.22892 -4.8726472 -7.4465828 -12.706874 5.5355154 -379.22892 0 100000 -379.22892 -379.22892 -0.27448124 0.15381455 -1.5436876 0.56642934 -379.22892 0 100100 -379.22892 -379.22892 0.010846619 0.05333608 0.065581398 -0.086377621 -379.22892 0 100200 -379.22892 -379.22892 0.043201692 0.074361573 -0.037384682 0.092628184 -379.22892 0 100300 -379.22892 -379.22892 0.0022643615 -0.013079513 0.0021422838 0.017730314 -379.22892 0 100400 -379.22892 -379.22892 -0.00016362308 -0.00020713353 -0.00044097918 0.00015724348 -379.22892 0 100500 -379.22892 -379.22892 9.1435479e-08 3.662736e-07 6.2295131e-07 -7.1491847e-07 -379.22892 0 100524 -379.22892 -379.22892 3.3992047e-08 -1.0575895e-07 -3.274753e-08 2.4048263e-07 -379.22892 0 Loop time of 1.409 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 = -379.22699072 -379.228919478 -379.228919478 Force two-norm initial, final = 0.68463 8.19358e-10 Force max component initial, final = 0.524231 2.26421e-10 Final line search alpha, max atom move = 1 2.26421e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2253 | 1.2253 | 1.2253 | 0.0 | 86.96 Neigh | 0.057347 | 0.057347 | 0.057347 | 0.0 | 4.07 Comm | 0.032979 | 0.032979 | 0.032979 | 0.0 | 2.34 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.06 Other | | 0.09237 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 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 : 100524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100524 -379.31347 -379.31347 -186.80557 176.10862 126.88411 -863.40944 -379.31347 0 100600 -379.31783 -379.31783 26.216444 33.527043 40.159967 4.9623232 -379.31783 0 100700 -379.31799 -379.31799 -0.036103544 -5.672002 -3.759327 9.3230184 -379.31799 0 100800 -379.31799 -379.31799 -2.0044008 -1.3202013 1.1234478 -5.816449 -379.31799 0 100900 -379.31799 -379.31799 -0.07610073 -0.2525878 -0.28728478 0.3115704 -379.31799 0 101000 -379.31799 -379.31799 0.062722731 0.095809099 0.16874803 -0.07638894 -379.31799 0 101100 -379.31799 -379.31799 0.0018392549 0.0040612995 -0.0046760824 0.0061325475 -379.31799 0 101190 -379.31799 -379.31799 -7.3301032e-05 0.00015204614 2.2864806e-05 -0.00039481404 -379.31799 0 Loop time of 1.2258 on 1 procs for 666 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.313468025 -379.317992405 -379.317992405 Force two-norm initial, final = 0.791328 6.24107e-07 Force max component initial, final = 0.755851 3.45703e-07 Final line search alpha, max atom move = 1 3.45703e-07 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0361 | 1.0361 | 1.0361 | 0.0 | 84.53 Neigh | 0.080954 | 0.080954 | 0.080954 | 0.0 | 6.60 Comm | 0.029792 | 0.029792 | 0.029792 | 0.0 | 2.43 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.06 Other | | 0.07801 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 101190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101190 -379.43275 -379.43275 -304.80414 19.297443 70.292137 -1004.002 -379.43275 0 101200 -379.4371 -379.4371 -32.027536 -55.646837 -33.330329 -7.1054405 -379.4371 0 101300 -379.43898 -379.43898 1.2162376 0.76319177 3.2419493 -0.35642814 -379.43898 0 101400 -379.43901 -379.43901 2.0544209 1.381299 1.9735961 2.8083677 -379.43901 0 101500 -379.43901 -379.43901 -0.4911307 0.6293259 0.1465062 -2.2492242 -379.43901 0 101600 -379.43901 -379.43901 0.55741365 0.86634811 0.7333717 0.072521124 -379.43901 0 101700 -379.43901 -379.43901 -0.025392181 0.19390637 0.096151925 -0.36623483 -379.43901 0 101800 -379.43901 -379.43901 -0.41634871 -0.22012961 -0.21949235 -0.80942417 -379.43901 0 101900 -379.43901 -379.43901 0.0032186225 0.023673415 -0.015127404 0.0011098566 -379.43901 0 102000 -379.43901 -379.43901 -0.00012423628 0.0081839678 -0.022123036 0.013566359 -379.43901 0 102100 -379.43901 -379.43901 0.0014278044 0.0013989686 0.0013547762 0.0015296683 -379.43901 0 102200 -379.43901 -379.43901 8.6182509e-05 -0.00010966936 -0.00042502786 0.00079324474 -379.43901 0 102300 -379.43901 -379.43901 6.906133e-09 -3.2143637e-06 4.9488694e-06 -1.7137873e-06 -379.43901 0 102400 -379.43901 -379.43901 9.2046584e-09 9.6374979e-09 1.8375464e-08 -3.9898651e-10 -379.43901 0 102469 -379.43901 -379.43901 -1.0905292e-08 -5.1113384e-09 -9.9101462e-09 -1.7694393e-08 -379.43901 0 Loop time of 2.28972 on 1 procs for 1279 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.432751183 -379.439009368 -379.439009368 Force two-norm initial, final = 0.900565 1.8726e-11 Force max component initial, final = 0.878492 1.54844e-11 Final line search alpha, max atom move = 1 1.54844e-11 Iterations, force evaluations = 1279 2558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9994 | 1.9994 | 1.9994 | 0.0 | 87.32 Neigh | 0.082926 | 0.082926 | 0.082926 | 0.0 | 3.62 Comm | 0.05336 | 0.05336 | 0.05336 | 0.0 | 2.33 Output | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.01 Modify | 0.0013223 | 0.0013223 | 0.0013223 | 0.0 | 0.06 Other | | 0.1524 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35871 ave 35871 max 35871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35871 Ave neighs/atom = 309.233 Neighbor list builds = 120 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102469 -379.58311 -379.58311 -299.74744 61.742632 29.391908 -990.37686 -379.58311 0 102500 -379.58852 -379.58852 52.593011 34.016702 49.419506 74.342825 -379.58852 0 102600 -379.58919 -379.58919 1.9123421 1.8617055 3.5179134 0.35740748 -379.58919 0 102700 -379.58921 -379.58921 -1.3796371 -3.9824922 0.52723153 -0.68365051 -379.58921 0 102800 -379.58921 -379.58921 0.70428189 -1.8575225 -0.54084556 4.5112137 -379.58921 0 102900 -379.58921 -379.58921 0.10165233 0.065326896 0.21280811 0.026821994 -379.58921 0 103000 -379.58921 -379.58921 -0.0035602234 -0.058134286 0.0083060499 0.039147566 -379.58921 0 103100 -379.58921 -379.58921 -0.0063665449 0.027786681 0.0047552777 -0.051641594 -379.58921 0 103200 -379.58921 -379.58921 -0.012818085 -0.013064167 -0.0086976063 -0.016692482 -379.58921 0 103300 -379.58921 -379.58921 0.00012372236 0.00016006825 0.00013364146 7.7457356e-05 -379.58921 0 103400 -379.58921 -379.58921 2.5834216e-06 1.0207786e-06 4.4337816e-06 2.2957046e-06 -379.58921 0 103500 -379.58921 -379.58921 3.8055054e-08 4.6042133e-08 -1.2378705e-08 8.0501734e-08 -379.58921 0 103509 -379.58921 -379.58921 -2.2884617e-09 -1.0482873e-09 -2.7980881e-09 -3.0190096e-09 -379.58921 0 Loop time of 1.79227 on 1 procs for 1040 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.583105593 -379.589213569 -379.589213569 Force two-norm initial, final = 0.894794 5.28922e-12 Force max component initial, final = 0.866082 2.64042e-12 Final line search alpha, max atom move = 1 2.64042e-12 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5537 | 1.5537 | 1.5537 | 0.0 | 86.69 Neigh | 0.078892 | 0.078892 | 0.078892 | 0.0 | 4.40 Comm | 0.042434 | 0.042434 | 0.042434 | 0.0 | 2.37 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.02 Modify | 0.0011313 | 0.0011313 | 0.0011313 | 0.0 | 0.06 Other | | 0.1158 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35895 ave 35895 max 35895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35895 Ave neighs/atom = 309.44 Neighbor list builds = 118 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103509 -379.75456 -379.75456 -235.9851 193.78674 9.4854237 -911.22747 -379.75456 0 103600 -379.75989 -379.75989 16.072692 35.394811 25.424659 -12.601394 -379.75989 0 103700 -379.75993 -379.75993 -1.8299697 -3.6084179 -4.0972568 2.2157655 -379.75993 0 103800 -379.75994 -379.75994 0.20209203 0.2043938 0.18298383 0.21889848 -379.75994 0 103900 -379.75994 -379.75994 -7.5155043e-07 0.0042262097 -0.0052180291 0.00098956482 -379.75994 0 104000 -379.75994 -379.75994 -2.9429157e-06 -4.9262315e-06 1.4454783e-07 -4.0470633e-06 -379.75994 0 104100 -379.75994 -379.75994 9.6535854e-08 8.0386857e-08 8.810458e-08 1.2111612e-07 -379.75994 0 104200 -379.75994 -379.75994 -5.4508237e-09 1.6509539e-09 1.191092e-08 -2.9914345e-08 -379.75994 0 104242 -379.75994 -379.75994 -4.4057174e-09 -4.1545289e-09 7.364498e-10 -9.7990731e-09 -379.75994 0 Loop time of 1.31222 on 1 procs for 733 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.754558349 -379.759935836 -379.759935836 Force two-norm initial, final = 0.845966 9.74751e-12 Force max component initial, final = 0.796507 8.5667e-12 Final line search alpha, max atom move = 1 8.5667e-12 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0895 | 1.0895 | 1.0895 | 0.0 | 83.02 Neigh | 0.10712 | 0.10712 | 0.10712 | 0.0 | 8.16 Comm | 0.033203 | 0.033203 | 0.033203 | 0.0 | 2.53 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.05 Other | | 0.08158 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35915 ave 35915 max 35915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35915 Ave neighs/atom = 309.612 Neighbor list builds = 154 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104242 -379.93559 -379.93559 -169.13951 338.5196 2.1071965 -848.04532 -379.93559 0 104300 -379.94028 -379.94028 30.448934 33.541777 14.141691 43.663335 -379.94028 0 104400 -379.94033 -379.94033 2.8244003 4.2621606 1.9944959 2.2165444 -379.94033 0 104500 -379.94033 -379.94033 0.24954106 -0.18350515 -0.08603486 1.0181632 -379.94033 0 104600 -379.94033 -379.94033 -0.0018594882 -0.013891141 0.0081851702 0.0001275058 -379.94033 0 104695 -379.94033 -379.94033 -0.0011360746 0.0032839152 -0.0072531414 0.00056100234 -379.94033 0 Loop time of 0.799755 on 1 procs for 453 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.935592049 -379.94033124 -379.94033124 Force two-norm initial, final = 0.830244 7.00896e-06 Force max component initial, final = 0.741052 6.33749e-06 Final line search alpha, max atom move = 1 6.33749e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68108 | 0.68108 | 0.68108 | 0.0 | 85.16 Neigh | 0.047677 | 0.047677 | 0.047677 | 0.0 | 5.96 Comm | 0.019413 | 0.019413 | 0.019413 | 0.0 | 2.43 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.06 Other | | 0.05105 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 104695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104695 -380.11515 -380.11515 -133.40238 430.37313 30.791172 -861.37144 -380.11515 0 104700 -380.1182 -380.1182 -470.09864 -241.72547 -289.94105 -878.6294 -380.1182 0 104800 -380.11946 -380.11946 0.72572824 0.12069485 1.7514594 0.30503043 -380.11946 0 104900 -380.11946 -380.11946 -0.7224596 0.11828643 3.6685925 -5.9542578 -380.11946 0 105000 -380.11946 -380.11946 0.028675503 -0.037784874 0.0007489636 0.12306242 -380.11946 0 105100 -380.11946 -380.11946 0.0097709555 0.015984232 -0.039816481 0.053145116 -380.11946 0 105200 -380.11946 -380.11946 -0.00039296891 -0.0023175624 0.0032035675 -0.0020649118 -380.11946 0 105300 -380.11946 -380.11946 -0.00015586292 -4.8020315e-05 -0.00021450395 -0.00020506448 -380.11946 0 105400 -380.11946 -380.11946 5.4949371e-08 -3.9357765e-06 3.4916661e-06 6.0895845e-07 -380.11946 0 105500 -380.11946 -380.11946 -4.9352527e-09 -1.321465e-09 3.1222612e-09 -1.6606554e-08 -380.11946 0 105579 -380.11946 -380.11946 3.1553727e-09 2.8129143e-10 7.2665813e-09 1.9182455e-09 -380.11946 0 Loop time of 1.55851 on 1 procs for 884 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.11514519 -380.119464499 -380.119464499 Force two-norm initial, final = 0.869975 8.19593e-12 Force max component initial, final = 0.752547 6.34826e-12 Final line search alpha, max atom move = 1 6.34826e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3723 | 1.3723 | 1.3723 | 0.0 | 88.05 Neigh | 0.042675 | 0.042675 | 0.042675 | 0.0 | 2.74 Comm | 0.036159 | 0.036159 | 0.036159 | 0.0 | 2.32 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.06 Other | | 0.1063 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 105579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105579 -380.28377 -380.28377 -155.10638 387.92563 83.405428 -936.65021 -380.28377 0 105600 -380.28715 -380.28715 -105.84753 -80.440026 -324.84845 87.745872 -380.28715 0 105700 -380.28767 -380.28767 -2.6636327 0.32104773 -4.5279532 -3.7839927 -380.28767 0 105800 -380.28768 -380.28768 -0.21115836 1.6481505 -0.20095301 -2.0806726 -380.28768 0 105900 -380.28768 -380.28768 -0.50790492 -0.46767654 -0.56206007 -0.49397814 -380.28768 0 106000 -380.28768 -380.28768 0.0074597367 0.0037610449 0.0012993574 0.017318808 -380.28768 0 106099 -380.28768 -380.28768 -0.040344085 -0.068814663 -0.02301061 -0.029206982 -380.28768 0 Loop time of 0.958689 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 = -380.283772889 -380.287677273 -380.287677273 Force two-norm initial, final = 0.911382 6.98387e-05 Force max component initial, final = 0.818204 6.00823e-05 Final line search alpha, max atom move = 1 6.00823e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80068 | 0.80068 | 0.80068 | 0.0 | 83.52 Neigh | 0.07135 | 0.07135 | 0.07135 | 0.0 | 7.44 Comm | 0.024133 | 0.024133 | 0.024133 | 0.0 | 2.52 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.06 Other | | 0.06184 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 Neighbor list builds = 100 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106099 -380.43381 -380.43381 -223.75054 156.64005 107.57792 -935.4696 -380.43381 0 106100 -380.43401 -380.43401 231.52514 317.84399 293.05851 83.672923 -380.43401 0 106200 -380.43677 -380.43677 -3.3826933 -11.80724 2.5082029 -0.84904342 -380.43677 0 106300 -380.43679 -380.43679 0.58700206 1.1394179 0.76547624 -0.14388801 -380.43679 0 106400 -380.43679 -380.43679 0.0037980637 0.0083265393 -0.040888756 0.043956408 -380.43679 0 106500 -380.43679 -380.43679 0.0034067781 0.0034644999 0.0064486165 0.00030721792 -380.43679 0 106600 -380.43679 -380.43679 0.00019951715 -8.0913148e-05 0.00050659656 0.00017286802 -380.43679 0 106616 -380.43679 -380.43679 2.672117e-05 0.00010529486 4.4602783e-05 -6.9734135e-05 -380.43679 0 Loop time of 0.940732 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 = -380.43380872 -380.436788658 -380.436788658 Force two-norm initial, final = 0.851538 2.47563e-07 Force max component initial, final = 0.817073 9.19335e-08 Final line search alpha, max atom move = 1 9.19335e-08 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80397 | 0.80397 | 0.80397 | 0.0 | 85.46 Neigh | 0.05187 | 0.05187 | 0.05187 | 0.0 | 5.51 Comm | 0.022675 | 0.022675 | 0.022675 | 0.0 | 2.41 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.06 Other | | 0.06151 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 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 : 106616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106616 -380.55843 -380.55843 -293.39684 -168.67176 110.22956 -821.74831 -380.55843 0 106700 -380.56029 -380.56029 -11.027496 -12.668516 8.3164393 -28.730411 -380.56029 0 106800 -380.56035 -380.56035 6.7091869 3.876679 1.4814794 14.769402 -380.56035 0 106900 -380.56036 -380.56036 -1.12181 -1.079766 -3.6042453 1.3185812 -380.56036 0 107000 -380.56036 -380.56036 -0.099355177 -0.40127207 -0.26578192 0.36898845 -380.56036 0 107100 -380.56036 -380.56036 0.038500188 0.075339172 0.017052623 0.02310877 -380.56036 0 107160 -380.56036 -380.56036 0.0078843647 0.010250936 0.0067660213 0.0066361365 -380.56036 0 Loop time of 1.08518 on 1 procs for 544 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.55842685 -380.560356701 -380.560356701 Force two-norm initial, final = 0.751295 1.38787e-05 Force max component initial, final = 0.717639 8.9504e-06 Final line search alpha, max atom move = 1 8.9504e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83019 | 0.83019 | 0.83019 | 0.0 | 76.50 Neigh | 0.15857 | 0.15857 | 0.15857 | 0.0 | 14.61 Comm | 0.030626 | 0.030626 | 0.030626 | 0.0 | 2.82 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.06 Other | | 0.06502 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36030 ave 36030 max 36030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36030 Ave neighs/atom = 310.603 Neighbor list builds = 231 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107160 -380.65393 -380.65393 -337.76062 -469.64537 117.3226 -660.95908 -380.65393 0 107200 -380.65499 -380.65499 -115.47261 -82.151455 -123.46171 -140.80468 -380.65499 0 107300 -380.65509 -380.65509 16.777698 17.073396 21.055656 12.204043 -380.65509 0 107400 -380.6551 -380.6551 -1.8267924 -2.7398129 -2.8125972 0.072032992 -380.6551 0 107500 -380.6551 -380.6551 2.073686 1.817427 2.4795845 1.9240465 -380.6551 0 107600 -380.6551 -380.6551 0.014912393 0.018171255 0.066811064 -0.04024514 -380.6551 0 107700 -380.6551 -380.6551 0.0012673727 0.00334248 0.0022864566 -0.0018268185 -380.6551 0 107800 -380.6551 -380.6551 0.0001276431 -0.0002835833 0.0012967544 -0.00063024182 -380.6551 0 107900 -380.6551 -380.6551 4.870377e-07 5.1809152e-06 -2.3441667e-06 -1.3756354e-06 -380.6551 0 107933 -380.6551 -380.6551 5.9069034e-08 1.1305948e-07 -1.8199267e-08 8.2346888e-08 -380.6551 0 Loop time of 1.45034 on 1 procs for 773 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.653925347 -380.655098107 -380.655098107 Force two-norm initial, final = 0.722325 1.4548e-10 Force max component initial, final = 0.577111 9.87141e-11 Final line search alpha, max atom move = 1 9.87141e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1747 | 1.1747 | 1.1747 | 0.0 | 80.99 Neigh | 0.14651 | 0.14651 | 0.14651 | 0.0 | 10.10 Comm | 0.037971 | 0.037971 | 0.037971 | 0.0 | 2.62 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.05 Other | | 0.09025 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 216 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107933 -380.71978 -380.71978 -314.22961 -638.97618 172.25376 -475.9664 -380.71978 0 108000 -380.72043 -380.72043 26.786441 18.220189 6.4322985 55.706835 -380.72043 0 108100 -380.72044 -380.72044 -1.2045518 -2.042405 0.87850989 -2.4497604 -380.72044 0 108200 -380.72044 -380.72044 -4.754237 -5.8021068 -4.0383085 -4.4222958 -380.72044 0 108300 -380.72044 -380.72044 -0.069698619 -0.055627436 -0.076598983 -0.076869438 -380.72044 0 108400 -380.72044 -380.72044 0.039909524 0.022057005 0.028493557 0.069178009 -380.72044 0 108500 -380.72044 -380.72044 -0.0035645752 0.0033060335 -0.0068019891 -0.0071977701 -380.72044 0 108600 -380.72044 -380.72044 3.05742e-08 -1.7039652e-05 5.6043902e-06 1.1526985e-05 -380.72044 0 108700 -380.72044 -380.72044 1.5330538e-08 -1.2490785e-08 7.9243219e-08 -2.076082e-08 -380.72044 0 108705 -380.72044 -380.72044 5.6262935e-08 -3.3970245e-08 2.0249744e-07 2.6160958e-10 -380.72044 0 Loop time of 1.33136 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 = -380.719784681 -380.720444703 -380.720444703 Force two-norm initial, final = 0.714664 1.80816e-10 Force max component initial, final = 0.557791 1.7668e-10 Final line search alpha, max atom move = 1 1.7668e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1729 | 1.1729 | 1.1729 | 0.0 | 88.10 Neigh | 0.036853 | 0.036853 | 0.036853 | 0.0 | 2.77 Comm | 0.030943 | 0.030943 | 0.030943 | 0.0 | 2.32 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.06 Other | | 0.08967 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 108705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108705 -380.75733 -380.75733 -233.97651 -675.22336 257.23252 -283.93868 -380.75733 0 108800 -380.75768 -380.75768 -7.8238031 -31.442684 8.1919321 -0.22065725 -380.75768 0 108900 -380.75769 -380.75769 -0.88544581 0.082013969 -1.2636597 -1.4746917 -380.75769 0 109000 -380.75769 -380.75769 -0.050396789 -0.076419438 0.66401552 -0.73878644 -380.75769 0 109100 -380.75769 -380.75769 0.022469311 -0.0098701521 -0.062292342 0.13957043 -380.75769 0 109200 -380.75769 -380.75769 0.0015115518 -0.0083457105 0.00046973469 0.012410631 -380.75769 0 109300 -380.75769 -380.75769 -0.0008544954 0.0013430615 -0.001822104 -0.0020844437 -380.75769 0 109400 -380.75769 -380.75769 -4.260787e-05 -5.908097e-05 -5.445262e-05 -1.4290021e-05 -380.75769 0 109500 -380.75769 -380.75769 1.4675998e-07 7.4545858e-07 -9.097993e-07 6.0462067e-07 -380.75769 0 109514 -380.75769 -380.75769 -3.0846285e-07 -3.4910058e-07 -4.7037276e-08 -5.2925068e-07 -380.75769 0 Loop time of 1.39502 on 1 procs for 809 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.757331394 -380.757686438 -380.757686438 Force two-norm initial, final = 0.67863 5.55701e-10 Force max component initial, final = 0.589305 4.61867e-10 Final line search alpha, max atom move = 1 4.61867e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2316 | 1.2316 | 1.2316 | 0.0 | 88.29 Neigh | 0.035816 | 0.035816 | 0.035816 | 0.0 | 2.57 Comm | 0.032477 | 0.032477 | 0.032477 | 0.0 | 2.33 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.07 Other | | 0.09401 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 109514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109514 -380.76842 -380.76842 -89.027666 -542.67838 357.89718 -82.301802 -380.76842 0 109600 -380.7686 -380.7686 0.28936314 5.46291 0.68002845 -5.2748491 -380.7686 0 109700 -380.7686 -380.7686 1.3354178 -1.3776255 3.0320991 2.3517797 -380.7686 0 109800 -380.7686 -380.7686 1.5751293 0.68983425 1.2935394 2.7420142 -380.7686 0 109900 -380.7686 -380.7686 -0.42365035 -1.0896388 1.0986424 -1.2799547 -380.7686 0 110000 -380.7686 -380.7686 -0.0072904339 -0.0041332174 0.018156827 -0.035894911 -380.7686 0 110100 -380.7686 -380.7686 -9.7951328e-06 -7.3135734e-05 9.918652e-05 -5.5436184e-05 -380.7686 0 110200 -380.7686 -380.7686 -1.3399726e-07 1.0785002e-07 -2.0135471e-07 -3.0848709e-07 -380.7686 0 110279 -380.7686 -380.7686 6.9177972e-10 -8.4746874e-09 -2.2759546e-09 1.2825981e-08 -380.7686 0 Loop time of 1.29118 on 1 procs for 765 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.76842459 -380.7686022 -380.7686022 Force two-norm initial, final = 0.572004 1.9311e-11 Force max component initial, final = 0.473546 1.11915e-11 Final line search alpha, max atom move = 1 1.11915e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.161 | 1.161 | 1.161 | 0.0 | 89.92 Neigh | 0.012216 | 0.012216 | 0.012216 | 0.0 | 0.95 Comm | 0.028871 | 0.028871 | 0.028871 | 0.0 | 2.24 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.06 Other | | 0.0881 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 16 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110279 -380.74749 -380.74749 148.30484 87.087286 194.71604 163.11118 -380.74749 0 110300 -380.74754 -380.74754 35.32022 40.953119 14.525018 50.482522 -380.74754 0 110400 -380.74755 -380.74755 -0.29457135 -1.4980171 -0.41454589 1.0288489 -380.74755 0 110500 -380.74755 -380.74755 0.26702556 -0.56594156 -0.20571866 1.5727369 -380.74755 0 110600 -380.74755 -380.74755 0.46233658 0.53688831 0.74360965 0.10651178 -380.74755 0 110673 -380.74755 -380.74755 -0.18190305 -0.12733375 -0.19870393 -0.21967146 -380.74755 0 Loop time of 0.684532 on 1 procs for 394 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.747492743 -380.747553719 -380.747553719 Force two-norm initial, final = 0.235144 0.00028838 Force max component initial, final = 0.1699 0.000191687 Final line search alpha, max atom move = 1 0.000191687 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60942 | 0.60942 | 0.60942 | 0.0 | 89.03 Neigh | 0.01242 | 0.01242 | 0.01242 | 0.0 | 1.81 Comm | 0.015397 | 0.015397 | 0.015397 | 0.0 | 2.25 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.06 Other | | 0.04681 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 110673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110673 -380.73183 -380.73183 73.454479 -317.28344 417.85608 119.7908 -380.73183 0 110700 -380.73196 -380.73196 -0.16634925 0.96410005 4.4981024 -5.9612501 -380.73196 0 110800 -380.73197 -380.73197 2.5036951 1.9335796 3.4872701 2.0902357 -380.73197 0 110900 -380.73197 -380.73197 -2.4778496 -1.841223 -2.6045265 -2.9877995 -380.73197 0 111000 -380.73197 -380.73197 -0.24445283 -0.54274847 -0.72173471 0.5311247 -380.73197 0 111100 -380.73197 -380.73197 -0.013522183 0.036863912 -0.068184648 -0.0092458117 -380.73197 0 111200 -380.73197 -380.73197 0.0001637828 -0.00019310118 0.00046560614 0.00021884345 -380.73197 0 111300 -380.73197 -380.73197 1.409608e-06 3.1462507e-06 -7.7642678e-06 8.8468411e-06 -380.73197 0 111400 -380.73197 -380.73197 -4.1476479e-07 -5.6544547e-07 -8.5399414e-07 1.7514523e-07 -380.73197 0 111404 -380.73197 -380.73197 2.1876713e-07 5.5326752e-07 -1.7474855e-07 2.777824e-07 -380.73197 0 Loop time of 1.27373 on 1 procs for 731 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.731830508 -380.731968012 -380.731968012 Force two-norm initial, final = 0.469961 5.65132e-10 Force max component initial, final = 0.364639 4.82967e-10 Final line search alpha, max atom move = 1 4.82967e-10 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.142 | 1.142 | 1.142 | 0.0 | 89.66 Neigh | 0.014053 | 0.014053 | 0.014053 | 0.0 | 1.10 Comm | 0.028485 | 0.028485 | 0.028485 | 0.0 | 2.24 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.01 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.06 Other | | 0.08816 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 111404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111404 -380.69323 -380.69323 228.52507 -81.241411 476.8591 289.95752 -380.69323 0 111500 -380.69348 -380.69348 4.650704 8.3533453 3.7448231 1.8539434 -380.69348 0 111600 -380.69349 -380.69349 4.3574133 4.1654451 0.5198326 8.3869621 -380.69349 0 111700 -380.69349 -380.69349 0.39098689 0.066036241 1.5052909 -0.39836651 -380.69349 0 111800 -380.69349 -380.69349 0.30172525 0.40374298 0.35555977 0.145873 -380.69349 0 111900 -380.69349 -380.69349 -0.018829015 0.0053687269 -0.083275752 0.021419978 -380.69349 0 112000 -380.69349 -380.69349 0.00014900113 -0.00030936463 0.00033618107 0.00042018696 -380.69349 0 112100 -380.69349 -380.69349 9.3775666e-06 -0.00013737214 -0.00031416139 0.00047966624 -380.69349 0 112200 -380.69349 -380.69349 -7.919535e-09 -7.5909238e-09 -1.6229545e-08 6.1864271e-11 -380.69349 0 112300 -380.69349 -380.69349 1.444252e-08 1.3952522e-08 1.1632435e-08 1.7742603e-08 -380.69349 0 112343 -380.69349 -380.69349 -2.0625504e-08 -1.6878209e-08 -2.328207e-08 -2.1716231e-08 -380.69349 0 Loop time of 1.62627 on 1 procs for 939 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.693231535 -380.693488325 -380.693488325 Force two-norm initial, final = 0.49386 3.2058e-11 Force max component initial, final = 0.41615 2.03161e-11 Final line search alpha, max atom move = 1 2.03161e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4529 | 1.4529 | 1.4529 | 0.0 | 89.34 Neigh | 0.024193 | 0.024193 | 0.024193 | 0.0 | 1.49 Comm | 0.036723 | 0.036723 | 0.036723 | 0.0 | 2.26 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.0010157 | 0.0010157 | 0.0010157 | 0.0 | 0.06 Other | | 0.1112 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 112343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112343 -380.63661 -380.63661 346.69616 83.205918 494.05034 462.83222 -380.63661 0 112400 -380.63723 -380.63723 -2.5324232 -38.162482 13.025005 17.540207 -380.63723 0 112500 -380.63725 -380.63725 0.7333791 -0.73039746 1.0614317 1.8691031 -380.63725 0 112600 -380.63725 -380.63725 0.13401137 0.25320179 0.70447849 -0.55564618 -380.63725 0 112700 -380.63726 -380.63726 -1.3317321 -1.9445685 -0.81676063 -1.2338672 -380.63726 0 112746 -380.63726 -380.63726 -0.045618332 -0.052290304 -0.04411364 -0.040451053 -380.63726 0 Loop time of 0.698482 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 = -380.636613515 -380.637255077 -380.637255077 Force two-norm initial, final = 0.600256 7.76088e-05 Force max component initial, final = 0.431219 4.56556e-05 Final line search alpha, max atom move = 1 4.56556e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60384 | 0.60384 | 0.60384 | 0.0 | 86.45 Neigh | 0.03252 | 0.03252 | 0.03252 | 0.0 | 4.66 Comm | 0.016516 | 0.016516 | 0.016516 | 0.0 | 2.36 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.06 Other | | 0.04509 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36074 ave 36074 max 36074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36074 Ave neighs/atom = 310.983 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 : 112746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112746 -380.57105 -380.57105 363.45945 43.637107 450.78168 595.95955 -380.57105 0 112800 -380.57226 -380.57226 9.5518327 8.367424 8.9879103 11.300164 -380.57226 0 112900 -380.57229 -380.57229 -0.57993521 1.0150932 -0.54306794 -2.2118308 -380.57229 0 113000 -380.57229 -380.57229 0.14706001 0.94781375 -0.039900342 -0.46673336 -380.57229 0 113100 -380.57229 -380.57229 0.97282105 1.6086357 0.62978805 0.68003941 -380.57229 0 113200 -380.57229 -380.57229 0.20472913 0.62769286 -0.3725543 0.35904884 -380.57229 0 113300 -380.57229 -380.57229 0.011187736 -0.0017406687 0.021622456 0.013681421 -380.57229 0 113400 -380.57229 -380.57229 0.0010981615 0.0020544576 8.8598175e-05 0.0011514287 -380.57229 0 113500 -380.57229 -380.57229 -0.0011957358 -0.0013743434 -0.0010412243 -0.0011716397 -380.57229 0 113600 -380.57229 -380.57229 -1.3914476e-05 -1.3013673e-05 -1.9479911e-05 -9.2498441e-06 -380.57229 0 113700 -380.57229 -380.57229 -3.0172857e-09 -1.003738e-08 1.3355143e-10 8.5197127e-10 -380.57229 0 113750 -380.57229 -380.57229 4.5271199e-09 1.4259354e-09 2.8528672e-09 9.3025571e-09 -380.57229 0 Loop time of 1.73308 on 1 procs for 1004 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.571051296 -380.572286925 -380.572286925 Force two-norm initial, final = 0.662899 1.05952e-11 Force max component initial, final = 0.520292 8.12167e-12 Final line search alpha, max atom move = 1 8.12167e-12 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.542 | 1.542 | 1.542 | 0.0 | 88.97 Neigh | 0.033675 | 0.033675 | 0.033675 | 0.0 | 1.94 Comm | 0.039182 | 0.039182 | 0.039182 | 0.0 | 2.26 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.0010715 | 0.0010715 | 0.0010715 | 0.0 | 0.06 Other | | 0.1169 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36038 ave 36038 max 36038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36038 Ave neighs/atom = 310.672 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 : 113750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113750 -380.50483 -380.50483 219.00153 -265.4377 353.29828 569.14401 -380.50483 0 113800 -380.50601 -380.50601 15.682122 -59.065992 66.89338 39.218978 -380.50601 0 113900 -380.50608 -380.50608 1.560778 1.5444833 1.3911279 1.7467228 -380.50608 0 114000 -380.50608 -380.50608 0.53033668 0.77380989 0.68333536 0.1338648 -380.50608 0 114100 -380.50608 -380.50608 0.1745226 -0.043088292 0.47539778 0.091258303 -380.50608 0 114200 -380.50608 -380.50608 -0.015212906 -0.018031878 -0.014936957 -0.012669884 -380.50608 0 114300 -380.50608 -380.50608 -0.00046905325 -0.00040294829 -0.00049616228 -0.00050804918 -380.50608 0 114400 -380.50608 -380.50608 -2.4670689e-05 1.555523e-05 -0.0001035942 1.4026901e-05 -380.50608 0 114481 -380.50608 -380.50608 1.9049608e-06 2.2793926e-06 1.5981528e-06 1.8373369e-06 -380.50608 0 Loop time of 1.31361 on 1 procs for 731 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.50482707 -380.506077699 -380.506077699 Force two-norm initial, final = 0.638494 3.00234e-09 Force max component initial, final = 0.497009 1.99133e-09 Final line search alpha, max atom move = 1 1.99133e-09 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1397 | 1.1397 | 1.1397 | 0.0 | 86.76 Neigh | 0.055606 | 0.055606 | 0.055606 | 0.0 | 4.23 Comm | 0.031084 | 0.031084 | 0.031084 | 0.0 | 2.37 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.06 Other | | 0.08633 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36034 ave 36034 max 36034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36034 Ave neighs/atom = 310.638 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 : 114481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114481 -380.44293 -380.44293 69.514789 -502.04816 251.45537 459.13715 -380.44293 0 114500 -380.4437 -380.4437 43.710428 34.289673 68.713257 28.128354 -380.4437 0 114600 -380.44382 -380.44382 0.34579619 8.9085583 1.2248239 -9.0959936 -380.44382 0 114700 -380.44382 -380.44382 -0.93235558 -0.95337834 -1.5041257 -0.33956272 -380.44382 0 114800 -380.44382 -380.44382 -0.039160833 0.057238062 -0.13858277 -0.036137793 -380.44382 0 114900 -380.44382 -380.44382 0.00043023353 0.0022829655 -0.0020539934 0.0010617285 -380.44382 0 115000 -380.44382 -380.44382 2.8423476e-06 1.1161862e-05 1.9038805e-05 -2.1673624e-05 -380.44382 0 115100 -380.44382 -380.44382 1.2297943e-07 -1.735441e-07 1.2684906e-07 4.1563334e-07 -380.44382 0 115200 -380.44382 -380.44382 1.0913431e-08 -5.6798563e-10 1.4719751e-08 1.8588528e-08 -380.44382 0 115257 -380.44382 -380.44382 2.7362978e-09 3.3459388e-09 5.2127868e-09 -3.498323e-10 -380.44382 0 Loop time of 1.36997 on 1 procs for 776 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.442929487 -380.443816546 -380.443816546 Force two-norm initial, final = 0.639056 5.6863e-12 Force max component initial, final = 0.438491 4.55254e-12 Final line search alpha, max atom move = 1 4.55254e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1982 | 1.1982 | 1.1982 | 0.0 | 87.46 Neigh | 0.04896 | 0.04896 | 0.04896 | 0.0 | 3.57 Comm | 0.031744 | 0.031744 | 0.031744 | 0.0 | 2.32 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.06 Other | | 0.09007 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 115257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115257 -380.39313 -380.39313 20.417713 -445.4889 160.37947 346.36257 -380.39313 0 115300 -380.39362 -380.39362 -1.0690048 -5.351442 4.6031707 -2.458743 -380.39362 0 115400 -380.39364 -380.39364 2.0904077 1.9891886 1.9405641 2.3414706 -380.39364 0 115500 -380.39364 -380.39364 1.3039026 2.3806132 2.2561016 -0.72500712 -380.39364 0 115600 -380.39364 -380.39364 -0.7339559 -0.92559366 -0.92505063 -0.3512234 -380.39364 0 115700 -380.39364 -380.39364 0.00014251076 -0.0020236267 -0.00099280793 0.0034439669 -380.39364 0 115800 -380.39364 -380.39364 -5.4359186e-05 -8.5102425e-05 -0.00029613287 0.00021815774 -380.39364 0 115900 -380.39364 -380.39364 2.5728827e-07 -1.8535325e-05 7.9133747e-06 1.1393815e-05 -380.39364 0 116000 -380.39364 -380.39364 8.4957124e-09 -2.247757e-08 1.3850552e-08 3.4114156e-08 -380.39364 0 116056 -380.39364 -380.39364 1.0329471e-08 5.321265e-08 -1.8733335e-08 -3.4909021e-09 -380.39364 0 Loop time of 1.42127 on 1 procs for 799 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.393127282 -380.393643124 -380.393643124 Force two-norm initial, final = 0.515936 4.95529e-11 Force max component initial, final = 0.389122 4.64949e-11 Final line search alpha, max atom move = 1 4.64949e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2552 | 1.2552 | 1.2552 | 0.0 | 88.32 Neigh | 0.036399 | 0.036399 | 0.036399 | 0.0 | 2.56 Comm | 0.032527 | 0.032527 | 0.032527 | 0.0 | 2.29 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.06 Other | | 0.09612 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 Neighbor list builds = 46 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116056 -380.3643 -380.3643 6.8446436 -245.06855 64.047733 201.55475 -380.3643 0 116100 -380.36445 -380.36445 0.83820822 6.2972527 4.3244238 -8.1070518 -380.36445 0 116200 -380.36446 -380.36446 1.4037195 5.4486606 5.1218955 -6.3593975 -380.36446 0 116300 -380.36447 -380.36447 -0.014629113 0.88872296 -0.73145992 -0.20115038 -380.36447 0 116400 -380.36447 -380.36447 -0.027374745 -0.10362285 -0.038421775 0.059920392 -380.36447 0 116500 -380.36447 -380.36447 0.0042588816 -0.0052525709 0.00056487956 0.017464336 -380.36447 0 116600 -380.36447 -380.36447 -0.00025617289 -2.5615095e-05 1.8741874e-05 -0.00076164546 -380.36447 0 116700 -380.36447 -380.36447 3.326024e-06 3.655877e-06 2.2480669e-06 4.0741282e-06 -380.36447 0 116774 -380.36447 -380.36447 -4.6701302e-08 6.6165321e-07 8.5260754e-07 -1.6543647e-06 -380.36447 0 Loop time of 1.31299 on 1 procs for 718 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.364297454 -380.364466766 -380.364466766 Force two-norm initial, final = 0.284571 1.7513e-09 Force max component initial, final = 0.21407 1.44495e-09 Final line search alpha, max atom move = 1 1.44495e-09 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1317 | 1.1317 | 1.1317 | 0.0 | 86.19 Neigh | 0.063621 | 0.063621 | 0.063621 | 0.0 | 4.85 Comm | 0.031182 | 0.031182 | 0.031182 | 0.0 | 2.37 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.06 Other | | 0.08555 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 87 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 : 116774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116774 -380.36133 -380.36133 -15.187976 -11.749638 -41.314042 7.499752 -380.36133 0 116800 -380.36136 -380.36136 22.774802 25.83337 19.328187 23.162851 -380.36136 0 116900 -380.36136 -380.36136 -1.9815008 -1.0411383 -2.2872581 -2.616106 -380.36136 0 117000 -380.36136 -380.36136 -0.10629844 -0.13010535 -0.0014979718 -0.18729201 -380.36136 0 117100 -380.36136 -380.36136 -0.02232153 -0.052764132 -0.040165522 0.025965063 -380.36136 0 117200 -380.36136 -380.36136 -0.0027573204 -0.00053472902 -0.0049079417 -0.0028292904 -380.36136 0 117300 -380.36136 -380.36136 -9.1542319e-06 -0.00011671241 -2.0817173e-05 0.00011006688 -380.36136 0 117400 -380.36136 -380.36136 -4.0308924e-06 -5.9179778e-06 -1.1926755e-06 -4.982024e-06 -380.36136 0 117500 -380.36136 -380.36136 -1.0987483e-09 5.597627e-09 -2.4325542e-09 -6.4613176e-09 -380.36136 0 117517 -380.36136 -380.36136 4.4369483e-08 8.013486e-08 1.2800519e-08 4.017307e-08 -380.36136 0 Loop time of 1.27906 on 1 procs for 743 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.361331118 -380.361363737 -380.361363737 Force two-norm initial, final = 0.0413791 8.0683e-11 Force max component initial, final = 0.0360891 6.99996e-11 Final line search alpha, max atom move = 1 6.99996e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.152 | 1.152 | 1.152 | 0.0 | 90.07 Neigh | 0.01217 | 0.01217 | 0.01217 | 0.0 | 0.95 Comm | 0.028139 | 0.028139 | 0.028139 | 0.0 | 2.20 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.06 Other | | 0.08576 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 117517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117517 -380.3836 -380.3836 -53.656806 207.34996 -149.4193 -218.90107 -380.3836 0 117600 -380.38385 -380.38385 10.751601 11.077285 18.504448 2.6730695 -380.38385 0 117700 -380.38386 -380.38386 10.070905 8.1979744 7.8294744 14.185265 -380.38386 0 117800 -380.38386 -380.38386 1.7498806 0.43320377 0.044909298 4.7715287 -380.38386 0 117900 -380.38386 -380.38386 0.30480967 -0.80423662 0.78013744 0.9385282 -380.38386 0 118000 -380.38386 -380.38386 -0.064645484 0.02715981 -0.073202097 -0.14789416 -380.38386 0 118100 -380.38386 -380.38386 -0.015947192 0.011386321 -0.031078174 -0.028149722 -380.38386 0 118200 -380.38386 -380.38386 -6.181756e-05 6.3684569e-05 -0.00024639216 -2.7450858e-06 -380.38386 0 118300 -380.38386 -380.38386 6.1022662e-09 -4.9537634e-10 1.7714473e-08 1.0877016e-09 -380.38386 0 118400 -380.38386 -380.38386 2.29274e-08 8.089006e-10 3.90001e-08 2.89732e-08 -380.38386 0 118440 -380.38386 -380.38386 2.5530502e-08 6.1479951e-08 3.0411584e-08 -1.5300029e-08 -380.38386 0 Loop time of 1.69273 on 1 procs for 923 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.383599232 -380.383864654 -380.383864654 Force two-norm initial, final = 0.297734 6.27156e-11 Force max component initial, final = 0.191214 5.36934e-11 Final line search alpha, max atom move = 1 5.36934e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.446 | 1.446 | 1.446 | 0.0 | 85.43 Neigh | 0.095779 | 0.095779 | 0.095779 | 0.0 | 5.66 Comm | 0.040498 | 0.040498 | 0.040498 | 0.0 | 2.39 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.06 Other | | 0.1092 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 128 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118440 -380.42586 -380.42586 -112.85636 350.403 -254.14113 -434.83096 -380.42586 0 118500 -380.42661 -380.42661 -2.5381549 -3.1320701 -1.2475679 -3.2348268 -380.42661 0 118600 -380.42664 -380.42664 -0.35340124 -0.92660853 0.81941017 -0.95300536 -380.42664 0 118700 -380.42664 -380.42664 -0.37526789 -0.21051311 -0.04166612 -0.87362443 -380.42664 0 118800 -380.42664 -380.42664 0.026801885 -0.13092506 0.12670977 0.084620942 -380.42664 0 118900 -380.42664 -380.42664 0.0053612187 0.0066340571 0.0052291988 0.0042204 -380.42664 0 119000 -380.42664 -380.42664 0.00080901226 0.0012140282 -0.00023563042 0.0014486389 -380.42664 0 119100 -380.42664 -380.42664 6.5420939e-07 -3.8422076e-06 4.4702993e-06 1.3345364e-06 -380.42664 0 119170 -380.42664 -380.42664 9.7844041e-08 -2.9762535e-08 -8.2460587e-08 4.0575524e-07 -380.42664 0 Loop time of 1.30165 on 1 procs for 730 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.425863602 -380.426638636 -380.426638636 Force two-norm initial, final = 0.541846 6.0291e-10 Force max component initial, final = 0.379811 3.5446e-10 Final line search alpha, max atom move = 1 3.5446e-10 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1446 | 1.1446 | 1.1446 | 0.0 | 87.93 Neigh | 0.041566 | 0.041566 | 0.041566 | 0.0 | 3.19 Comm | 0.029917 | 0.029917 | 0.029917 | 0.0 | 2.30 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.06 Other | | 0.08468 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 119170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119170 -380.48129 -380.48129 -238.84887 266.84814 -362.55833 -620.83641 -380.48129 0 119200 -380.48253 -380.48253 -21.615303 -31.677195 -9.3755089 -23.793204 -380.48253 0 119300 -380.48266 -380.48266 1.09082 -0.20718544 -0.60113666 4.0807819 -380.48266 0 119400 -380.48267 -380.48267 -0.043584821 0.114849 -0.11899265 -0.12661081 -380.48267 0 119500 -380.48267 -380.48267 0.0086308125 0.022506198 -0.0051793179 0.0085655579 -380.48267 0 119600 -380.48267 -380.48267 -4.5203411e-05 -9.0900747e-05 8.1206537e-05 -0.00012591602 -380.48267 0 119700 -380.48267 -380.48267 -6.5852282e-07 5.3805003e-06 -5.7507329e-06 -1.6053359e-06 -380.48267 0 119773 -380.48267 -380.48267 3.1958308e-09 -6.5080122e-09 1.1904791e-08 4.1907135e-09 -380.48267 0 Loop time of 1.08674 on 1 procs for 603 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.481293741 -380.482666875 -380.482666875 Force two-norm initial, final = 0.678954 2.20231e-11 Force max component initial, final = 0.542222 1.03967e-11 Final line search alpha, max atom move = 1 1.03967e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94332 | 0.94332 | 0.94332 | 0.0 | 86.80 Neigh | 0.047472 | 0.047472 | 0.047472 | 0.0 | 4.37 Comm | 0.025071 | 0.025071 | 0.025071 | 0.0 | 2.31 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.06 Other | | 0.07012 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119773 -380.54467 -380.54467 -392.94349 15.1318 -474.92043 -719.04183 -380.54467 0 119800 -380.54612 -380.54612 -3.1063743 31.124269 -57.023764 16.580372 -380.54612 0 119900 -380.54629 -380.54629 1.0990507 -1.0454693 1.508403 2.8342183 -380.54629 0 120000 -380.54629 -380.54629 -0.061335434 -0.082337014 -0.026086884 -0.075582403 -380.54629 0 120100 -380.54629 -380.54629 0.0047713174 0.0038253916 0.0099805246 0.00050803598 -380.54629 0 120200 -380.54629 -380.54629 -4.8344602e-05 -0.0004640291 6.2763486e-05 0.00025623181 -380.54629 0 120300 -380.54629 -380.54629 -3.53033e-07 -2.1086361e-06 1.6639087e-06 -6.1437166e-07 -380.54629 0 120400 -380.54629 -380.54629 1.4924223e-09 2.02271e-09 -2.7867972e-09 5.241354e-09 -380.54629 0 120450 -380.54629 -380.54629 8.1082379e-10 -1.8140197e-09 -1.2973993e-09 5.5438904e-09 -380.54629 0 Loop time of 1.20638 on 1 procs for 677 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.544667192 -380.54629084 -380.54629084 Force two-norm initial, final = 0.76349 5.37511e-12 Force max component initial, final = 0.627873 4.84094e-12 Final line search alpha, max atom move = 1 4.84094e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0677 | 1.0677 | 1.0677 | 0.0 | 88.51 Neigh | 0.031549 | 0.031549 | 0.031549 | 0.0 | 2.62 Comm | 0.027077 | 0.027077 | 0.027077 | 0.0 | 2.24 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.06 Other | | 0.07918 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 120450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120450 -380.6079 -380.6079 -397.66135 -36.883584 -550.36835 -605.73212 -380.6079 0 120500 -380.60885 -380.60885 17.0232 51.008663 53.247696 -53.186759 -380.60885 0 120600 -380.60888 -380.60888 0.47381381 -2.1443703 3.0042963 0.5615155 -380.60888 0 120700 -380.60888 -380.60888 -3.0262759 -2.8610423 -4.5535682 -1.6642172 -380.60888 0 120800 -380.60888 -380.60888 0.22355081 -0.26007268 0.68750921 0.24321591 -380.60888 0 120900 -380.60888 -380.60888 -0.040780935 -0.21019235 -0.079377408 0.16722696 -380.60888 0 121000 -380.60888 -380.60888 -0.00038408052 -0.0009012815 -0.00018911076 -6.1849297e-05 -380.60888 0 121100 -380.60888 -380.60888 -0.00025645444 -0.00044740128 -0.00029191643 -3.0045609e-05 -380.60888 0 121200 -380.60888 -380.60888 2.0947839e-06 2.2350917e-06 1.727661e-06 2.321599e-06 -380.60888 0 121279 -380.60888 -380.60888 -1.1334361e-09 -2.6000262e-09 -1.1887332e-09 3.8845114e-10 -380.60888 0 Loop time of 1.45573 on 1 procs for 829 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.607895966 -380.6088847 -380.6088847 Force two-norm initial, final = 0.722297 4.14206e-12 Force max component initial, final = 0.528786 2.26886e-12 Final line search alpha, max atom move = 1 2.26886e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2866 | 1.2866 | 1.2866 | 0.0 | 88.38 Neigh | 0.040925 | 0.040925 | 0.040925 | 0.0 | 2.81 Comm | 0.032949 | 0.032949 | 0.032949 | 0.0 | 2.26 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 0.06 Other | | 0.0942 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5946 ave 5946 max 5946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 121279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121279 -380.6573 -380.6573 -264.73004 147.27699 -561.03184 -380.43527 -380.6573 0 121300 -380.65763 -380.65763 -13.140063 -41.422154 -17.332568 19.334532 -380.65763 0 121400 -380.65769 -380.65769 -3.0143462 -0.80674456 -3.0945148 -5.1417791 -380.65769 0 121500 -380.65769 -380.65769 -0.087082248 -0.0923969 -0.066289907 -0.10255994 -380.65769 0 121600 -380.65769 -380.65769 -0.032757719 0.015476306 -0.026241523 -0.087507942 -380.65769 0 121700 -380.65769 -380.65769 -4.936811e-07 -8.6457309e-06 8.8082613e-06 -1.6435737e-06 -380.65769 0 121800 -380.65769 -380.65769 9.3394163e-09 -1.4328501e-08 3.4034152e-08 8.3125974e-09 -380.65769 0 121874 -380.65769 -380.65769 6.850763e-09 -1.4637832e-10 9.6967636e-09 1.1001904e-08 -380.65769 0 Loop time of 1.05645 on 1 procs for 595 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.657297411 -380.657691277 -380.657691277 Force two-norm initial, final = 0.607854 1.74498e-11 Force max component initial, final = 0.48964 9.60127e-12 Final line search alpha, max atom move = 1 9.60127e-12 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93214 | 0.93214 | 0.93214 | 0.0 | 88.23 Neigh | 0.031001 | 0.031001 | 0.031001 | 0.0 | 2.93 Comm | 0.024005 | 0.024005 | 0.024005 | 0.0 | 2.27 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.06 Other | | 0.06856 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 121874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121874 -380.68291 -380.68291 -102.00324 379.78968 -522.29159 -163.50781 -380.68291 0 121900 -380.68311 -380.68311 11.57816 5.7795894 -4.5538113 33.508702 -380.68311 0 122000 -380.68311 -380.68311 0.98388334 -0.86233586 5.637882 -1.8238961 -380.68311 0 122100 -380.68312 -380.68312 -0.25157732 1.1280836 -1.6671911 -0.2156244 -380.68312 0 122200 -380.68312 -380.68312 -0.3799938 -0.32758209 -0.55145566 -0.26094365 -380.68312 0 122300 -380.68312 -380.68312 -0.00068066763 -0.0015388325 0.0048021282 -0.0053052986 -380.68312 0 122390 -380.68312 -380.68312 -0.00025318794 -0.00017590684 -0.00021707407 -0.00036658291 -380.68312 0 Loop time of 0.880794 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 = -380.68290975 -380.683116494 -380.683116494 Force two-norm initial, final = 0.581763 5.15949e-07 Force max component initial, final = 0.455755 3.19877e-07 Final line search alpha, max atom move = 1 3.19877e-07 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79254 | 0.79254 | 0.79254 | 0.0 | 89.98 Neigh | 0.010695 | 0.010695 | 0.010695 | 0.0 | 1.21 Comm | 0.019403 | 0.019403 | 0.019403 | 0.0 | 2.20 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.06 Other | | 0.05754 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 122390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122390 -380.68042 -380.68042 61.879336 584.87282 -450.2941 51.059291 -380.68042 0 122400 -380.68061 -380.68061 -0.75993286 14.280843 4.1143456 -20.674987 -380.68061 0 122500 -380.68063 -380.68063 0.9789167 0.89535104 2.9075092 -0.86611018 -380.68063 0 122600 -380.68063 -380.68063 -0.025878798 -0.035218186 -0.072866992 0.030448783 -380.68063 0 122700 -380.68063 -380.68063 -0.0050747515 -0.001652476 -0.0034330873 -0.010138691 -380.68063 0 122800 -380.68063 -380.68063 0.00040364544 0.00041463543 0.00036609234 0.00043020856 -380.68063 0 122900 -380.68063 -380.68063 1.8650756e-09 3.36553e-08 -5.494486e-08 2.6884788e-08 -380.68063 0 122932 -380.68063 -380.68063 -9.0455863e-09 -2.6488624e-09 -7.4144791e-09 -1.7073417e-08 -380.68063 0 Loop time of 0.955622 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 = -380.680417151 -380.680626364 -380.680626364 Force two-norm initial, final = 0.645771 1.72841e-11 Force max component initial, final = 0.510331 1.4898e-11 Final line search alpha, max atom move = 1 1.4898e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86559 | 0.86559 | 0.86559 | 0.0 | 90.58 Neigh | 0.0031273 | 0.0031273 | 0.0031273 | 0.0 | 0.33 Comm | 0.020697 | 0.020697 | 0.020697 | 0.0 | 2.17 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.06 Other | | 0.06551 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122932 -380.64849 -380.64849 194.94394 693.28564 -365.07779 256.62398 -380.64849 0 123000 -380.64883 -380.64883 -5.4236782 -3.0183875 -5.9769968 -7.2756505 -380.64883 0 123100 -380.64883 -380.64883 3.212997 2.2492655 1.6233129 5.7664125 -380.64883 0 123200 -380.64883 -380.64883 0.31579972 0.27135859 0.22079827 0.45524229 -380.64883 0 123300 -380.64883 -380.64883 0.14499228 0.16306163 0.16369758 0.10821762 -380.64883 0 123400 -380.64883 -380.64883 0.0042833244 0.0031789825 0.0027093534 0.0069616374 -380.64883 0 123500 -380.64883 -380.64883 4.0805964e-05 -0.00013436272 4.1647396e-05 0.00021513322 -380.64883 0 123600 -380.64883 -380.64883 7.8471973e-06 1.2416277e-05 8.6963838e-06 2.4289315e-06 -380.64883 0 123700 -380.64883 -380.64883 7.6310619e-09 8.4581044e-07 -6.9056771e-07 -1.3234955e-07 -380.64883 0 123732 -380.64883 -380.64883 5.1688646e-09 5.725174e-09 4.7102164e-09 5.0712033e-09 -380.64883 0 Loop time of 1.74927 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 = -380.648487683 -380.648831126 -380.648831126 Force two-norm initial, final = 0.720353 1.09984e-11 Force max component initial, final = 0.604951 4.99413e-12 Final line search alpha, max atom move = 1 4.99413e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5694 | 1.5694 | 1.5694 | 0.0 | 89.72 Neigh | 0.012479 | 0.012479 | 0.012479 | 0.0 | 0.71 Comm | 0.038684 | 0.038684 | 0.038684 | 0.0 | 2.21 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 0.06 Other | | 0.1275 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 123732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123732 -380.5873 -380.5873 264.267 655.6997 -286.78142 423.88272 -380.5873 0 123800 -380.58786 -380.58786 11.972909 1.7967443 -1.018482 35.140464 -380.58786 0 123900 -380.58788 -380.58788 -3.080594 -3.3070222 -4.0052622 -1.9294975 -380.58788 0 124000 -380.58788 -380.58788 -0.396564 -0.79766038 -2.3778914 1.9858598 -380.58788 0 124100 -380.58788 -380.58788 0.062824555 0.65090523 -0.42190124 -0.04053033 -380.58788 0 124200 -380.58788 -380.58788 0.010571578 0.018361713 0.0047713547 0.0085816673 -380.58788 0 124300 -380.58788 -380.58788 -0.0013949217 -0.0019401303 -0.002468687 0.00022405218 -380.58788 0 124400 -380.58788 -380.58788 -6.1677787e-06 -1.0246096e-05 -3.899878e-06 -4.3573625e-06 -380.58788 0 124500 -380.58788 -380.58788 -3.9607889e-08 3.7236341e-09 -7.6884584e-12 -1.2253961e-07 -380.58788 0 124538 -380.58788 -380.58788 -2.2627796e-09 -2.1068494e-10 -5.3499384e-09 -1.2277155e-09 -380.58788 0 Loop time of 1.80589 on 1 procs for 806 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.587300994 -380.587879729 -380.587879729 Force two-norm initial, final = 0.728551 5.14475e-12 Force max component initial, final = 0.572227 4.6713e-12 Final line search alpha, max atom move = 1 4.6713e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5412 | 1.5412 | 1.5412 | 0.0 | 85.34 Neigh | 0.095474 | 0.095474 | 0.095474 | 0.0 | 5.29 Comm | 0.043016 | 0.043016 | 0.043016 | 0.0 | 2.38 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.0010972 | 0.0010972 | 0.0010972 | 0.0 | 0.06 Other | | 0.1249 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 Neighbor list builds = 110 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124538 -380.49811 -380.49811 263.85295 486.52377 -234.69407 539.72917 -380.49811 0 124600 -380.49899 -380.49899 26.494571 23.343557 4.369385 51.770772 -380.49899 0 124700 -380.499 -380.499 0.3327072 0.50872611 -0.23522961 0.72462509 -380.499 0 124800 -380.499 -380.499 -0.0024533508 -0.011961401 -0.012880944 0.017482293 -380.499 0 124900 -380.499 -380.499 0.01227144 0.0058337673 0.010499459 0.020481094 -380.499 0 125000 -380.499 -380.499 6.1875105e-08 5.5491262e-07 9.8945203e-07 -1.3587393e-06 -380.499 0 125100 -380.499 -380.499 1.3458429e-08 5.1710815e-08 -9.0444597e-09 -2.2910671e-09 -380.499 0 125109 -380.499 -380.499 5.0980755e-09 -2.5249234e-08 -6.5471093e-08 1.0601455e-07 -380.499 0 Loop time of 1.2414 on 1 procs for 571 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.498108709 -380.499004009 -380.499004009 Force two-norm initial, final = 0.672247 1.12321e-10 Force max component initial, final = 0.471104 9.25327e-11 Final line search alpha, max atom move = 1 9.25327e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0886 | 1.0886 | 1.0886 | 0.0 | 87.69 Neigh | 0.035504 | 0.035504 | 0.035504 | 0.0 | 2.86 Comm | 0.028592 | 0.028592 | 0.028592 | 0.0 | 2.30 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.06 Other | | 0.08777 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5913 ave 5913 max 5913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 125109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125109 -380.3829 -380.3829 192.97371 204.54403 -223.59484 597.97194 -380.3829 0 125200 -380.3841 -380.3841 -17.274324 -23.443574 -13.094083 -15.285314 -380.3841 0 125300 -380.38411 -380.38411 -7.8385692 -6.289163 -5.5806934 -11.645851 -380.38411 0 125400 -380.38411 -380.38411 1.3981346 1.2008999 0.33184299 2.6616609 -380.38411 0 125500 -380.38411 -380.38411 -0.085674085 -0.14254924 0.0046450231 -0.11911804 -380.38411 0 125600 -380.38411 -380.38411 -0.11568366 -0.16947888 -0.080490111 -0.097081997 -380.38411 0 125700 -380.38411 -380.38411 1.1017648e-05 -5.5706644e-07 0.00012567664 -9.206663e-05 -380.38411 0 125731 -380.38411 -380.38411 -0.00058321362 -0.00049346342 -0.001043925 -0.00021225241 -380.38411 0 Loop time of 1.32738 on 1 procs for 622 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.382896604 -380.384114378 -380.384114378 Force two-norm initial, final = 0.59499 1.03096e-06 Force max component initial, final = 0.522041 9.11697e-07 Final line search alpha, max atom move = 1 9.11697e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1458 | 1.1458 | 1.1458 | 0.0 | 86.32 Neigh | 0.057848 | 0.057848 | 0.057848 | 0.0 | 4.36 Comm | 0.031057 | 0.031057 | 0.031057 | 0.0 | 2.34 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.06 Other | | 0.09177 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 125731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125731 -380.24476 -380.24476 117.14276 -81.936574 -200.14773 633.5126 -380.24476 0 125800 -380.24645 -380.24645 -9.0144997 -5.8471589 1.7460573 -22.942398 -380.24645 0 125900 -380.24648 -380.24648 -3.1604154 -3.4033949 -2.0134197 -4.0644314 -380.24648 0 126000 -380.24648 -380.24648 0.21108631 0.41748872 -1.1152234 1.3309936 -380.24648 0 126100 -380.24648 -380.24648 0.74512685 0.67207352 0.48789757 1.0754095 -380.24648 0 126200 -380.24648 -380.24648 -0.023062956 -0.026012667 -0.019814427 -0.023361774 -380.24648 0 126300 -380.24648 -380.24648 -0.0020440607 -0.0058702255 -0.0023310556 0.002069099 -380.24648 0 126376 -380.24648 -380.24648 2.096749e-05 -0.00024203964 0.00017812244 0.00012681968 -380.24648 0 Loop time of 1.41895 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 = -380.24476404 -380.246477987 -380.246477987 Force two-norm initial, final = 0.598683 2.876e-07 Force max component initial, final = 0.553155 2.11392e-07 Final line search alpha, max atom move = 1 2.11392e-07 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2312 | 1.2312 | 1.2312 | 0.0 | 86.77 Neigh | 0.054086 | 0.054086 | 0.054086 | 0.0 | 3.81 Comm | 0.033122 | 0.033122 | 0.033122 | 0.0 | 2.33 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.06 Other | | 0.09958 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 126376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126376 -380.08948 -380.08948 58.763838 -320.93899 -168.58579 665.81629 -380.08948 0 126400 -380.0918 -380.0918 64.272462 -39.905797 31.698622 201.02456 -380.0918 0 126500 -380.09207 -380.09207 -0.25252953 3.0744116 -0.48743763 -3.3445625 -380.09207 0 126600 -380.09207 -380.09207 -0.19028804 0.74452733 -0.33289921 -0.98249225 -380.09207 0 126700 -380.09207 -380.09207 -0.001250486 -0.002402562 -0.0042124802 0.0028635842 -380.09207 0 126800 -380.09207 -380.09207 -0.00010153629 -0.00010920772 -0.00010641096 -8.8990204e-05 -380.09207 0 126900 -380.09207 -380.09207 -2.5464847e-09 -3.19539e-10 -7.6202e-09 3.0028508e-10 -380.09207 0 126956 -380.09207 -380.09207 4.5938985e-11 1.5487881e-09 7.3585757e-10 -2.1468288e-09 -380.09207 0 Loop time of 1.28277 on 1 procs for 580 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.089483933 -380.092066528 -380.092066528 Force two-norm initial, final = 0.680857 3.59769e-12 Force max component initial, final = 0.581441 1.87421e-12 Final line search alpha, max atom move = 1 1.87421e-12 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1044 | 1.1044 | 1.1044 | 0.0 | 86.10 Neigh | 0.057904 | 0.057904 | 0.057904 | 0.0 | 4.51 Comm | 0.030123 | 0.030123 | 0.030123 | 0.0 | 2.35 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.06 Other | | 0.08943 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 126956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126956 -379.92483 -379.92483 33.291133 -448.14676 -132.27322 680.29337 -379.92483 0 127000 -379.9282 -379.9282 -9.8543241 126.30129 43.974004 -199.83827 -379.9282 0 127100 -379.92842 -379.92842 3.3996485 0.74686398 -4.4763524 13.928434 -379.92842 0 127200 -379.92842 -379.92842 -0.28012981 -0.32163863 -0.23381116 -0.28493964 -379.92842 0 127300 -379.92842 -379.92842 -0.0091278611 0.019457774 -0.050533586 0.0036922286 -379.92842 0 127351 -379.92842 -379.92842 -0.0012898152 -0.0061982419 0.001772021 0.00055677529 -379.92842 0 Loop time of 0.889273 on 1 procs for 395 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.92482588 -379.92842493 -379.92842493 Force two-norm initial, final = 0.744633 6.05999e-06 Force max component initial, final = 0.594169 5.41658e-06 Final line search alpha, max atom move = 1 5.41658e-06 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74953 | 0.74953 | 0.74953 | 0.0 | 84.29 Neigh | 0.057479 | 0.057479 | 0.057479 | 0.0 | 6.46 Comm | 0.021499 | 0.021499 | 0.021499 | 0.0 | 2.42 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.06 Other | | 0.06017 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 127351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127351 -379.76002 -379.76002 55.027303 -415.68068 -86.971901 667.73449 -379.76002 0 127400 -379.76419 -379.76419 12.523241 20.467216 14.536518 2.5659888 -379.76419 0 127500 -379.76436 -379.76436 -4.0278985 -5.9914583 -3.3615319 -2.7307053 -379.76436 0 127600 -379.76436 -379.76436 -0.62516689 -1.7232166 -0.21590103 0.063616966 -379.76436 0 127700 -379.76436 -379.76436 -0.005237832 -0.047018849 0.076660098 -0.045354746 -379.76436 0 127800 -379.76436 -379.76436 -0.0017684964 0.0015881305 -0.0050050977 -0.0018885221 -379.76436 0 127900 -379.76436 -379.76436 1.8936778e-07 6.4264606e-07 -9.2857049e-07 8.5402776e-07 -379.76436 0 128000 -379.76436 -379.76436 9.9761787e-08 6.1097067e-08 -2.0076101e-07 4.389493e-07 -379.76436 0 128100 -379.76436 -379.76436 6.1432372e-09 5.0400756e-09 4.1760436e-09 9.2135923e-09 -379.76436 0 128200 -379.76436 -379.76436 3.376986e-09 9.4909386e-10 2.1902588e-09 6.9916054e-09 -379.76436 0 128234 -379.76436 -379.76436 2.1351034e-10 -8.5038022e-09 4.8429054e-09 4.3014278e-09 -379.76436 0 Loop time of 1.91681 on 1 procs for 883 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.760018922 -379.764357766 -379.764357766 Force two-norm initial, final = 0.720794 1.08736e-11 Force max component initial, final = 0.583311 7.43323e-12 Final line search alpha, max atom move = 1 7.43323e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6565 | 1.6565 | 1.6565 | 0.0 | 86.42 Neigh | 0.080528 | 0.080528 | 0.080528 | 0.0 | 4.20 Comm | 0.045099 | 0.045099 | 0.045099 | 0.0 | 2.35 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0010631 | 0.0010631 | 0.0010631 | 0.0 | 0.06 Other | | 0.1334 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35911 ave 35911 max 35911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35911 Ave neighs/atom = 309.578 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 : 128234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128234 -379.60402 -379.60402 95.217347 -313.55853 -44.290365 643.50094 -379.60402 0 128300 -379.60849 -379.60849 -49.771606 -46.716706 -53.156818 -49.441294 -379.60849 0 128400 -379.6087 -379.6087 -1.7216797 0.66051767 -1.0195224 -4.8060345 -379.6087 0 128500 -379.60871 -379.60871 4.6049424 8.3275254 1.2963086 4.1909933 -379.60871 0 128600 -379.60871 -379.60871 1.4852489 2.4087979 0.026225898 2.020723 -379.60871 0 128700 -379.60871 -379.60871 0.026047222 0.026226753 0.039525613 0.0123893 -379.60871 0 128800 -379.60871 -379.60871 0.00075684669 -0.0029864084 0.0028709745 0.002385974 -379.60871 0 128894 -379.60871 -379.60871 1.2846606e-05 2.0785246e-05 3.6299556e-05 -1.8544983e-05 -379.60871 0 Loop time of 1.55723 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 = -379.604021626 -379.608710505 -379.608710505 Force two-norm initial, final = 0.660362 8.71415e-08 Force max component initial, final = 0.562292 3.1726e-08 Final line search alpha, max atom move = 1 3.1726e-08 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.237 | 1.237 | 1.237 | 0.0 | 79.44 Neigh | 0.17758 | 0.17758 | 0.17758 | 0.0 | 11.40 Comm | 0.040886 | 0.040886 | 0.040886 | 0.0 | 2.63 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.05 Other | | 0.1008 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35899 ave 35899 max 35899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35899 Ave neighs/atom = 309.474 Neighbor list builds = 204 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128894 -379.4647 -379.4647 136.18721 -205.81774 -14.529087 628.90846 -379.4647 0 128900 -379.46754 -379.46754 95.912021 178.17487 180.66121 -71.100016 -379.46754 0 129000 -379.46941 -379.46941 -3.6364706 22.358627 -22.645037 -10.623002 -379.46941 0 129100 -379.46942 -379.46942 2.5201038 2.0389139 2.1266132 3.3947842 -379.46942 0 129200 -379.46942 -379.46942 -0.71741066 -0.70791612 -1.7109532 0.2666374 -379.46942 0 129300 -379.46942 -379.46942 0.049538679 -0.013678141 0.013371418 0.14892276 -379.46942 0 129400 -379.46942 -379.46942 0.0040090461 0.016873142 0.017583045 -0.022429049 -379.46942 0 129500 -379.46942 -379.46942 0.0017309598 0.0027617222 0.0032483377 -0.00081718044 -379.46942 0 129600 -379.46942 -379.46942 -0.010808214 -0.010987308 -0.010821505 -0.010615828 -379.46942 0 129700 -379.46942 -379.46942 1.5963259e-08 5.0553992e-07 8.8908866e-07 -1.3467388e-06 -379.46942 0 129770 -379.46942 -379.46942 2.867676e-07 1.2949236e-07 3.4475853e-07 3.8605191e-07 -379.46942 0 Loop time of 1.97461 on 1 procs for 876 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.464698025 -379.469423208 -379.469423208 Force two-norm initial, final = 0.611946 4.68265e-10 Force max component initial, final = 0.549736 3.37423e-10 Final line search alpha, max atom move = 1 3.37423e-10 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6782 | 1.6782 | 1.6782 | 0.0 | 84.99 Neigh | 0.11121 | 0.11121 | 0.11121 | 0.0 | 5.63 Comm | 0.047253 | 0.047253 | 0.047253 | 0.0 | 2.39 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.0011477 | 0.0011477 | 0.0011477 | 0.0 | 0.06 Other | | 0.1366 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35879 ave 35879 max 35879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35879 Ave neighs/atom = 309.302 Neighbor list builds = 126 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129770 -379.34857 -379.34857 160.54141 -137.04046 -9.4008571 628.06555 -379.34857 0 129800 -379.35266 -379.35266 88.741968 51.608034 169.49009 45.127785 -379.35266 0 129900 -379.35301 -379.35301 1.5653773 -4.6543099 8.9518177 0.39862417 -379.35301 0 130000 -379.35302 -379.35302 5.4191655 6.5756127 7.0896914 2.5921925 -379.35302 0 130100 -379.35303 -379.35303 0.35404325 -0.078505916 -0.33735963 1.4779953 -379.35303 0 130200 -379.35303 -379.35303 -0.43750556 -0.25821661 -0.54615575 -0.50814433 -379.35303 0 130300 -379.35303 -379.35303 -0.02390162 -0.031029113 0.010072067 -0.050747814 -379.35303 0 130359 -379.35303 -379.35303 0.0096330284 -0.0069214258 0.022665933 0.013154578 -379.35303 0 Loop time of 1.31976 on 1 procs for 589 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.348569725 -379.353026238 -379.353026238 Force two-norm initial, final = 0.589715 2.40591e-05 Force max component initial, final = 0.549241 1.98297e-05 Final line search alpha, max atom move = 1 1.98297e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1065 | 1.1065 | 1.1065 | 0.0 | 83.84 Neigh | 0.089932 | 0.089932 | 0.089932 | 0.0 | 6.81 Comm | 0.032433 | 0.032433 | 0.032433 | 0.0 | 2.46 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.06 Other | | 0.09001 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35855 ave 35855 max 35855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35855 Ave neighs/atom = 309.095 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 : 130359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130359 -379.25965 -379.25965 136.39448 -166.54075 -33.289814 609.014 -379.25965 0 130400 -379.26274 -379.26274 -25.053602 -53.003157 -7.7401053 -14.417544 -379.26274 0 130500 -379.26316 -379.26316 -1.1110428 1.643224 5.3112167 -10.287569 -379.26316 0 130600 -379.2632 -379.2632 -12.38653 -18.134015 -10.805652 -8.2199217 -379.2632 0 130700 -379.2632 -379.2632 -0.62989091 -0.65522547 -0.18801474 -1.0464325 -379.2632 0 130800 -379.2632 -379.2632 0.00078069005 0.0023262379 -0.0029665071 0.0029823393 -379.2632 0 130900 -379.2632 -379.2632 0.0017348325 0.0088406857 0.00028654677 -0.0039227348 -379.2632 0 131000 -379.2632 -379.2632 -2.8583588e-05 -9.9900223e-05 0.00028833908 -0.00027418962 -379.2632 0 131100 -379.2632 -379.2632 1.0151056e-06 -7.5343475e-07 -9.7846058e-07 4.777212e-06 -379.2632 0 131200 -379.2632 -379.2632 4.6993435e-09 1.8215491e-09 1.6163747e-08 -3.8872658e-09 -379.2632 0 131287 -379.2632 -379.2632 -8.2388586e-09 -1.2478654e-08 -5.3923242e-09 -6.8455979e-09 -379.2632 0 Loop time of 2.08854 on 1 procs for 928 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.259652314 -379.263203397 -379.263203397 Force two-norm initial, final = 0.571186 1.81808e-11 Force max component initial, final = 0.532848 1.09247e-11 Final line search alpha, max atom move = 1 1.09247e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7673 | 1.7673 | 1.7673 | 0.0 | 84.62 Neigh | 0.12409 | 0.12409 | 0.12409 | 0.0 | 5.94 Comm | 0.050701 | 0.050701 | 0.050701 | 0.0 | 2.43 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0012131 | 0.0012131 | 0.0012131 | 0.0 | 0.06 Other | | 0.145 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35832 ave 35832 max 35832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35832 Ave neighs/atom = 308.897 Neighbor list builds = 144 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131287 -379.19616 -379.19616 8.8907685 -382.50425 -85.484325 494.66088 -379.19616 0 131300 -379.19736 -379.19736 33.527581 60.269291 42.253461 -1.9400075 -379.19736 0 131400 -379.19793 -379.19793 -53.557598 -53.259184 -71.293387 -36.120223 -379.19793 0 131500 -379.19796 -379.19796 -3.6608124 -5.9783891 -4.3567694 -0.64727855 -379.19796 0 131600 -379.19796 -379.19796 -0.28242966 -0.44258285 -0.13486573 -0.26984041 -379.19796 0 131700 -379.19796 -379.19796 -0.079673925 0.073617213 -0.14240166 -0.17023732 -379.19796 0 131800 -379.19796 -379.19796 -0.011813788 -0.01467127 -3.3106121e-05 -0.020736988 -379.19796 0 131900 -379.19796 -379.19796 -0.0013733525 -0.00042926335 -0.0040142439 0.00032344972 -379.19796 0 132000 -379.19796 -379.19796 -5.0606409e-06 -7.561072e-06 -1.0795792e-06 -6.5412715e-06 -379.19796 0 132100 -379.19796 -379.19796 -2.2156932e-09 8.8453248e-08 7.9544351e-08 -1.7464468e-07 -379.19796 0 132143 -379.19796 -379.19796 9.7960201e-09 -2.0004965e-09 1.7437318e-08 1.3951239e-08 -379.19796 0 Loop time of 1.86089 on 1 procs for 856 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.19616089 -379.197958111 -379.197958111 Force two-norm initial, final = 0.55949 2.00251e-11 Force max component initial, final = 0.432999 1.52672e-11 Final line search alpha, max atom move = 1 1.52672e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5982 | 1.5982 | 1.5982 | 0.0 | 85.88 Neigh | 0.087025 | 0.087025 | 0.087025 | 0.0 | 4.68 Comm | 0.044358 | 0.044358 | 0.044358 | 0.0 | 2.38 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.01 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.06 Other | | 0.1301 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35798 ave 35798 max 35798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35798 Ave neighs/atom = 308.603 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 : 132143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132143 -379.15223 -379.15223 -88.86217 -497.67266 -111.04697 342.13313 -379.15223 0 132200 -379.15286 -379.15286 7.8039945 29.948217 -48.153195 41.616961 -379.15286 0 132300 -379.15289 -379.15289 -0.15777186 -0.4855063 -0.55742246 0.56961319 -379.15289 0 132400 -379.15289 -379.15289 0.19022245 0.13261877 -0.026461225 0.46450981 -379.15289 0 132500 -379.15289 -379.15289 0.015395672 0.042431512 -0.011643438 0.01539894 -379.15289 0 132600 -379.15289 -379.15289 0.00018172973 -3.9140298e-05 -0.00024691929 0.00083124878 -379.15289 0 132700 -379.15289 -379.15289 4.1281258e-05 0.00028120675 -0.00030409509 0.00014673211 -379.15289 0 132800 -379.15289 -379.15289 -2.0308038e-06 -1.8326212e-06 -1.957916e-06 -2.3018741e-06 -379.15289 0 132885 -379.15289 -379.15289 -2.5273176e-07 -8.7898127e-07 -1.3810653e-06 1.5018513e-06 -379.15289 0 Loop time of 1.61398 on 1 procs for 742 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.152225288 -379.152891253 -379.152891253 Force two-norm initial, final = 0.539425 1.95118e-09 Force max component initial, final = 0.435747 1.31462e-09 Final line search alpha, max atom move = 1 1.31462e-09 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3874 | 1.3874 | 1.3874 | 0.0 | 85.96 Neigh | 0.073504 | 0.073504 | 0.073504 | 0.0 | 4.55 Comm | 0.038482 | 0.038482 | 0.038482 | 0.0 | 2.38 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.06 Other | | 0.1135 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132885 -379.1278 -379.1278 -66.759592 -324.10201 -83.29802 207.12125 -379.1278 0 132900 -379.12796 -379.12796 56.729108 41.74372 67.619068 60.824535 -379.12796 0 133000 -379.12802 -379.12802 -5.0934462 -2.5401542 -3.2965176 -9.4436668 -379.12802 0 133100 -379.12803 -379.12803 -0.79268257 -3.0891704 -1.4417907 2.1529133 -379.12803 0 133200 -379.12803 -379.12803 -0.0031864592 0.0087863734 0.0059837485 -0.0243295 -379.12803 0 133300 -379.12803 -379.12803 -0.0046723131 -0.0078274889 0.00046920845 -0.0066586589 -379.12803 0 133400 -379.12803 -379.12803 -9.462782e-08 -5.5434618e-06 8.4563175e-07 4.4139465e-06 -379.12803 0 133500 -379.12803 -379.12803 9.4174126e-08 3.481789e-06 2.0726241e-07 -3.406529e-06 -379.12803 0 133600 -379.12803 -379.12803 4.8126927e-09 2.3629544e-09 -6.5077472e-11 1.2140201e-08 -379.12803 0 133690 -379.12803 -379.12803 -8.2545044e-10 -3.2920673e-09 -1.3974875e-09 2.2132035e-09 -379.12803 0 Loop time of 1.73426 on 1 procs for 805 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.12780422 -379.128027649 -379.128027649 Force two-norm initial, final = 0.345364 5.58952e-12 Force max component initial, final = 0.283796 2.88325e-12 Final line search alpha, max atom move = 1 2.88325e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5127 | 1.5127 | 1.5127 | 0.0 | 87.23 Neigh | 0.056018 | 0.056018 | 0.056018 | 0.0 | 3.23 Comm | 0.040458 | 0.040458 | 0.040458 | 0.0 | 2.33 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.0010121 | 0.0010121 | 0.0010121 | 0.0 | 0.06 Other | | 0.1239 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5948 ave 5948 max 5948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 133690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133690 -379.12492 -379.12492 1.5353068 -21.95991 -24.778773 51.344603 -379.12492 0 133700 -379.12494 -379.12494 -16.013854 -15.798719 -27.519645 -4.7231979 -379.12494 0 133800 -379.12496 -379.12496 3.1872777 -0.91708477 1.6410549 8.8378629 -379.12496 0 133900 -379.12497 -379.12497 0.2194236 0.3778707 -0.31561572 0.59601583 -379.12497 0 134000 -379.12497 -379.12497 0.13988214 -0.21596895 0.5548027 0.080812658 -379.12497 0 134100 -379.12497 -379.12497 0.17414389 0.24115073 0.034455086 0.24682587 -379.12497 0 134200 -379.12497 -379.12497 0.010848489 0.021427943 0.0049445492 0.0061729759 -379.12497 0 134300 -379.12497 -379.12497 -2.995351e-05 8.9354498e-05 -0.00015011628 -2.9098752e-05 -379.12497 0 134400 -379.12497 -379.12497 -2.7011937e-05 0.00026046614 -0.00031257213 -2.8929816e-05 -379.12497 0 134500 -379.12497 -379.12497 -3.0449078e-08 -8.9344094e-08 3.07899e-08 -3.2793041e-08 -379.12497 0 134600 -379.12497 -379.12497 -7.3361363e-10 4.4334013e-09 -4.6721579e-09 -1.9620844e-09 -379.12497 0 134665 -379.12497 -379.12497 -3.9619756e-09 8.9375705e-10 2.7371485e-09 -1.5516832e-08 -379.12497 0 Loop time of 2.01755 on 1 procs for 975 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.124923539 -379.12496792 -379.12496792 Force two-norm initial, final = 0.0545649 1.40235e-11 Force max component initial, final = 0.0449604 1.35871e-11 Final line search alpha, max atom move = 1 1.35871e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7839 | 1.7839 | 1.7839 | 0.0 | 88.42 Neigh | 0.039108 | 0.039108 | 0.039108 | 0.0 | 1.94 Comm | 0.046434 | 0.046434 | 0.046434 | 0.0 | 2.30 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.01 Modify | 0.0012014 | 0.0012014 | 0.0012014 | 0.0 | 0.06 Other | | 0.1466 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134665 -379.14392 -379.14392 63.294135 285.94905 39.169904 -135.23655 -379.14392 0 134700 -379.14404 -379.14404 -1.9192041 -3.3647695 -2.0144351 -0.37840758 -379.14404 0 134800 -379.14405 -379.14405 1.884431 0.15776344 5.6244427 -0.12891311 -379.14405 0 134900 -379.14405 -379.14405 -0.44472583 -1.0674246 -2.767239 2.5004861 -379.14405 0 135000 -379.14405 -379.14405 -0.062001869 -0.4361234 0.85397989 -0.6038621 -379.14405 0 135100 -379.14405 -379.14405 -0.81829543 -0.28663742 -0.37789505 -1.7903538 -379.14405 0 135200 -379.14405 -379.14405 -0.0029114704 0.016548347 0.0013493282 -0.026632086 -379.14405 0 135300 -379.14405 -379.14405 -0.0013856549 -0.0027646761 -0.0048783316 0.0034860428 -379.14405 0 135400 -379.14405 -379.14405 -3.7418987e-05 -3.0841433e-05 -4.316836e-05 -3.8247168e-05 -379.14405 0 135500 -379.14405 -379.14405 -7.2178732e-09 -4.8559801e-09 -1.4898585e-08 -1.8990544e-09 -379.14405 0 135581 -379.14405 -379.14405 -1.206842e-09 -9.2651726e-09 -3.0373357e-10 5.9483802e-09 -379.14405 0 Loop time of 1.93713 on 1 procs for 916 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.143919478 -379.144053338 -379.144053338 Force two-norm initial, final = 0.279672 1.15746e-11 Force max component initial, final = 0.250399 8.11199e-12 Final line search alpha, max atom move = 1 8.11199e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7222 | 1.7222 | 1.7222 | 0.0 | 88.90 Neigh | 0.027642 | 0.027642 | 0.027642 | 0.0 | 1.43 Comm | 0.044117 | 0.044117 | 0.044117 | 0.0 | 2.28 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0011466 | 0.0011466 | 0.0011466 | 0.0 | 0.06 Other | | 0.1418 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 135581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135581 -379.18367 -379.18367 73.086801 484.24607 82.436238 -347.42191 -379.18367 0 135600 -379.18407 -379.18407 -93.002285 -115.7893 -53.361036 -109.85652 -379.18407 0 135700 -379.18427 -379.18427 15.740363 17.784555 9.3393016 20.097231 -379.18427 0 135800 -379.18429 -379.18429 0.16757741 -0.10184657 0.41908425 0.18549456 -379.18429 0 135900 -379.18429 -379.18429 0.21232742 -0.040112626 0.61383637 0.063258529 -379.18429 0 136000 -379.18429 -379.18429 -0.013869875 -0.16475011 0.11696546 0.0061750221 -379.18429 0 136100 -379.18429 -379.18429 -0.0057490911 0.0095408053 -0.005413336 -0.021374743 -379.18429 0 136200 -379.18429 -379.18429 0.0038402559 0.0065925417 0.0077387693 -0.0028105431 -379.18429 0 136300 -379.18429 -379.18429 -7.6849159e-05 8.7730981e-05 5.1813773e-05 -0.00037009223 -379.18429 0 136344 -379.18429 -379.18429 -1.1702741e-05 -1.7649854e-05 -1.1271253e-05 -6.1871146e-06 -379.18429 0 Loop time of 1.7125 on 1 procs for 763 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.183667129 -379.184292568 -379.184292568 Force two-norm initial, final = 0.528444 3.0672e-08 Force max component initial, final = 0.424044 1.54501e-08 Final line search alpha, max atom move = 1 1.54501e-08 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4191 | 1.4191 | 1.4191 | 0.0 | 82.87 Neigh | 0.13152 | 0.13152 | 0.13152 | 0.0 | 7.68 Comm | 0.043341 | 0.043341 | 0.043341 | 0.0 | 2.53 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.05 Other | | 0.1174 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 Neighbor list builds = 152 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136344 -379.244 -379.244 -28.481535 429.88526 83.304559 -598.63443 -379.244 0 136400 -379.24589 -379.24589 -10.596605 -28.701383 40.045086 -43.133516 -379.24589 0 136500 -379.24602 -379.24602 -5.2746008 15.844987 -13.314826 -18.353963 -379.24602 0 136600 -379.24604 -379.24604 -3.2424388 -6.9790658 -0.23208754 -2.5161631 -379.24604 0 136700 -379.24604 -379.24604 0.73101439 3.8055149 -2.8407436 1.2282719 -379.24604 0 136800 -379.24604 -379.24604 -0.074538942 -0.082770963 -0.09287198 -0.047973882 -379.24604 0 136900 -379.24604 -379.24604 -0.0039469151 -0.0078322011 -0.0072739371 0.0032653928 -379.24604 0 137000 -379.24604 -379.24604 -0.0032031776 -0.0028631303 0.0022402831 -0.0089866857 -379.24604 0 137100 -379.24604 -379.24604 -0.00037627337 -0.00047046108 -0.00037408064 -0.00028427838 -379.24604 0 137200 -379.24604 -379.24604 6.2270672e-09 2.4960655e-08 9.2684021e-09 -1.5547855e-08 -379.24604 0 137291 -379.24604 -379.24604 -1.8919101e-09 -1.6257644e-09 2.4103476e-10 -4.2910008e-09 -379.24604 0 Loop time of 2.07095 on 1 procs for 947 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.243995164 -379.246043333 -379.246043333 Force two-norm initial, final = 0.654725 4.57589e-12 Force max component initial, final = 0.524176 3.75828e-12 Final line search alpha, max atom move = 1 3.75828e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7815 | 1.7815 | 1.7815 | 0.0 | 86.02 Neigh | 0.091845 | 0.091845 | 0.091845 | 0.0 | 4.43 Comm | 0.049569 | 0.049569 | 0.049569 | 0.0 | 2.39 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0012126 | 0.0012126 | 0.0012126 | 0.0 | 0.06 Other | | 0.1466 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 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 : 137291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137291 -379.33055 -379.33055 -229.90408 140.59782 40.235283 -870.54535 -379.33055 0 137300 -379.33319 -379.33319 127.36458 -145.21605 549.92326 -22.61348 -379.33319 0 137400 -379.33534 -379.33534 -2.687479 -1.1837855 -5.8026669 -1.0759847 -379.33534 0 137500 -379.33536 -379.33536 -0.22983115 0.38523166 -0.30305942 -0.77166568 -379.33536 0 137600 -379.33536 -379.33536 -0.35554753 -0.50888018 -0.67702016 0.11925774 -379.33536 0 137700 -379.33536 -379.33536 0.0087330591 0.015950305 0.013697924 -0.0034490515 -379.33536 0 137800 -379.33536 -379.33536 0.00042189445 0.00067598984 0.00054529092 4.440258e-05 -379.33536 0 137900 -379.33536 -379.33536 1.8064587e-05 2.1016568e-05 1.9127993e-05 1.40492e-05 -379.33536 0 138000 -379.33536 -379.33536 -3.3578148e-08 -3.2706758e-07 2.7527345e-07 -4.8940316e-08 -379.33536 0 138100 -379.33536 -379.33536 6.7674562e-09 -8.7018764e-08 -2.0392093e-08 1.2771322e-07 -379.33536 0 138161 -379.33536 -379.33536 3.9461722e-09 7.4744015e-10 3.8516259e-09 7.2394504e-09 -379.33536 0 Loop time of 1.8562 on 1 procs for 870 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.330549435 -379.335362986 -379.335362986 Force two-norm initial, final = 0.786231 1.06072e-11 Force max component initial, final = 0.762061 6.33825e-12 Final line search alpha, max atom move = 1 6.33825e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6135 | 1.6135 | 1.6135 | 0.0 | 86.92 Neigh | 0.065716 | 0.065716 | 0.065716 | 0.0 | 3.54 Comm | 0.043647 | 0.043647 | 0.043647 | 0.0 | 2.35 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.0012152 | 0.0012152 | 0.0012152 | 0.0 | 0.07 Other | | 0.1319 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35826 ave 35826 max 35826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35826 Ave neighs/atom = 308.845 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 : 138161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138161 -379.45111 -379.45111 -324.68285 13.578315 8.1260819 -995.75296 -379.45111 0 138200 -379.45686 -379.45686 39.288085 69.187616 50.585807 -1.9091675 -379.45686 0 138300 -379.45739 -379.45739 -9.4139052 6.4493013 -14.522372 -20.168645 -379.45739 0 138400 -379.4574 -379.4574 -0.27951632 -5.916186 1.6540965 3.4235405 -379.4574 0 138500 -379.4574 -379.4574 1.6048624 1.5728398 3.8947927 -0.65304533 -379.4574 0 138600 -379.4574 -379.4574 0.015033495 -0.18498089 -0.10359214 0.33367351 -379.4574 0 138700 -379.4574 -379.4574 0.008167586 0.0034242005 0.02171196 -0.00063340248 -379.4574 0 138800 -379.4574 -379.4574 0.01344621 -0.00027998733 0.020262359 0.020356259 -379.4574 0 138860 -379.4574 -379.4574 0.00030958601 -1.3308194e-05 0.0022616611 -0.0013195948 -379.4574 0 Loop time of 1.5765 on 1 procs for 699 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.451105707 -379.457399438 -379.457399438 Force two-norm initial, final = 0.892242 3.13685e-06 Force max component initial, final = 0.87119 1.97755e-06 Final line search alpha, max atom move = 1 1.97755e-06 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2956 | 1.2956 | 1.2956 | 0.0 | 82.18 Neigh | 0.13228 | 0.13228 | 0.13228 | 0.0 | 8.39 Comm | 0.040313 | 0.040313 | 0.040313 | 0.0 | 2.56 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.06 Other | | 0.1073 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35879 ave 35879 max 35879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35879 Ave neighs/atom = 309.302 Neighbor list builds = 154 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138860 -379.60234 -379.60234 -291.1484 81.420038 9.4384429 -964.30368 -379.60234 0 138900 -379.60785 -379.60785 -108.88728 -158.46462 -72.324163 -95.873047 -379.60785 0 139000 -379.60817 -379.60817 -23.426383 -13.280483 -30.746105 -26.252563 -379.60817 0 139100 -379.60818 -379.60818 4.0132632 -0.071974617 5.2345572 6.8772069 -379.60818 0 139200 -379.60819 -379.60819 0.20752034 1.2179233 0.72651694 -1.3218792 -379.60819 0 139300 -379.60819 -379.60819 0.62195655 -0.092834644 0.92400332 1.034701 -379.60819 0 139400 -379.60819 -379.60819 0.15886792 0.053719995 0.18127367 0.24161011 -379.60819 0 139500 -379.60819 -379.60819 -0.0090432388 -0.017097019 -0.025712418 0.015679721 -379.60819 0 139600 -379.60819 -379.60819 -7.606156e-05 -0.00022111617 -0.00044848067 0.00044141216 -379.60819 0 139700 -379.60819 -379.60819 -2.3243747e-07 -1.8464647e-06 -2.2672349e-06 3.4163873e-06 -379.60819 0 139800 -379.60819 -379.60819 -4.7666283e-08 1.1209934e-07 -1.4657893e-07 -1.0851926e-07 -379.60819 0 139851 -379.60819 -379.60819 2.2539442e-09 -4.4135212e-09 -9.8568488e-10 1.2161039e-08 -379.60819 0 Loop time of 2.17301 on 1 procs for 991 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.602339208 -379.608187867 -379.608187867 Force two-norm initial, final = 0.873251 1.36172e-11 Force max component initial, final = 0.843189 1.06348e-11 Final line search alpha, max atom move = 1 1.06348e-11 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8317 | 1.8317 | 1.8317 | 0.0 | 84.29 Neigh | 0.13653 | 0.13653 | 0.13653 | 0.0 | 6.28 Comm | 0.053472 | 0.053472 | 0.053472 | 0.0 | 2.46 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0012488 | 0.0012488 | 0.0012488 | 0.0 | 0.06 Other | | 0.1499 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35907 ave 35907 max 35907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35907 Ave neighs/atom = 309.543 Neighbor list builds = 158 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139851 -379.77309 -379.77309 -203.6412 230.01313 31.213042 -872.14978 -379.77309 0 139900 -379.77785 -379.77785 1.6884659 33.735549 -10.286249 -18.383902 -379.77785 0 140000 -379.77801 -379.77801 1.1517451 0.11428475 2.786743 0.55420752 -379.77801 0 140100 -379.77801 -379.77801 0.48638551 -0.29927336 2.6450619 -0.88663197 -379.77801 0 140200 -379.77801 -379.77801 0.40450982 0.86397042 0.14517573 0.20438333 -379.77801 0 140300 -379.77801 -379.77801 0.10354363 0.11353555 0.035092939 0.16200242 -379.77801 0 140377 -379.77801 -379.77801 -0.017988307 -0.013168747 -0.018515987 -0.022280188 -379.77801 0 Loop time of 1.17486 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 = -379.773085476 -379.778011375 -379.778011375 Force two-norm initial, final = 0.819391 3.46011e-05 Force max component initial, final = 0.762281 1.94769e-05 Final line search alpha, max atom move = 1 1.94769e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98726 | 0.98726 | 0.98726 | 0.0 | 84.03 Neigh | 0.075383 | 0.075383 | 0.075383 | 0.0 | 6.42 Comm | 0.02951 | 0.02951 | 0.02951 | 0.0 | 2.51 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.06 Other | | 0.08193 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35923 ave 35923 max 35923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35923 Ave neighs/atom = 309.681 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 : 140377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140377 -379.95119 -379.95119 -119.06046 377.17194 62.298366 -796.65169 -379.95119 0 140400 -379.95502 -379.95502 8.8322649 29.043424 -75.953232 73.406602 -379.95502 0 140500 -379.95533 -379.95533 -2.9748074 -0.69649382 -4.1601893 -4.0677392 -379.95533 0 140600 -379.95533 -379.95533 -0.13015704 -0.11317995 -0.18098959 -0.096301566 -379.95533 0 140700 -379.95533 -379.95533 -0.00059654131 -0.00073956688 -0.00062720396 -0.0004228531 -379.95533 0 140800 -379.95533 -379.95533 4.0685637e-08 5.0572918e-07 7.5442165e-08 -4.5911444e-07 -379.95533 0 140900 -379.95533 -379.95533 -2.010296e-09 -3.9110656e-09 1.6549099e-09 -3.7747322e-09 -379.95533 0 140911 -379.95533 -379.95533 1.054454e-09 9.0778563e-10 5.4831146e-10 1.7072648e-09 -379.95533 0 Loop time of 1.18369 on 1 procs for 534 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.95119088 -379.955329492 -379.955329492 Force two-norm initial, final = 0.80179 3.88263e-12 Force max component initial, final = 0.696107 1.49217e-12 Final line search alpha, max atom move = 1 1.49217e-12 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99957 | 0.99957 | 0.99957 | 0.0 | 84.44 Neigh | 0.07 | 0.07 | 0.07 | 0.0 | 5.91 Comm | 0.029549 | 0.029549 | 0.029549 | 0.0 | 2.50 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.06 Other | | 0.08376 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140911 -380.12553 -380.12553 -88.850766 447.542 89.604953 -803.69926 -380.12553 0 141000 -380.12922 -380.12922 12.823835 4.3987202 20.806827 13.265958 -380.12922 0 141100 -380.12924 -380.12924 -1.203739 -1.4568761 0.95398279 -3.1083237 -380.12924 0 141200 -380.12924 -380.12924 -0.83220703 0.55452778 -0.52242088 -2.528728 -380.12924 0 141300 -380.12924 -380.12924 0.0064924392 0.008760053 0.0021590899 0.0085581748 -380.12924 0 141400 -380.12924 -380.12924 0.0023684692 0.050875116 0.017453783 -0.061223491 -380.12924 0 141500 -380.12924 -380.12924 -0.0010402282 0.0029476822 -0.0027079206 -0.0033604461 -380.12924 0 141516 -380.12924 -380.12924 -0.00051674223 0.00015052202 -0.0028384599 0.0011377111 -380.12924 0 Loop time of 1.29904 on 1 procs for 605 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.125534848 -380.129242927 -380.129242927 Force two-norm initial, final = 0.832969 2.68604e-06 Force max component initial, final = 0.702161 2.47974e-06 Final line search alpha, max atom move = 1 2.47974e-06 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1183 | 1.1183 | 1.1183 | 0.0 | 86.09 Neigh | 0.055896 | 0.055896 | 0.055896 | 0.0 | 4.30 Comm | 0.031087 | 0.031087 | 0.031087 | 0.0 | 2.39 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.06 Other | | 0.09284 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 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 : 141516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141516 -380.28777 -380.28777 -136.73638 360.59501 107.44437 -878.24852 -380.28777 0 141600 -380.29112 -380.29112 -7.1845333 4.9275478 -51.385525 24.904377 -380.29112 0 141700 -380.29114 -380.29114 2.3487335 -0.83822651 0.94122152 6.9432056 -380.29114 0 141800 -380.29115 -380.29115 2.8769817 3.1525202 2.4688328 3.0095922 -380.29115 0 141900 -380.29115 -380.29115 0.2173202 -1.9593 2.409999 0.20126164 -380.29115 0 142000 -380.29115 -380.29115 -0.1425885 -0.11465731 -0.42858668 0.11547849 -380.29115 0 142028 -380.29115 -380.29115 -0.0013088096 -0.0012017971 0.0026309477 -0.0053555795 -380.29115 0 Loop time of 1.08009 on 1 procs for 512 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.287769344 -380.291152894 -380.291152894 Force two-norm initial, final = 0.855666 9.31531e-06 Force max component initial, final = 0.767217 4.68015e-06 Final line search alpha, max atom move = 1 4.68015e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9159 | 0.9159 | 0.9159 | 0.0 | 84.80 Neigh | 0.06214 | 0.06214 | 0.06214 | 0.0 | 5.75 Comm | 0.026289 | 0.026289 | 0.026289 | 0.0 | 2.43 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.06 Other | | 0.07498 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 142028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142028 -380.43156 -380.43156 -207.98812 131.56727 120.14168 -875.67329 -380.43156 0 142100 -380.43413 -380.43413 6.105817 8.2811968 7.0494804 2.986774 -380.43413 0 142200 -380.43417 -380.43417 -1.7349003 8.8808551 -10.768992 -3.3165635 -380.43417 0 142300 -380.43417 -380.43417 -0.2497854 0.57528647 -0.57963063 -0.74501205 -380.43417 0 142400 -380.43417 -380.43417 -0.074343199 -0.04316062 0.0017322674 -0.18160125 -380.43417 0 142500 -380.43417 -380.43417 -0.018216177 -0.034117553 -0.010829291 -0.0097016853 -380.43417 0 142600 -380.43417 -380.43417 -0.0011679096 0.0016162732 -0.0028607513 -0.0022592507 -380.43417 0 142700 -380.43417 -380.43417 -8.642854e-05 1.9368618e-05 0.00014939494 -0.00042804918 -380.43417 0 142800 -380.43417 -380.43417 -1.8925385e-09 -5.0875303e-07 -5.8383959e-07 1.086915e-06 -380.43417 0 142900 -380.43417 -380.43417 -8.1523981e-10 1.3370365e-08 -5.0090812e-09 -1.0807004e-08 -380.43417 0 142901 -380.43417 -380.43417 -9.5672713e-09 -1.8176365e-08 -1.6481073e-08 5.9556242e-09 -380.43417 0 Loop time of 1.84372 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 = -380.431559193 -380.434171922 -380.434171922 Force two-norm initial, final = 0.796871 2.21988e-11 Force max component initial, final = 0.764883 1.58712e-11 Final line search alpha, max atom move = 1 1.58712e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6154 | 1.6154 | 1.6154 | 0.0 | 87.62 Neigh | 0.049069 | 0.049069 | 0.049069 | 0.0 | 2.66 Comm | 0.043456 | 0.043456 | 0.043456 | 0.0 | 2.36 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0010836 | 0.0010836 | 0.0010836 | 0.0 | 0.06 Other | | 0.1345 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36006 ave 36006 max 36006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36006 Ave neighs/atom = 310.397 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 : 142901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142901 -380.55041 -380.55041 -254.31462 -130.45849 140.91033 -773.3957 -380.55041 0 143000 -380.55217 -380.55217 -5.5524369 -5.6148946 4.7763577 -15.818774 -380.55217 0 143100 -380.55218 -380.55218 -0.62909263 -1.7094855 -1.0185814 0.84078908 -380.55218 0 143200 -380.55218 -380.55218 0.86616519 0.72013962 0.97817329 0.90018267 -380.55218 0 143300 -380.55218 -380.55218 -0.11387546 -0.14614158 -0.055946251 -0.13953854 -380.55218 0 143400 -380.55218 -380.55218 0.0082483367 0.097029569 -0.0060111769 -0.066273382 -380.55218 0 143500 -380.55218 -380.55218 0.082342476 0.058108719 0.084985691 0.10393302 -380.55218 0 143600 -380.55218 -380.55218 0.01518116 -0.014531858 0.014983027 0.04509231 -380.55218 0 143700 -380.55218 -380.55218 -0.00022671632 -0.00015203369 -0.00068992214 0.00016180688 -380.55218 0 143800 -380.55218 -380.55218 -7.3841185e-05 -9.5364426e-05 -6.2264076e-05 -6.3895052e-05 -380.55218 0 143900 -380.55218 -380.55218 -8.8283899e-07 2.2966163e-06 -5.6160874e-06 6.709541e-07 -380.55218 0 143961 -380.55218 -380.55218 2.7558048e-08 2.527675e-08 3.6248579e-08 2.1148816e-08 -380.55218 0 Loop time of 2.25056 on 1 procs for 1060 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.550408357 -380.552180698 -380.552180698 Force two-norm initial, final = 0.707561 1.43214e-10 Force max component initial, final = 0.675449 3.16473e-11 Final line search alpha, max atom move = 1 3.16473e-11 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9543 | 1.9543 | 1.9543 | 0.0 | 86.84 Neigh | 0.07928 | 0.07928 | 0.07928 | 0.0 | 3.52 Comm | 0.053521 | 0.053521 | 0.053521 | 0.0 | 2.38 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.001364 | 0.001364 | 0.001364 | 0.0 | 0.06 Other | | 0.1619 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36018 ave 36018 max 36018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36018 Ave neighs/atom = 310.5 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143961 -380.6409 -380.6409 -305.82673 -414.09989 139.80609 -643.18638 -380.6409 0 144000 -380.64193 -380.64193 73.464154 37.948551 87.259867 95.184043 -380.64193 0 144100 -380.64209 -380.64209 26.232425 33.820596 30.747694 14.128984 -380.64209 0 144200 -380.64209 -380.64209 -0.045747381 -0.10785783 0.12451975 -0.15390406 -380.64209 0 144300 -380.64209 -380.64209 0.30926965 0.57528926 0.14745633 0.20506335 -380.64209 0 144400 -380.64209 -380.64209 0.00031580442 0.0023240946 0.00034764193 -0.0017243232 -380.64209 0 144500 -380.64209 -380.64209 7.1755712e-05 0.0002825438 4.3138762e-05 -0.00011041543 -380.64209 0 144600 -380.64209 -380.64209 2.4274046e-05 3.2206235e-05 2.0139116e-05 2.0476788e-05 -380.64209 0 144700 -380.64209 -380.64209 1.6438472e-06 2.3954597e-06 9.3969428e-07 1.5963876e-06 -380.64209 0 144800 -380.64209 -380.64209 -1.4729583e-08 -1.8436009e-08 -5.2517662e-09 -2.0500974e-08 -380.64209 0 144846 -380.64209 -380.64209 7.835633e-09 6.8805684e-09 1.1024121e-08 5.6022098e-09 -380.64209 0 Loop time of 1.93194 on 1 procs for 885 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.640901221 -380.642093294 -380.642093294 Force two-norm initial, final = 0.686499 1.25638e-11 Force max component initial, final = 0.561634 9.6221e-12 Final line search alpha, max atom move = 1 9.6221e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.64 | 1.64 | 1.64 | 0.0 | 84.89 Neigh | 0.10652 | 0.10652 | 0.10652 | 0.0 | 5.51 Comm | 0.047301 | 0.047301 | 0.047301 | 0.0 | 2.45 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0011554 | 0.0011554 | 0.0011554 | 0.0 | 0.06 Other | | 0.1367 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36066 ave 36066 max 36066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36066 Ave neighs/atom = 310.914 Neighbor list builds = 124 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144846 -380.70319 -380.70319 -299.8414 -602.8176 173.56225 -470.26885 -380.70319 0 144900 -380.70385 -380.70385 1.5017065 -16.421139 14.31414 6.6121183 -380.70385 0 145000 -380.70388 -380.70388 1.4297124 2.0482682 -3.7943073 6.0351765 -380.70388 0 145100 -380.70388 -380.70388 0.15903848 0.10751713 0.33981099 0.02978731 -380.70388 0 145200 -380.70388 -380.70388 0.00016043981 0.00018208629 0.00023558989 6.3643231e-05 -380.70388 0 145300 -380.70388 -380.70388 3.4411351e-06 4.1738802e-06 6.3783036e-07 5.5116945e-06 -380.70388 0 145381 -380.70388 -380.70388 -2.0279899e-05 -2.0559729e-05 -1.6313158e-05 -2.396681e-05 -380.70388 0 Loop time of 1.13783 on 1 procs for 535 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.703191468 -380.703883943 -380.703883943 Force two-norm initial, final = 0.68808 3.10703e-08 Force max component initial, final = 0.526273 2.09227e-08 Final line search alpha, max atom move = 1 2.09227e-08 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99617 | 0.99617 | 0.99617 | 0.0 | 87.55 Neigh | 0.031051 | 0.031051 | 0.031051 | 0.0 | 2.73 Comm | 0.02681 | 0.02681 | 0.02681 | 0.0 | 2.36 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.06 Other | | 0.083 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 145381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145381 -380.73825 -380.73825 -225.01039 -650.63927 246.80045 -271.19233 -380.73825 0 145400 -380.73855 -380.73855 -13.462019 -4.9819303 -9.6737139 -25.730414 -380.73855 0 145500 -380.73859 -380.73859 4.4035348 3.991454 7.0704299 2.1487205 -380.73859 0 145600 -380.7386 -380.7386 -1.8124366 -2.8356693 -2.3053898 -0.2962507 -380.7386 0 145700 -380.7386 -380.7386 -0.0021830929 -0.0043494301 -0.010266286 0.0080664375 -380.7386 0 145743 -380.7386 -380.7386 -0.00012497686 0.00061280701 -0.0010594227 7.1685134e-05 -380.7386 0 Loop time of 0.805316 on 1 procs for 362 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.738250689 -380.738596705 -380.738596705 Force two-norm initial, final = 0.653115 3.57739e-06 Force max component initial, final = 0.567903 9.24269e-07 Final line search alpha, max atom move = 1 9.24269e-07 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66266 | 0.66266 | 0.66266 | 0.0 | 82.29 Neigh | 0.066142 | 0.066142 | 0.066142 | 0.0 | 8.21 Comm | 0.0208 | 0.0208 | 0.0208 | 0.0 | 2.58 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.06 Other | | 0.0551 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 145743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145743 -380.74735 -380.74735 -89.409984 -537.23611 335.22253 -66.216376 -380.74735 0 145800 -380.74751 -380.74751 2.741181 -1.1448071 1.0967072 8.2716431 -380.74751 0 145900 -380.74751 -380.74751 -0.53777429 2.4090977 1.2829404 -5.305361 -380.74751 0 146000 -380.74751 -380.74751 -0.5860727 -2.1554793 -1.8787778 2.276039 -380.74751 0 146100 -380.74751 -380.74751 -0.43866356 0.086467282 -0.31618864 -1.0862693 -380.74751 0 146200 -380.74751 -380.74751 0.026399731 0.033457213 0.030266254 0.015475725 -380.74751 0 146300 -380.74751 -380.74751 -1.7250008e-05 1.1273293e-05 -8.3015654e-05 1.9992335e-05 -380.74751 0 146400 -380.74751 -380.74751 1.8955921e-07 -1.4925848e-08 5.910155e-07 -7.4120323e-09 -380.74751 0 146500 -380.74751 -380.74751 1.4737712e-08 -2.0272256e-07 1.0342339e-07 1.435123e-07 -380.74751 0 146600 -380.74751 -380.74751 8.2997281e-09 1.0295063e-08 3.3819925e-09 1.1222129e-08 -380.74751 0 146700 -380.74751 -380.74751 -7.3105624e-09 -8.9821806e-09 -9.7787813e-09 -3.1707253e-09 -380.74751 0 146716 -380.74751 -380.74751 1.1298895e-09 -4.4932014e-10 3.6065988e-10 3.4783289e-09 -380.74751 0 Loop time of 1.98407 on 1 procs for 973 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.747346789 -380.747512516 -380.747512516 Force two-norm initial, final = 0.555869 3.36415e-12 Force max component initial, final = 0.468845 3.03536e-12 Final line search alpha, max atom move = 1 3.03536e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7729 | 1.7729 | 1.7729 | 0.0 | 89.36 Neigh | 0.017327 | 0.017327 | 0.017327 | 0.0 | 0.87 Comm | 0.04511 | 0.04511 | 0.04511 | 0.0 | 2.27 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.0012043 | 0.0012043 | 0.0012043 | 0.0 | 0.06 Other | | 0.1472 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 146716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146716 -380.71817 -380.71817 190.10057 114.90781 229.31423 226.07968 -380.71817 0 146800 -380.71829 -380.71829 -0.33766266 -4.6186783 1.255329 2.3503613 -380.71829 0 146900 -380.71829 -380.71829 -1.0665033 -1.4841379 -0.77528522 -0.94008673 -380.71829 0 147000 -380.71829 -380.71829 -0.017176109 0.19822707 -0.20697572 -0.042779675 -380.71829 0 147100 -380.71829 -380.71829 -0.0076089832 0.0063697752 0.0013222761 -0.030519001 -380.71829 0 147200 -380.71829 -380.71829 0.00011944942 0.00012766026 0.00015674211 7.3945878e-05 -380.71829 0 147300 -380.71829 -380.71829 -3.2201189e-09 -1.1007128e-08 5.6259132e-09 -4.2791421e-09 -380.71829 0 147328 -380.71829 -380.71829 9.0822447e-09 1.3120609e-08 1.3211592e-08 9.1453325e-10 -380.71829 0 Loop time of 1.27819 on 1 procs for 612 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.718172517 -380.71829161 -380.71829161 Force two-norm initial, final = 0.299817 8.65508e-11 Force max component initial, final = 0.20011 1.82846e-11 Final line search alpha, max atom move = 1 1.82846e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1268 | 1.1268 | 1.1268 | 0.0 | 88.15 Neigh | 0.026855 | 0.026855 | 0.026855 | 0.0 | 2.10 Comm | 0.029785 | 0.029785 | 0.029785 | 0.0 | 2.33 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.06 Other | | 0.09379 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 147328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147328 -380.6998 -380.6998 52.718689 -340.548 369.39886 129.30521 -380.6998 0 147400 -380.69993 -380.69993 -0.076056075 -1.5657831 0.045477617 1.2921373 -380.69993 0 147500 -380.69993 -380.69993 -0.96736102 -1.8073038 0.14581812 -1.2405974 -380.69993 0 147600 -380.69993 -380.69993 0.15253 0.18593943 0.063606435 0.20804412 -380.69993 0 147700 -380.69993 -380.69993 0.032664018 0.081362978 -0.057501823 0.074130899 -380.69993 0 147800 -380.69993 -380.69993 2.9758725e-05 4.3767626e-05 8.0403873e-06 3.7468162e-05 -380.69993 0 147900 -380.69993 -380.69993 2.9653212e-07 4.358171e-07 1.5884536e-07 2.9493391e-07 -380.69993 0 148000 -380.69993 -380.69993 -6.2754111e-08 -3.9690106e-09 -2.3694387e-07 5.2650545e-08 -380.69993 0 148100 -380.69993 -380.69993 -4.5160097e-09 2.1562203e-08 -2.6794814e-08 -8.3154179e-09 -380.69993 0 148115 -380.69993 -380.69993 -1.5120297e-09 2.0295777e-09 1.2887757e-09 -7.8544423e-09 -380.69993 0 Loop time of 1.64977 on 1 procs for 787 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.699797532 -380.69992989 -380.69992989 Force two-norm initial, final = 0.453128 8.14972e-12 Force max component initial, final = 0.322395 6.85491e-12 Final line search alpha, max atom move = 1 6.85491e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.467 | 1.467 | 1.467 | 0.0 | 88.92 Neigh | 0.021571 | 0.021571 | 0.021571 | 0.0 | 1.31 Comm | 0.037769 | 0.037769 | 0.037769 | 0.0 | 2.29 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 0.06 Other | | 0.1222 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 148115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148115 -380.65861 -380.65861 198.82189 -124.44037 420.29648 300.60958 -380.65861 0 148200 -380.65887 -380.65887 0.58879354 -2.4551533 -0.01093512 4.232469 -380.65887 0 148300 -380.65887 -380.65887 -0.24388059 -0.14259437 -1.6188488 1.0298014 -380.65887 0 148400 -380.65887 -380.65887 1.7513737 1.8678725 0.96185986 2.4243887 -380.65887 0 148500 -380.65887 -380.65887 -0.10856704 -0.10466587 -0.11108796 -0.10994729 -380.65887 0 148600 -380.65887 -380.65887 0.0030031964 -0.00049666338 0.003234307 0.0062719455 -380.65887 0 148631 -380.65887 -380.65887 0.00024289004 0.00026951718 -0.00010329585 0.0005624488 -380.65887 0 Loop time of 1.08624 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 = -380.658610566 -380.658873749 -380.658873749 Force two-norm initial, final = 0.465871 1.91384e-06 Force max component initial, final = 0.36683 4.90916e-07 Final line search alpha, max atom move = 1 4.90916e-07 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9604 | 0.9604 | 0.9604 | 0.0 | 88.42 Neigh | 0.020577 | 0.020577 | 0.020577 | 0.0 | 1.89 Comm | 0.025198 | 0.025198 | 0.025198 | 0.0 | 2.32 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.07 Other | | 0.07922 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 148631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148631 -380.59975 -380.59975 316.66936 30.252731 438.53031 481.22506 -380.59975 0 148700 -380.60042 -380.60042 6.6907349 -0.76088798 4.4011909 16.431902 -380.60042 0 148800 -380.60043 -380.60043 -4.6439636 -2.9799969 -7.0773716 -3.8745224 -380.60043 0 148900 -380.60044 -380.60044 -1.663309 -2.3216205 -2.4681276 -0.20017908 -380.60044 0 149000 -380.60044 -380.60044 -0.84469298 -0.63211243 -1.0518583 -0.8501082 -380.60044 0 149100 -380.60044 -380.60044 -0.012223415 -0.014491791 -0.017578569 -0.0045998858 -380.60044 0 149200 -380.60044 -380.60044 -0.018739568 -0.024665631 -0.0053250324 -0.026228039 -380.60044 0 149300 -380.60044 -380.60044 -0.0034498416 -0.0053532077 -0.00031626047 -0.0046800567 -380.60044 0 149378 -380.60044 -380.60044 -1.2386211e-06 -2.3861102e-05 -2.4292824e-05 4.4438063e-05 -380.60044 0 Loop time of 1.54989 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 = -380.599751373 -380.600435621 -380.600435621 Force two-norm initial, final = 0.574784 4.94578e-08 Force max component initial, final = 0.420063 3.87922e-08 Final line search alpha, max atom move = 1 3.87922e-08 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3597 | 1.3597 | 1.3597 | 0.0 | 87.73 Neigh | 0.041854 | 0.041854 | 0.041854 | 0.0 | 2.70 Comm | 0.036077 | 0.036077 | 0.036077 | 0.0 | 2.33 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.06 Other | | 0.1111 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36066 ave 36066 max 36066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36066 Ave neighs/atom = 310.914 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 : 149378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149378 -380.53236 -380.53236 332.74699 -13.847963 399.35517 612.73377 -380.53236 0 149400 -380.53349 -380.53349 1.7122563 -3.8097557 25.865282 -16.918757 -380.53349 0 149500 -380.53363 -380.53363 -1.204814 -1.5131875 -10.042404 7.94115 -380.53363 0 149600 -380.53363 -380.53363 0.42351297 0.36775448 -0.51976147 1.4225459 -380.53363 0 149700 -380.53363 -380.53363 -0.12825516 -0.67921755 -0.61111323 0.90556531 -380.53363 0 149800 -380.53363 -380.53363 -0.004013909 -0.015521862 -0.0047244994 0.0082046346 -380.53363 0 149900 -380.53363 -380.53363 -0.007656138 0.025402084 -0.019849115 -0.028521384 -380.53363 0 150000 -380.53363 -380.53363 -0.00033059147 -0.00087568093 -0.00016958454 5.3491067e-05 -380.53363 0 150100 -380.53363 -380.53363 -4.0712976e-07 -2.1436196e-05 2.1145733e-05 -9.3092659e-07 -380.53363 0 150200 -380.53363 -380.53363 1.3525031e-08 1.0054784e-08 1.6122928e-08 1.4397382e-08 -380.53363 0 150300 -380.53363 -380.53363 -3.2124463e-09 -1.5827428e-10 -3.2279429e-09 -6.2511216e-09 -380.53363 0 150327 -380.53363 -380.53363 -3.2562405e-09 -3.1100098e-09 -5.1607683e-09 -1.4979433e-09 -380.53363 0 Loop time of 1.98508 on 1 procs for 949 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.532357342 -380.533632974 -380.533632974 Force two-norm initial, final = 0.649079 5.85673e-12 Force max component initial, final = 0.534971 4.50632e-12 Final line search alpha, max atom move = 1 4.50632e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7388 | 1.7388 | 1.7388 | 0.0 | 87.59 Neigh | 0.056775 | 0.056775 | 0.056775 | 0.0 | 2.86 Comm | 0.045934 | 0.045934 | 0.045934 | 0.0 | 2.31 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0011845 | 0.0011845 | 0.0011845 | 0.0 | 0.06 Other | | 0.1422 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36022 ave 36022 max 36022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36022 Ave neighs/atom = 310.534 Neighbor list builds = 65 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150327 -380.46497 -380.46497 217.79367 -255.66852 316.55757 592.49194 -380.46497 0 150400 -380.46626 -380.46626 -1.7052464 2.9203827 -8.769087 0.73296515 -380.46626 0 150500 -380.46628 -380.46628 2.0656896 3.939211 2.605832 -0.34797414 -380.46628 0 150600 -380.46628 -380.46628 0.054288561 -0.070297211 0.042286323 0.19087657 -380.46628 0 150683 -380.46628 -380.46628 -0.0019485236 -0.012901554 -0.031156384 0.038212367 -380.46628 0 Loop time of 0.771477 on 1 procs for 356 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 = -380.464970742 -380.466282398 -380.466282398 Force two-norm initial, final = 0.638011 4.46172e-05 Force max component initial, final = 0.517418 3.33666e-05 Final line search alpha, max atom move = 1 3.33666e-05 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65561 | 0.65561 | 0.65561 | 0.0 | 84.98 Neigh | 0.042363 | 0.042363 | 0.042363 | 0.0 | 5.49 Comm | 0.018993 | 0.018993 | 0.018993 | 0.0 | 2.46 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.07 Other | | 0.05391 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150683 -380.40319 -380.40319 76.715593 -469.87384 224.72293 475.29769 -380.40319 0 150700 -380.40392 -380.40392 26.559701 8.6579137 54.764035 16.257155 -380.40392 0 150800 -380.4041 -380.4041 0.57959046 2.9676449 -6.6116308 5.3827572 -380.4041 0 150900 -380.4041 -380.4041 0.052691653 0.02835855 0.22670057 -0.096984165 -380.4041 0 151000 -380.4041 -380.4041 -0.00098968464 -0.001944342 -0.0012660022 0.00024129025 -380.4041 0 151100 -380.4041 -380.4041 -5.0306728e-05 0.00014236976 -3.0981861e-05 -0.00026230808 -380.4041 0 151200 -380.4041 -380.4041 -3.5844276e-06 -6.1213924e-06 -2.4167397e-06 -2.2151508e-06 -380.4041 0 151287 -380.4041 -380.4041 -2.2533351e-09 1.2618972e-09 -1.1057557e-09 -6.9161467e-09 -380.4041 0 Loop time of 1.29565 on 1 procs for 604 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.403191562 -380.404098871 -380.404098871 Force two-norm initial, final = 0.622205 1.35689e-11 Force max component initial, final = 0.41514 6.03962e-12 Final line search alpha, max atom move = 1 6.03962e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1316 | 1.1316 | 1.1316 | 0.0 | 87.33 Neigh | 0.039991 | 0.039991 | 0.039991 | 0.0 | 3.09 Comm | 0.030244 | 0.030244 | 0.030244 | 0.0 | 2.33 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.06 Other | | 0.09287 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 151287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151287 -380.354 -380.354 20.265461 -427.40095 141.17265 347.02469 -380.354 0 151300 -380.35438 -380.35438 -5.6345382 -5.0531808 -8.8435451 -3.0068887 -380.35438 0 151400 -380.35449 -380.35449 -3.2394936 -5.0953447 -3.0337297 -1.5894063 -380.35449 0 151500 -380.35449 -380.35449 -0.15879432 -0.2960362 -0.31810174 0.13775499 -380.35449 0 151600 -380.35449 -380.35449 -0.8070492 -0.85479193 -0.86983546 -0.69652022 -380.35449 0 151700 -380.35449 -380.35449 0.065067644 0.096747539 -0.018611547 0.11706694 -380.35449 0 151800 -380.35449 -380.35449 0.0008936047 0.0005188705 0.00099930688 0.0011626367 -380.35449 0 151900 -380.35449 -380.35449 2.2553209e-06 7.6902819e-06 -2.0440785e-05 1.9516466e-05 -380.35449 0 152000 -380.35449 -380.35449 -6.3582293e-09 -5.3516348e-08 -4.0019187e-08 7.4460847e-08 -380.35449 0 152100 -380.35449 -380.35449 -1.6037591e-08 -1.4756856e-09 -1.038841e-08 -3.6248678e-08 -380.35449 0 152155 -380.35449 -380.35449 5.4960195e-10 -3.1139254e-09 -3.686492e-09 8.4492232e-09 -380.35449 0 Loop time of 1.79623 on 1 procs for 868 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.353996032 -380.354492191 -380.354492191 Force two-norm initial, final = 0.500234 8.74519e-12 Force max component initial, final = 0.373333 7.37908e-12 Final line search alpha, max atom move = 1 7.37908e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6033 | 1.6033 | 1.6033 | 0.0 | 89.26 Neigh | 0.019724 | 0.019724 | 0.019724 | 0.0 | 1.10 Comm | 0.040587 | 0.040587 | 0.040587 | 0.0 | 2.26 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.0011327 | 0.0011327 | 0.0011327 | 0.0 | 0.06 Other | | 0.1312 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 152155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152155 -380.32554 -380.32554 2.1816952 -236.44536 54.300172 188.69028 -380.32554 0 152200 -380.32568 -380.32568 0.26517062 -1.5579455 4.81946 -2.4660027 -380.32568 0 152300 -380.32569 -380.32569 -0.55097335 -0.027603076 -1.4776197 -0.14769732 -380.32569 0 152400 -380.32569 -380.32569 -0.020468509 0.034586826 -0.081948326 -0.014044027 -380.32569 0 152500 -380.32569 -380.32569 -0.016120456 -0.030116976 -0.014247417 -0.0039969764 -380.32569 0 152600 -380.32569 -380.32569 0.00012009247 5.5254532e-05 0.00019170661 0.00011331627 -380.32569 0 152643 -380.32569 -380.32569 -1.5752068e-06 -1.3439729e-06 1.2767468e-05 -1.6149116e-05 -380.32569 0 Loop time of 1.06704 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 = -380.325544203 -380.325692747 -380.325692747 Force two-norm initial, final = 0.270296 1.93216e-08 Force max component initial, final = 0.206542 1.41053e-08 Final line search alpha, max atom move = 1 1.41053e-08 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93359 | 0.93359 | 0.93359 | 0.0 | 87.49 Neigh | 0.030499 | 0.030499 | 0.030499 | 0.0 | 2.86 Comm | 0.025037 | 0.025037 | 0.025037 | 0.0 | 2.35 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.06 Other | | 0.07718 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 152643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152643 -380.32241 -380.32241 -23.622958 -11.146902 -41.274026 -18.447945 -380.32241 0 152700 -380.32244 -380.32244 8.3412777 -2.8456681 15.080819 12.788682 -380.32244 0 152800 -380.32244 -380.32244 5.6030651 7.6340512 -0.28040115 9.4555452 -380.32244 0 152900 -380.32244 -380.32244 0.51526757 -0.013184226 1.1233761 0.43561082 -380.32244 0 153000 -380.32244 -380.32244 -0.0070032945 -0.0091757623 -0.0019817339 -0.0098523872 -380.32244 0 153100 -380.32244 -380.32244 0.00021269362 0.00025180254 0.00026386496 0.00012241335 -380.32244 0 153200 -380.32244 -380.32244 2.9109549e-05 6.5802273e-06 3.6788804e-05 4.3959615e-05 -380.32244 0 153262 -380.32244 -380.32244 6.0856262e-07 1.5928834e-06 -3.9188801e-06 4.1516846e-06 -380.32244 0 Loop time of 1.3524 on 1 procs for 619 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.322406168 -380.322443001 -380.322443001 Force two-norm initial, final = 0.0443533 5.21457e-09 Force max component initial, final = 0.0360546 3.62661e-09 Final line search alpha, max atom move = 1 3.62661e-09 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1929 | 1.1929 | 1.1929 | 0.0 | 88.21 Neigh | 0.029547 | 0.029547 | 0.029547 | 0.0 | 2.18 Comm | 0.031243 | 0.031243 | 0.031243 | 0.0 | 2.31 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.06 Other | | 0.09776 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 153262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153262 -380.34402 -380.34402 -60.10593 200.35021 -138.23491 -242.43309 -380.34402 0 153300 -380.34428 -380.34428 -0.24874632 -2.2913536 3.2361765 -1.6910618 -380.34428 0 153400 -380.3443 -380.3443 2.4471523 2.1354397 3.8228031 1.383214 -380.3443 0 153500 -380.3443 -380.3443 -0.55606389 -0.058585919 -0.95954865 -0.6500571 -380.3443 0 153600 -380.3443 -380.3443 0.036256331 0.26205788 0.10034088 -0.25362977 -380.3443 0 153700 -380.3443 -380.3443 0.023451854 -0.033722023 0.083002041 0.021075545 -380.3443 0 153800 -380.3443 -380.3443 0.0058041901 0.0041587937 0.008779012 0.0044747646 -380.3443 0 153900 -380.3443 -380.3443 0.0022005929 0.0067481001 -0.0014339752 0.001287654 -380.3443 0 153971 -380.3443 -380.3443 -0.00030866934 0.0015712776 -0.0025294065 3.2120871e-05 -380.3443 0 Loop time of 1.51259 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.344016625 -380.344300175 -380.344300175 Force two-norm initial, final = 0.304206 2.6297e-06 Force max component initial, final = 0.211771 2.2095e-06 Final line search alpha, max atom move = 1 2.2095e-06 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.338 | 1.338 | 1.338 | 0.0 | 88.46 Neigh | 0.030783 | 0.030783 | 0.030783 | 0.0 | 2.04 Comm | 0.034502 | 0.034502 | 0.034502 | 0.0 | 2.28 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.06 Other | | 0.1083 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153971 -380.38559 -380.38559 -115.84838 329.29212 -232.12862 -444.70866 -380.38559 0 154000 -380.38631 -380.38631 -9.8130453 -11.204771 -15.837962 -2.3964028 -380.38631 0 154100 -380.38638 -380.38638 -7.7009793 -9.8864098 -4.9860341 -8.2304941 -380.38638 0 154200 -380.38638 -380.38638 0.65885889 -0.056506949 1.7331215 0.29996208 -380.38638 0 154280 -380.38638 -380.38638 0.05584177 0.059695907 0.01063649 0.097192913 -380.38638 0 Loop time of 0.682645 on 1 procs for 309 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.385590757 -380.38637865 -380.38637865 Force two-norm initial, final = 0.530641 0.000104359 Force max component initial, final = 0.38844 8.49061e-05 Final line search alpha, max atom move = 1 8.49061e-05 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58318 | 0.58318 | 0.58318 | 0.0 | 85.43 Neigh | 0.035821 | 0.035821 | 0.035821 | 0.0 | 5.25 Comm | 0.016232 | 0.016232 | 0.016232 | 0.0 | 2.38 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.06 Other | | 0.04693 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154280 -380.44112 -380.44112 -236.1482 238.60531 -331.05043 -615.99948 -380.44112 0 154300 -380.44221 -380.44221 25.071878 -1.3004472 -72.289384 148.80547 -380.44221 0 154400 -380.4425 -380.4425 -0.70106429 0.2685425 -0.69123802 -1.6804973 -380.4425 0 154500 -380.4425 -380.4425 0.7290645 1.4235178 0.16596155 0.5977141 -380.4425 0 154600 -380.4425 -380.4425 0.37677383 0.12181977 0.52601498 0.48248673 -380.4425 0 154700 -380.4425 -380.4425 0.0043511777 -0.00027478516 0.0062823415 0.0070459768 -380.4425 0 154726 -380.4425 -380.4425 0.00025464648 0.00054453033 0.00050313147 -0.00028372235 -380.4425 0 Loop time of 1.01794 on 1 procs for 446 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.44112018 -380.442501554 -380.442501554 Force two-norm initial, final = 0.655427 7.74601e-07 Force max component initial, final = 0.538 4.75393e-07 Final line search alpha, max atom move = 1 4.75393e-07 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86424 | 0.86424 | 0.86424 | 0.0 | 84.90 Neigh | 0.057589 | 0.057589 | 0.057589 | 0.0 | 5.66 Comm | 0.024447 | 0.024447 | 0.024447 | 0.0 | 2.40 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.06 Other | | 0.07093 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 154726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154726 -380.50536 -380.50536 -353.17997 56.234855 -427.40411 -688.37066 -380.50536 0 154800 -380.50687 -380.50687 -15.714329 -13.578697 -18.782982 -14.781309 -380.50687 0 154900 -380.50691 -380.50691 1.3247928 1.566869 2.99676 -0.58925065 -380.50691 0 155000 -380.50691 -380.50691 -0.1576487 0.071396498 -0.0085555695 -0.53578704 -380.50691 0 155100 -380.50691 -380.50691 -0.18729518 -0.31269583 0.02800155 -0.27719125 -380.50691 0 155200 -380.50691 -380.50691 -0.0069028023 0.086522301 -0.046303574 -0.060927134 -380.50691 0 155300 -380.50691 -380.50691 0.0048217479 0.040875926 -0.012495015 -0.013915668 -380.50691 0 155400 -380.50691 -380.50691 -0.007596389 -0.024052191 0.014857256 -0.013594232 -380.50691 0 155493 -380.50691 -380.50691 -0.0020636666 -0.0040016729 -0.00090123525 -0.0012880917 -380.50691 0 Loop time of 1.69014 on 1 procs for 767 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.505356448 -380.506912664 -380.506912664 Force two-norm initial, final = 0.720647 3.855e-06 Force max component initial, final = 0.601095 3.49294e-06 Final line search alpha, max atom move = 1 3.49294e-06 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4694 | 1.4694 | 1.4694 | 0.0 | 86.94 Neigh | 0.06122 | 0.06122 | 0.06122 | 0.0 | 3.62 Comm | 0.039404 | 0.039404 | 0.039404 | 0.0 | 2.33 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.06 Other | | 0.119 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 155493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155493 -380.56959 -380.56959 -348.57694 20.352222 -493.74264 -572.34038 -380.56959 0 155500 -380.57023 -380.57023 19.960175 -10.567393 36.543642 33.904277 -380.57023 0 155600 -380.57053 -380.57053 0.054275693 0.080005254 -0.044873671 0.1276955 -380.57053 0 155700 -380.57053 -380.57053 -0.54580046 -2.3397379 0.098326653 0.60400983 -380.57053 0 155800 -380.57053 -380.57053 -0.010290936 -0.0040353586 -0.010542096 -0.016295354 -380.57053 0 155900 -380.57053 -380.57053 1.0131934e-07 -1.3843563e-05 -5.9192192e-06 2.006674e-05 -380.57053 0 155974 -380.57053 -380.57053 -5.9570956e-08 -5.1030289e-08 -3.4227605e-08 -9.3454974e-08 -380.57053 0 Loop time of 1.04444 on 1 procs for 481 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.569589158 -380.57053106 -380.57053106 Force two-norm initial, final = 0.667676 9.8775e-11 Force max component initial, final = 0.499651 8.15821e-11 Final line search alpha, max atom move = 1 8.15821e-11 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91118 | 0.91118 | 0.91118 | 0.0 | 87.24 Neigh | 0.0351 | 0.0351 | 0.0351 | 0.0 | 3.36 Comm | 0.024186 | 0.024186 | 0.024186 | 0.0 | 2.32 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.06 Other | | 0.07321 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 155974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155974 -380.62063 -380.62063 -218.01454 194.49581 -499.80206 -348.73735 -380.62063 0 156000 -380.62095 -380.62095 15.9048 3.3106886 -38.448573 82.852284 -380.62095 0 156100 -380.62098 -380.62098 -7.2802325 -4.8166549 -8.3490968 -8.6749458 -380.62098 0 156200 -380.62098 -380.62098 -1.1598543 -1.6142949 0.37438694 -2.2396548 -380.62098 0 156300 -380.62099 -380.62099 1.3338132 1.2507526 1.4948864 1.2558006 -380.62099 0 156400 -380.62099 -380.62099 -0.005627085 0.041309947 -0.042743642 -0.01544756 -380.62099 0 156500 -380.62099 -380.62099 -4.7445089e-05 9.9196248e-05 -0.00046487781 0.00022334629 -380.62099 0 156600 -380.62099 -380.62099 -0.00028297792 -0.00017869665 -0.00032779566 -0.00034244145 -380.62099 0 156700 -380.62099 -380.62099 4.7577232e-08 2.8703577e-06 2.0433639e-06 -4.7709899e-06 -380.62099 0 156733 -380.62099 -380.62099 -3.5521138e-09 -2.7044679e-07 -3.1737474e-07 5.7716519e-07 -380.62099 0 Loop time of 1.60289 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 = -380.620626816 -380.620985166 -380.620985166 Force two-norm initial, final = 0.560807 6.23489e-10 Force max component initial, final = 0.436227 5.03732e-10 Final line search alpha, max atom move = 1 5.03732e-10 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4211 | 1.4211 | 1.4211 | 0.0 | 88.66 Neigh | 0.031143 | 0.031143 | 0.031143 | 0.0 | 1.94 Comm | 0.03602 | 0.03602 | 0.03602 | 0.0 | 2.25 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.01 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.06 Other | | 0.1134 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 156733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156733 -380.64861 -380.64861 -62.889258 412.62718 -462.14781 -139.14715 -380.64861 0 156800 -380.64879 -380.64879 -1.5492023 -3.6195657 0.92308279 -1.951124 -380.64879 0 156900 -380.64879 -380.64879 -0.51916147 -0.79933679 -1.4307147 0.67256704 -380.64879 0 157000 -380.64879 -380.64879 0.4939888 -0.96283452 0.33593652 2.1088644 -380.64879 0 157100 -380.64879 -380.64879 -0.12230182 -0.10994912 -0.10981238 -0.14714395 -380.64879 0 157200 -380.64879 -380.64879 7.8645565e-06 0.00019509402 -3.7631416e-05 -0.00013386893 -380.64879 0 157300 -380.64879 -380.64879 2.528203e-08 1.2616994e-07 -3.712829e-08 -1.319556e-08 -380.64879 0 157400 -380.64879 -380.64879 -2.2404947e-10 3.1789026e-08 -3.7769586e-08 5.3084116e-09 -380.64879 0 157465 -380.64879 -380.64879 -4.4210582e-09 -2.5643681e-08 7.447786e-09 4.9327206e-09 -380.64879 0 Loop time of 1.54488 on 1 procs for 732 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.648605173 -380.648789679 -380.648789679 Force two-norm initial, final = 0.554512 2.37419e-11 Force max component initial, final = 0.403307 2.23701e-11 Final line search alpha, max atom move = 1 2.23701e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3875 | 1.3875 | 1.3875 | 0.0 | 89.81 Neigh | 0.010514 | 0.010514 | 0.010514 | 0.0 | 0.68 Comm | 0.034164 | 0.034164 | 0.034164 | 0.0 | 2.21 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.06 Other | | 0.1116 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 157465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157465 -380.64938 -380.64938 86.085366 592.76199 -399.78625 65.280364 -380.64938 0 157500 -380.64957 -380.64957 -24.545992 -23.155288 -29.313931 -21.168757 -380.64957 0 157600 -380.64958 -380.64958 0.29345665 2.1787837 -1.2628595 -0.035554232 -380.64958 0 157700 -380.64958 -380.64958 0.083089213 0.11042998 0.22664526 -0.087807601 -380.64958 0 157800 -380.64958 -380.64958 0.098607556 0.19956861 0.43274621 -0.33649215 -380.64958 0 157900 -380.64958 -380.64958 -0.0095218522 -0.010556276 -0.0083919078 -0.0096173734 -380.64958 0 158000 -380.64958 -380.64958 0.0018384335 0.0013259698 0.0020443087 0.0021450221 -380.64958 0 158100 -380.64958 -380.64958 2.1008915e-05 1.2392268e-05 2.1286135e-05 2.9348342e-05 -380.64958 0 158200 -380.64958 -380.64958 1.6003911e-08 3.1807762e-08 3.9520549e-09 1.2251915e-08 -380.64958 0 158300 -380.64958 -380.64958 -1.2617187e-09 -2.8397094e-09 9.9513643e-10 -1.9405833e-09 -380.64958 0 158353 -380.64958 -380.64958 -3.0907272e-08 -3.4761873e-08 -2.7589459e-08 -3.0370486e-08 -380.64958 0 Loop time of 1.82065 on 1 procs for 888 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.649376551 -380.649577083 -380.649577083 Force two-norm initial, final = 0.626758 4.70424e-11 Force max component initial, final = 0.517271 3.0324e-11 Final line search alpha, max atom move = 1 3.0324e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.64 | 1.64 | 1.64 | 0.0 | 90.08 Neigh | 0.0095282 | 0.0095282 | 0.0095282 | 0.0 | 0.52 Comm | 0.039907 | 0.039907 | 0.039907 | 0.0 | 2.19 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.0010715 | 0.0010715 | 0.0010715 | 0.0 | 0.06 Other | | 0.1299 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 158353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158353 -380.62197 -380.62197 201.95686 673.61338 -328.75887 261.01606 -380.62197 0 158400 -380.62231 -380.62231 -7.8486613 -3.3773447 -3.1330181 -17.035621 -380.62231 0 158500 -380.62232 -380.62232 -2.3312161 0.73047925 -5.8651922 -1.8589353 -380.62232 0 158600 -380.62232 -380.62232 -1.3160756 -1.2345559 -0.19182904 -2.5218419 -380.62232 0 158700 -380.62232 -380.62232 -0.040159278 0.042097866 -0.20611718 0.043541483 -380.62232 0 158800 -380.62232 -380.62232 -0.0030607204 0.0031860394 -0.0075320792 -0.0048361214 -380.62232 0 158900 -380.62232 -380.62232 -0.0035787699 -0.0041037465 -0.0040630071 -0.0025695559 -380.62232 0 159000 -380.62232 -380.62232 -0.00075821153 -0.0010144924 -0.00073578423 -0.00052435793 -380.62232 0 159008 -380.62232 -380.62232 -0.00025434159 0.00014429622 -0.0008263335 -8.0987472e-05 -380.62232 0 Loop time of 1.40541 on 1 procs for 655 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.621968317 -380.622321676 -380.622321676 Force two-norm initial, final = 0.69387 7.43511e-07 Force max component initial, final = 0.587858 7.21488e-07 Final line search alpha, max atom move = 1 7.21488e-07 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2457 | 1.2457 | 1.2457 | 0.0 | 88.64 Neigh | 0.02685 | 0.02685 | 0.02685 | 0.0 | 1.91 Comm | 0.031716 | 0.031716 | 0.031716 | 0.0 | 2.26 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.06 Other | | 0.1001 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159008 -380.56697 -380.56697 256.06908 614.41743 -268.73972 422.52951 -380.56697 0 159100 -380.56759 -380.56759 2.8449412 -7.3093557 0.00064085909 15.843539 -380.56759 0 159200 -380.56759 -380.56759 0.26224266 1.686773 1.1862848 -2.0863298 -380.56759 0 159300 -380.56759 -380.56759 1.485632 0.82860791 0.53069517 3.0975928 -380.56759 0 159400 -380.56759 -380.56759 -0.0728327 -0.23670106 -0.73694466 0.75514762 -380.56759 0 159500 -380.56759 -380.56759 -0.067259161 -0.00052853135 -0.094461876 -0.10678708 -380.56759 0 159600 -380.56759 -380.56759 -0.0052367382 -0.015334985 0.017289495 -0.017664724 -380.56759 0 159700 -380.56759 -380.56759 5.8646994e-05 -0.00049336804 0.00039984891 0.00026946011 -380.56759 0 159800 -380.56759 -380.56759 3.1055583e-05 2.6962434e-05 3.0944567e-05 3.5259749e-05 -380.56759 0 159900 -380.56759 -380.56759 3.644627e-09 1.2065039e-08 1.2115016e-09 -2.342659e-09 -380.56759 0 159925 -380.56759 -380.56759 -1.7900383e-08 -1.9446801e-08 -2.2337034e-08 -1.1917312e-08 -380.56759 0 Loop time of 1.93515 on 1 procs for 917 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.566969584 -380.56759439 -380.56759439 Force two-norm initial, final = 0.69511 3.11065e-11 Force max component initial, final = 0.536271 1.95058e-11 Final line search alpha, max atom move = 1 1.95058e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7064 | 1.7064 | 1.7064 | 0.0 | 88.18 Neigh | 0.046638 | 0.046638 | 0.046638 | 0.0 | 2.41 Comm | 0.043991 | 0.043991 | 0.043991 | 0.0 | 2.27 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.01 Modify | 0.0011578 | 0.0011578 | 0.0011578 | 0.0 | 0.06 Other | | 0.1367 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 159925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159925 -380.48559 -380.48559 233.11708 419.88449 -246.14437 525.61113 -380.48559 0 160000 -380.48649 -380.48649 7.4422211 10.696308 1.6161951 10.01416 -380.48649 0 160100 -380.4865 -380.4865 3.6729421 2.8952332 2.9152539 5.2083392 -380.4865 0 160200 -380.4865 -380.4865 1.638689 1.3615341 3.310681 0.24385179 -380.4865 0 160300 -380.4865 -380.4865 -1.5129408 -5.9678774 1.7257255 -0.29667061 -380.4865 0 160400 -380.4865 -380.4865 -0.2672853 -0.17865938 -0.26980401 -0.3533925 -380.4865 0 160500 -380.4865 -380.4865 -0.41801857 0.06146788 -0.40935925 -0.90616433 -380.4865 0 160600 -380.4865 -380.4865 -0.1039788 -0.092114375 -0.038633947 -0.18118809 -380.4865 0 160700 -380.4865 -380.4865 0.0090950066 0.0043626799 0.013148126 0.0097742142 -380.4865 0 160800 -380.4865 -380.4865 0.0021936019 0.0023130941 0.0033109055 0.00095680597 -380.4865 0 160900 -380.4865 -380.4865 0.00013951069 -0.00021271232 0.00064256486 -1.1320476e-05 -380.4865 0 161000 -380.4865 -380.4865 1.2107467e-07 8.7201913e-07 -1.0737089e-06 5.6491381e-07 -380.4865 0 161100 -380.4865 -380.4865 -4.0708779e-08 2.1984176e-08 -3.2606511e-08 -1.11504e-07 -380.4865 0 161158 -380.4865 -380.4865 1.2050428e-09 1.2613216e-09 1.3950435e-09 9.5876316e-10 -380.4865 0 Loop time of 2.6237 on 1 procs for 1233 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.485591082 -380.486500673 -380.486500673 Force two-norm initial, final = 0.631569 2.4721e-12 Force max component initial, final = 0.458843 1.21837e-12 Final line search alpha, max atom move = 1 1.21837e-12 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3318 | 2.3318 | 2.3318 | 0.0 | 88.87 Neigh | 0.044988 | 0.044988 | 0.044988 | 0.0 | 1.71 Comm | 0.058908 | 0.058908 | 0.058908 | 0.0 | 2.25 Output | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.01 Modify | 0.0015385 | 0.0015385 | 0.0015385 | 0.0 | 0.06 Other | | 0.1861 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5913 ave 5913 max 5913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 161158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161158 -380.37905 -380.37905 163.83317 159.5685 -241.38954 573.32054 -380.37905 0 161200 -380.38011 -380.38011 -67.14814 -94.737846 -74.845948 -31.860626 -380.38011 0 161300 -380.38018 -380.38018 0.17028151 1.6881839 -0.56364661 -0.61369272 -380.38018 0 161400 -380.38018 -380.38018 0.041647481 0.026552257 0.10481173 -0.0064215485 -380.38018 0 161500 -380.38018 -380.38018 0.0061342912 -0.02379419 0.0040563056 0.038140758 -380.38018 0 161600 -380.38018 -380.38018 4.9489742e-05 0.00024290423 0.00039912968 -0.00049356468 -380.38018 0 161700 -380.38018 -380.38018 1.8236512e-08 2.1353581e-07 -1.5220476e-07 -6.6215173e-09 -380.38018 0 161749 -380.38018 -380.38018 1.2512381e-08 5.3494621e-08 1.2052965e-08 -2.8010442e-08 -380.38018 0 Loop time of 1.30206 on 1 procs for 591 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.379045569 -380.380180572 -380.380180572 Force two-norm initial, final = 0.56996 6.17155e-11 Force max component initial, final = 0.50058 4.67117e-11 Final line search alpha, max atom move = 1 4.67117e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1323 | 1.1323 | 1.1323 | 0.0 | 86.96 Neigh | 0.046598 | 0.046598 | 0.046598 | 0.0 | 3.58 Comm | 0.030373 | 0.030373 | 0.030373 | 0.0 | 2.33 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.06 Other | | 0.09186 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 161749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161749 -380.25027 -380.25027 110.29758 -70.370198 -206.12506 607.388 -380.25027 0 161800 -380.25169 -380.25169 -18.802605 -15.723878 -53.658625 12.974688 -380.25169 0 161900 -380.25176 -380.25176 -0.036482362 -0.60153795 -0.26090271 0.75299356 -380.25176 0 162000 -380.25176 -380.25176 0.032420348 -0.82323258 -0.47105082 1.3915444 -380.25176 0 162100 -380.25176 -380.25176 -0.10712082 -0.02697991 -0.093133933 -0.20124861 -380.25176 0 162200 -380.25176 -380.25176 -8.4228622e-05 0.00025162347 -0.00045251301 -5.1796327e-05 -380.25176 0 162300 -380.25176 -380.25176 -3.077111e-06 -3.0422692e-06 -3.0980714e-06 -3.0909925e-06 -380.25176 0 162400 -380.25176 -380.25176 5.9709641e-08 6.0296342e-08 -4.4290675e-08 1.6312326e-07 -380.25176 0 162476 -380.25176 -380.25176 -2.1810492e-09 -5.0511742e-10 -1.8261647e-09 -4.2118654e-09 -380.25176 0 Loop time of 1.629 on 1 procs for 727 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.250265734 -380.251763162 -380.251763162 Force two-norm initial, final = 0.576284 5.16827e-12 Force max component initial, final = 0.5304 3.67719e-12 Final line search alpha, max atom move = 1 3.67719e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3927 | 1.3927 | 1.3927 | 0.0 | 85.50 Neigh | 0.084069 | 0.084069 | 0.084069 | 0.0 | 5.16 Comm | 0.03861 | 0.03861 | 0.03861 | 0.0 | 2.37 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.06 Other | | 0.1125 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 97 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162476 -380.10452 -380.10452 58.487961 -274.87779 -181.11211 631.45378 -380.10452 0 162500 -380.10639 -380.10639 45.720935 193.50902 -137.18378 80.837562 -380.10639 0 162600 -380.10662 -380.10662 -2.515371 -6.3698602 0.14920676 -1.3254596 -380.10662 0 162700 -380.10663 -380.10663 -1.2503268 -1.2155667 -0.31106332 -2.2243504 -380.10663 0 162800 -380.10663 -380.10663 -0.1576093 -0.57630288 0.11158172 -0.0081067423 -380.10663 0 162900 -380.10663 -380.10663 -0.0016446822 -0.0017326492 -0.0014493583 -0.001752039 -380.10663 0 163000 -380.10663 -380.10663 -4.577292e-05 -5.0903768e-05 -3.2659768e-05 -5.3755224e-05 -380.10663 0 163100 -380.10663 -380.10663 -2.8516924e-07 -5.1105187e-07 -2.8050656e-06 2.4606097e-06 -380.10663 0 163200 -380.10663 -380.10663 1.0515798e-09 -2.2668095e-10 -8.8027952e-10 4.2616999e-09 -380.10663 0 163238 -380.10663 -380.10663 -2.226325e-08 -2.6331142e-08 -2.2400571e-08 -1.8058038e-08 -380.10663 0 Loop time of 1.65123 on 1 procs for 762 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.104517135 -380.106630359 -380.106630359 Force two-norm initial, final = 0.638715 3.44074e-11 Force max component initial, final = 0.551482 2.30045e-11 Final line search alpha, max atom move = 1 2.30045e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4443 | 1.4443 | 1.4443 | 0.0 | 87.47 Neigh | 0.05119 | 0.05119 | 0.05119 | 0.0 | 3.10 Comm | 0.0382 | 0.0382 | 0.0382 | 0.0 | 2.31 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.06 Other | | 0.1164 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 163238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163238 -379.94805 -379.94805 10.013967 -432.85999 -175.00363 637.90551 -379.94805 0 163300 -379.95088 -379.95088 -32.183073 -32.13422 -49.31846 -15.096538 -379.95088 0 163400 -379.95092 -379.95092 6.5764196 13.604558 -2.0996542 8.2243549 -379.95092 0 163500 -379.95093 -379.95093 0.23115212 0.37703291 -0.044566943 0.36099039 -379.95093 0 163600 -379.95093 -379.95093 0.065049323 0.057428216 0.038087891 0.099631863 -379.95093 0 163700 -379.95093 -379.95093 -0.013621428 -0.056344767 0.028171433 -0.01269095 -379.95093 0 163783 -379.95093 -379.95093 -0.00014709161 -0.00019281884 2.6709414e-05 -0.0002751654 -379.95093 0 Loop time of 1.22788 on 1 procs for 545 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.948049868 -379.950925389 -379.950925389 Force two-norm initial, final = 0.711163 3.08399e-07 Force max component initial, final = 0.557181 2.40269e-07 Final line search alpha, max atom move = 1 2.40269e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.023 | 1.023 | 1.023 | 0.0 | 83.31 Neigh | 0.092086 | 0.092086 | 0.092086 | 0.0 | 7.50 Comm | 0.030321 | 0.030321 | 0.030321 | 0.0 | 2.47 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.06 Other | | 0.08161 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 163783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163783 -379.78844 -379.78844 21.190458 -436.61169 -129.55805 629.74111 -379.78844 0 163800 -379.79161 -379.79161 -119.35971 6.4266925 -167.41847 -197.08737 -379.79161 0 163900 -379.792 -379.792 -0.84642388 -17.91394 -0.14996107 15.52463 -379.792 0 164000 -379.79201 -379.79201 0.57015278 -0.34673102 1.1607458 0.89644352 -379.79201 0 164100 -379.79201 -379.79201 0.0015588877 0.0032336805 0.0014472688 -4.2861035e-06 -379.79201 0 164200 -379.79201 -379.79201 1.5783395e-06 7.3059989e-07 -4.2668698e-06 8.2712884e-06 -379.79201 0 164300 -379.79201 -379.79201 3.4886286e-07 2.8942475e-07 3.4751673e-07 4.0964711e-07 -379.79201 0 164400 -379.79201 -379.79201 -1.7530216e-09 5.3857869e-09 -2.4107536e-09 -8.2340982e-09 -379.79201 0 164457 -379.79201 -379.79201 -2.4538281e-09 -5.1094971e-09 -1.0792575e-09 -1.1727297e-09 -379.79201 0 Loop time of 1.46385 on 1 procs for 674 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.788443804 -379.792006279 -379.792006279 Force two-norm initial, final = 0.70481 5.48189e-12 Force max component initial, final = 0.550121 4.46584e-12 Final line search alpha, max atom move = 1 4.46584e-12 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2829 | 1.2829 | 1.2829 | 0.0 | 87.64 Neigh | 0.042654 | 0.042654 | 0.042654 | 0.0 | 2.91 Comm | 0.033646 | 0.033646 | 0.033646 | 0.0 | 2.30 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.06 Other | | 0.1036 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 164457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164457 -379.63444 -379.63444 70.065254 -344.12502 -64.052467 618.37324 -379.63444 0 164500 -379.6383 -379.6383 -8.3145017 115.65534 -23.831615 -116.76723 -379.6383 0 164600 -379.63849 -379.63849 -0.52954615 0.77075737 -0.93280712 -1.4265887 -379.63849 0 164700 -379.63849 -379.63849 -1.1282522 -1.7002408 0.019242775 -1.7037587 -379.63849 0 164800 -379.63849 -379.63849 0.61612005 0.1849386 1.2127377 0.45068389 -379.63849 0 164900 -379.63849 -379.63849 0.056567701 0.1133489 0.059806655 -0.0034524522 -379.63849 0 165000 -379.63849 -379.63849 0.00038255959 0.00089504148 -0.00039404475 0.00064668205 -379.63849 0 165100 -379.63849 -379.63849 0.00020301922 0.00028158832 0.00037630111 -4.8831772e-05 -379.63849 0 165200 -379.63849 -379.63849 -9.9394004e-09 4.0977974e-09 1.4046051e-08 -4.7962049e-08 -379.63849 0 165300 -379.63849 -379.63849 -1.1134976e-08 -1.4045429e-08 -1.7666765e-09 -1.7592823e-08 -379.63849 0 165362 -379.63849 -379.63849 -4.5892084e-09 -6.6527002e-09 -4.7315256e-10 -6.6417724e-09 -379.63849 0 Loop time of 1.98436 on 1 procs for 905 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.634437442 -379.638488675 -379.638488675 Force two-norm initial, final = 0.651838 8.68295e-12 Force max component initial, final = 0.540294 5.81598e-12 Final line search alpha, max atom move = 1 5.81598e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7474 | 1.7474 | 1.7474 | 0.0 | 88.06 Neigh | 0.048193 | 0.048193 | 0.048193 | 0.0 | 2.43 Comm | 0.045549 | 0.045549 | 0.045549 | 0.0 | 2.30 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.01 Modify | 0.0011823 | 0.0011823 | 0.0011823 | 0.0 | 0.06 Other | | 0.1417 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35883 ave 35883 max 35883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35883 Ave neighs/atom = 309.336 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 : 165362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165362 -379.49462 -379.49462 125.95556 -230.60095 -6.7932909 615.26093 -379.49462 0 165400 -379.49846 -379.49846 4.5962186 33.76942 -42.294864 22.314099 -379.49846 0 165500 -379.49891 -379.49891 -0.29601507 -2.3731279 -1.2518107 2.7368933 -379.49891 0 165600 -379.49891 -379.49891 2.3152099 3.0163745 2.783399 1.1458563 -379.49891 0 165700 -379.49891 -379.49891 -0.21020203 0.039101201 -0.82458528 0.154878 -379.49891 0 165800 -379.49891 -379.49891 0.21297048 0.13793036 -0.35943035 0.86041142 -379.49891 0 165900 -379.49891 -379.49891 0.0038567313 0.00042670689 0.0016492849 0.0094942022 -379.49891 0 166000 -379.49891 -379.49891 0.00010514605 0.00031983535 0.00012201075 -0.00012640794 -379.49891 0 166100 -379.49891 -379.49891 5.129052e-08 -1.8079853e-06 -1.8676532e-06 3.82951e-06 -379.49891 0 166158 -379.49891 -379.49891 -1.155288e-07 -1.3946615e-07 -1.0644609e-07 -1.0067416e-07 -379.49891 0 Loop time of 1.75331 on 1 procs for 796 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.494620735 -379.498911665 -379.498911665 Force two-norm initial, final = 0.60672 3.28994e-10 Force max component initial, final = 0.537728 1.21963e-10 Final line search alpha, max atom move = 1 1.21963e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5249 | 1.5249 | 1.5249 | 0.0 | 86.97 Neigh | 0.061433 | 0.061433 | 0.061433 | 0.0 | 3.50 Comm | 0.041515 | 0.041515 | 0.041515 | 0.0 | 2.37 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.06 Other | | 0.1243 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 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 : 166158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166158 -379.37656 -379.37656 168.5336 -146.80817 29.339907 623.06908 -379.37656 0 166200 -379.38052 -379.38052 26.652226 14.425804 68.015753 -2.4848789 -379.38052 0 166300 -379.38081 -379.38081 2.5132534 1.2922266 -3.4037057 9.6512393 -379.38081 0 166400 -379.38081 -379.38081 2.9715326 -0.80487845 3.9697135 5.7497626 -379.38081 0 166500 -379.38081 -379.38081 -1.0878617 -1.858671 0.33521551 -1.7401296 -379.38081 0 166600 -379.38081 -379.38081 0.033160598 0.022232733 0.049022645 0.028226414 -379.38081 0 166700 -379.38081 -379.38081 3.7623729e-05 -0.0077789013 0.0022134847 0.0056782878 -379.38081 0 166800 -379.38081 -379.38081 -0.0017537973 -0.011757854 -0.0029725626 0.0094690245 -379.38081 0 166900 -379.38081 -379.38081 -1.3449332e-05 1.1280412e-05 -5.4303721e-05 2.6753141e-06 -379.38081 0 167000 -379.38081 -379.38081 -5.1737539e-07 5.2860623e-06 -5.0421306e-06 -1.7960578e-06 -379.38081 0 167100 -379.38081 -379.38081 5.2793735e-09 3.2348696e-10 1.1492701e-08 4.0219325e-09 -379.38081 0 167160 -379.38081 -379.38081 1.0551803e-08 -3.7359914e-09 1.7860422e-08 1.753098e-08 -379.38081 0 Loop time of 2.17531 on 1 procs for 1002 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.376559721 -379.380814883 -379.380814883 Force two-norm initial, final = 0.588495 2.2371e-11 Force max component initial, final = 0.544763 1.56215e-11 Final line search alpha, max atom move = 1 1.56215e-11 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9039 | 1.9039 | 1.9039 | 0.0 | 87.52 Neigh | 0.064927 | 0.064927 | 0.064927 | 0.0 | 2.98 Comm | 0.050146 | 0.050146 | 0.050146 | 0.0 | 2.31 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.01 Modify | 0.0012689 | 0.0012689 | 0.0012689 | 0.0 | 0.06 Other | | 0.1548 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35879 ave 35879 max 35879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35879 Ave neighs/atom = 309.302 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 : 167160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167160 -379.28546 -379.28546 170.49405 -146.71669 41.699849 616.49899 -379.28546 0 167200 -379.28854 -379.28854 21.987294 35.909403 20.450435 9.6020446 -379.28854 0 167300 -379.28912 -379.28912 11.037096 13.180217 8.9497562 10.981315 -379.28912 0 167400 -379.28913 -379.28913 14.042994 13.924657 12.737821 15.466502 -379.28913 0 167500 -379.28913 -379.28913 0.43286856 0.18466306 -0.18406606 1.2980087 -379.28913 0 167600 -379.28913 -379.28913 -0.372101 -0.68833716 -0.39294486 -0.035020969 -379.28913 0 167700 -379.28913 -379.28913 0.00096884138 0.0012260143 0.0028731193 -0.0011926095 -379.28913 0 167800 -379.28913 -379.28913 1.8351876e-05 -0.00029690823 0.00014872855 0.00020323531 -379.28913 0 167900 -379.28913 -379.28913 5.9728989e-06 -5.4580604e-05 6.5096824e-05 7.4024767e-06 -379.28913 0 168000 -379.28913 -379.28913 -8.7208773e-08 -7.859445e-08 -5.4992747e-08 -1.2803912e-07 -379.28913 0 168040 -379.28913 -379.28913 8.8716538e-09 -3.0583997e-09 1.8182247e-08 1.1491114e-08 -379.28913 0 Loop time of 1.96223 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 = -379.285463261 -379.289131605 -379.289131605 Force two-norm initial, final = 0.575445 1.91403e-11 Force max component initial, final = 0.539273 1.59111e-11 Final line search alpha, max atom move = 1 1.59111e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6434 | 1.6434 | 1.6434 | 0.0 | 83.75 Neigh | 0.13661 | 0.13661 | 0.13661 | 0.0 | 6.96 Comm | 0.048311 | 0.048311 | 0.048311 | 0.0 | 2.46 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.01 Modify | 0.0011091 | 0.0011091 | 0.0011091 | 0.0 | 0.06 Other | | 0.1326 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35832 ave 35832 max 35832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35832 Ave neighs/atom = 308.897 Neighbor list builds = 156 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168040 -379.22094 -379.22094 72.833127 -328.57521 24.038212 523.03637 -379.22094 0 168100 -379.2229 -379.2229 78.1419 51.961271 108.84564 73.618789 -379.2229 0 168200 -379.22307 -379.22307 -2.956967 -2.1047364 0.38118462 -7.1473493 -379.22307 0 168300 -379.22307 -379.22307 0.51647493 0.72642707 2.1654187 -1.342421 -379.22307 0 168400 -379.22307 -379.22307 0.077628433 -0.29124322 -0.084784751 0.60891327 -379.22307 0 168500 -379.22307 -379.22307 -0.022254078 -0.022120933 -0.024339883 -0.020301417 -379.22307 0 168600 -379.22307 -379.22307 -7.3336185e-06 0.00014531527 9.9306383e-05 -0.00026662251 -379.22307 0 168700 -379.22307 -379.22307 1.7259838e-05 3.7301476e-05 1.5907375e-06 1.2887299e-05 -379.22307 0 168800 -379.22307 -379.22307 5.3097453e-08 -1.8794577e-07 4.4035551e-07 -9.3117384e-08 -379.22307 0 168900 -379.22307 -379.22307 3.548751e-09 7.0594193e-09 4.0976147e-09 -5.1078077e-10 -379.22307 0 168910 -379.22307 -379.22307 1.2982561e-09 2.5759241e-09 -1.179995e-09 2.4988393e-09 -379.22307 0 Loop time of 1.82696 on 1 procs for 870 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.220939484 -379.223072708 -379.223072708 Force two-norm initial, final = 0.550281 5.20589e-12 Force max component initial, final = 0.457742 2.25564e-12 Final line search alpha, max atom move = 1 2.25564e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6005 | 1.6005 | 1.6005 | 0.0 | 87.60 Neigh | 0.053147 | 0.053147 | 0.053147 | 0.0 | 2.91 Comm | 0.042228 | 0.042228 | 0.042228 | 0.0 | 2.31 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0010383 | 0.0010383 | 0.0010383 | 0.0 | 0.06 Other | | 0.1298 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 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 : 168910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168910 -379.1773 -379.1773 -31.123066 -446.78527 -20.135182 373.55126 -379.1773 0 169000 -379.17812 -379.17812 -4.7928534 16.304068 -5.420434 -25.262195 -379.17812 0 169100 -379.17816 -379.17816 1.712244 3.868022 1.1654858 0.10322422 -379.17816 0 169200 -379.17816 -379.17816 -0.015960241 0.023135171 0.49484884 -0.56586473 -379.17816 0 169300 -379.17816 -379.17816 -1.2509342 -2.1098791 -0.95095997 -0.69196352 -379.17816 0 169400 -379.17816 -379.17816 -0.028019402 -0.026242924 -0.043181609 -0.014633672 -379.17816 0 169500 -379.17816 -379.17816 5.5250942e-05 -0.00019052903 4.8122745e-05 0.00030815911 -379.17816 0 169600 -379.17816 -379.17816 -4.8260097e-06 9.2997694e-06 0.00012105516 -0.00014483295 -379.17816 0 169700 -379.17816 -379.17816 5.5387504e-09 -2.0899751e-08 -3.7367029e-08 7.4883031e-08 -379.17816 0 169780 -379.17816 -379.17816 -1.1379765e-09 -5.6510323e-10 -3.9260721e-09 1.0772459e-09 -379.17816 0 Loop time of 1.95008 on 1 procs for 870 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.177300621 -379.178157331 -379.178157331 Force two-norm initial, final = 0.512939 4.95093e-12 Force max component initial, final = 0.391138 3.43736e-12 Final line search alpha, max atom move = 1 3.43736e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6362 | 1.6362 | 1.6362 | 0.0 | 83.91 Neigh | 0.13151 | 0.13151 | 0.13151 | 0.0 | 6.74 Comm | 0.047853 | 0.047853 | 0.047853 | 0.0 | 2.45 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.06 Other | | 0.1332 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 Neighbor list builds = 152 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169780 -379.15331 -379.15331 -31.347406 -291.39945 -36.537153 233.89438 -379.15331 0 169800 -379.15353 -379.15353 4.2261551 -36.58774 -13.626016 62.892222 -379.15353 0 169900 -379.1536 -379.1536 1.0353767 4.5437092 1.4063307 -2.8439099 -379.1536 0 170000 -379.1536 -379.1536 1.3960778 1.491015 0.99796287 1.6992555 -379.1536 0 170100 -379.1536 -379.1536 0.33064976 0.40420988 0.21028517 0.37745422 -379.1536 0 170200 -379.1536 -379.1536 0.37107067 0.18075232 0.49058151 0.44187818 -379.1536 0 170217 -379.1536 -379.1536 -0.094194909 -0.03814134 -0.14438202 -0.10006137 -379.1536 0 Loop time of 0.919349 on 1 procs for 437 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 = -379.153310728 -379.153602427 -379.153602427 Force two-norm initial, final = 0.329909 0.000191445 Force max component initial, final = 0.255142 0.000126423 Final line search alpha, max atom move = 1 0.000126423 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80479 | 0.80479 | 0.80479 | 0.0 | 87.54 Neigh | 0.026932 | 0.026932 | 0.026932 | 0.0 | 2.93 Comm | 0.02155 | 0.02155 | 0.02155 | 0.0 | 2.34 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.06 Other | | 0.06542 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5948 ave 5948 max 5948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 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 : 170217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170217 -379.15054 -379.15054 15.353324 -14.402963 -15.32466 75.787595 -379.15054 0 170300 -379.15059 -379.15059 -0.63692964 -6.3468983 -8.1050387 12.541148 -379.15059 0 170400 -379.15059 -379.15059 4.8952992 4.8386849 3.057633 6.7895798 -379.15059 0 170500 -379.15059 -379.15059 -1.2812008 -1.0333162 -3.1776676 0.36738144 -379.15059 0 170600 -379.15059 -379.15059 -0.027801034 -1.0098486 1.1261486 -0.19970305 -379.15059 0 170700 -379.15059 -379.15059 0.17079851 0.11338078 0.17027427 0.22874049 -379.15059 0 170800 -379.15059 -379.15059 0.014466556 0.012973253 0.030387355 3.9059185e-05 -379.15059 0 170900 -379.15059 -379.15059 -0.00074328363 -0.0012456871 -0.0010515469 6.7383147e-05 -379.15059 0 171000 -379.15059 -379.15059 -6.0916589e-08 8.9660536e-06 1.3999049e-05 -2.3147852e-05 -379.15059 0 171100 -379.15059 -379.15059 8.910421e-09 1.0860044e-08 3.1301283e-09 1.2741091e-08 -379.15059 0 171124 -379.15059 -379.15059 1.9135212e-08 7.3538319e-08 1.2946063e-09 -1.7427288e-08 -379.15059 0 Loop time of 1.86355 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 = -379.150537883 -379.150594025 -379.150594025 Force two-norm initial, final = 0.0699461 6.66565e-11 Force max component initial, final = 0.0663623 6.43958e-11 Final line search alpha, max atom move = 1 6.43958e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6447 | 1.6447 | 1.6447 | 0.0 | 88.26 Neigh | 0.040496 | 0.040496 | 0.040496 | 0.0 | 2.17 Comm | 0.042882 | 0.042882 | 0.042882 | 0.0 | 2.30 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.001169 | 0.001169 | 0.001169 | 0.0 | 0.06 Other | | 0.1341 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 171124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171124 -379.16922 -379.16922 54.466107 264.40502 14.537759 -115.54446 -379.16922 0 171200 -379.16933 -379.16933 -12.055488 -12.642465 -9.8233133 -13.700687 -379.16933 0 171300 -379.16934 -379.16934 -0.31041778 1.0903543 -0.78158291 -1.2400247 -379.16934 0 171400 -379.16934 -379.16934 -0.21892575 -0.16686621 -0.37554574 -0.1143653 -379.16934 0 171500 -379.16934 -379.16934 0.10811911 0.010106241 0.27785985 0.036391234 -379.16934 0 171600 -379.16934 -379.16934 -0.045750723 -0.066825788 -0.033218876 -0.037207506 -379.16934 0 171700 -379.16934 -379.16934 0.0065288461 0.0028719721 0.025658988 -0.0089444216 -379.16934 0 171800 -379.16934 -379.16934 2.7884554e-05 0.00047854376 -0.0034891736 0.0030942836 -379.16934 0 171900 -379.16934 -379.16934 1.5720585e-05 2.4799047e-05 8.5328015e-06 1.3829907e-05 -379.16934 0 172000 -379.16934 -379.16934 5.7109867e-08 4.8347213e-07 6.2836504e-07 -9.4050756e-07 -379.16934 0 172088 -379.16934 -379.16934 9.1812299e-08 -2.0982926e-07 3.5325694e-07 1.3200922e-07 -379.16934 0 Loop time of 1.97352 on 1 procs for 964 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.169217923 -379.169341669 -379.169341669 Force two-norm initial, final = 0.253652 3.84721e-10 Force max component initial, final = 0.231531 3.09347e-10 Final line search alpha, max atom move = 1 3.09347e-10 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.772 | 1.772 | 1.772 | 0.0 | 89.79 Neigh | 0.011478 | 0.011478 | 0.011478 | 0.0 | 0.58 Comm | 0.044476 | 0.044476 | 0.044476 | 0.0 | 2.25 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.0012324 | 0.0012324 | 0.0012324 | 0.0 | 0.06 Other | | 0.1441 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172088 -379.20835 -379.20835 40.390554 437.44334 22.084128 -338.35581 -379.20835 0 172100 -379.20881 -379.20881 18.974658 41.400325 54.524522 -39.000872 -379.20881 0 172200 -379.209 -379.209 0.79475231 1.3173344 2.1249429 -1.0580204 -379.209 0 172300 -379.20901 -379.20901 2.6978787 3.5140159 2.3433434 2.2362769 -379.20901 0 172400 -379.20901 -379.20901 0.6871914 1.3112932 1.0310741 -0.28079316 -379.20901 0 172500 -379.20901 -379.20901 5.580202 6.3028131 2.4736827 7.9641102 -379.20901 0 172600 -379.20901 -379.20901 -0.019185308 -0.013379599 -0.038126751 -0.0060495727 -379.20901 0 172700 -379.20901 -379.20901 0.0044585852 -0.0097812336 -0.0001128206 0.02326981 -379.20901 0 172800 -379.20901 -379.20901 -0.00020934898 0.0038373728 0.0042165954 -0.0086820152 -379.20901 0 172871 -379.20901 -379.20901 4.4103235e-07 9.3670727e-06 1.1962452e-05 -2.0006428e-05 -379.20901 0 Loop time of 1.66524 on 1 procs for 783 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.20834883 -379.209007861 -379.209007861 Force two-norm initial, final = 0.486752 2.92373e-08 Force max component initial, final = 0.383054 1.75226e-08 Final line search alpha, max atom move = 1 1.75226e-08 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4608 | 1.4608 | 1.4608 | 0.0 | 87.72 Neigh | 0.044805 | 0.044805 | 0.044805 | 0.0 | 2.69 Comm | 0.038664 | 0.038664 | 0.038664 | 0.0 | 2.32 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.06 Other | | 0.1197 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172871 -379.26838 -379.26838 -80.346877 370.78463 -9.4497773 -602.37549 -379.26838 0 172900 -379.2702 -379.2702 -40.744624 -63.845039 -34.192773 -24.19606 -379.2702 0 173000 -379.27058 -379.27058 -6.3824421 18.084332 12.269147 -49.500806 -379.27058 0 173100 -379.27061 -379.27061 6.9461174 9.2026899 16.034844 -4.3991818 -379.27061 0 173200 -379.27062 -379.27062 -0.14436414 1.3387128 2.7480969 -4.5199021 -379.27062 0 173300 -379.27062 -379.27062 -0.71274054 -0.80041944 -0.74142145 -0.59638072 -379.27062 0 173400 -379.27062 -379.27062 0.00068626835 -0.0065686667 0.050287199 -0.041659727 -379.27062 0 173500 -379.27062 -379.27062 0.001083871 -0.0010056713 -3.1630808e-05 0.0042889152 -379.27062 0 173600 -379.27062 -379.27062 0.00025454234 0.00030080744 0.00020708051 0.00025573905 -379.27062 0 173700 -379.27062 -379.27062 3.5239606e-09 1.1617345e-08 -5.986978e-09 4.9415148e-09 -379.27062 0 173800 -379.27062 -379.27062 -2.8605881e-09 5.9448242e-09 -3.2807851e-09 -1.1245803e-08 -379.27062 0 173825 -379.27062 -379.27062 5.6519967e-09 7.1383121e-09 1.4010136e-08 -4.1924579e-09 -379.27062 0 Loop time of 2.15407 on 1 procs for 954 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.268377023 -379.270620876 -379.270620876 Force two-norm initial, final = 0.62615 1.46217e-11 Force max component initial, final = 0.527428 1.22637e-11 Final line search alpha, max atom move = 1 1.22637e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.789 | 1.789 | 1.789 | 0.0 | 83.05 Neigh | 0.16307 | 0.16307 | 0.16307 | 0.0 | 7.57 Comm | 0.053829 | 0.053829 | 0.053829 | 0.0 | 2.50 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.01 Modify | 0.0011988 | 0.0011988 | 0.0011988 | 0.0 | 0.06 Other | | 0.1467 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 Neighbor list builds = 185 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173825 -379.35574 -379.35574 -267.55804 102.40288 -40.178244 -864.89876 -379.35574 0 173900 -379.36052 -379.36052 -9.9802833 7.7222684 -49.336975 11.673857 -379.36052 0 174000 -379.36067 -379.36067 -15.784776 -10.890631 -18.481673 -17.982024 -379.36067 0 174100 -379.36068 -379.36068 0.096185074 0.35151505 -2.4989753 2.4360155 -379.36068 0 174200 -379.36068 -379.36068 0.87438996 1.5942183 -2.0976373 3.1265888 -379.36068 0 174300 -379.36068 -379.36068 -0.30065866 -0.58641944 -0.061399537 -0.25415701 -379.36068 0 174400 -379.36068 -379.36068 -0.033443159 -0.013821687 -0.043853779 -0.04265401 -379.36068 0 174500 -379.36068 -379.36068 -0.0014347435 0.026288326 -0.013113123 -0.017479434 -379.36068 0 174600 -379.36068 -379.36068 -3.5537532e-05 -4.607918e-06 -7.6715458e-05 -2.528922e-05 -379.36068 0 174700 -379.36068 -379.36068 -1.0456089e-07 -1.1541148e-07 -1.4625569e-07 -5.2015482e-08 -379.36068 0 174800 -379.36068 -379.36068 -1.613399e-08 -1.0620211e-08 -2.0412624e-08 -1.7369134e-08 -379.36068 0 174824 -379.36068 -379.36068 2.1797052e-09 1.044087e-09 -1.962237e-09 7.4572658e-09 -379.36068 0 Loop time of 2.22024 on 1 procs for 999 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.355743093 -379.360684041 -379.360684041 Force two-norm initial, final = 0.778206 1.04043e-11 Force max component initial, final = 0.757045 6.52795e-12 Final line search alpha, max atom move = 1 6.52795e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8486 | 1.8486 | 1.8486 | 0.0 | 83.26 Neigh | 0.16209 | 0.16209 | 0.16209 | 0.0 | 7.30 Comm | 0.055887 | 0.055887 | 0.055887 | 0.0 | 2.52 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.0012414 | 0.0012414 | 0.0012414 | 0.0 | 0.06 Other | | 0.1522 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 192 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174824 -379.47736 -379.47736 -331.77667 13.64847 -38.93454 -970.04395 -379.47736 0 174900 -379.48337 -379.48337 0.38600855 -41.807175 64.358105 -21.392905 -379.48337 0 175000 -379.48345 -379.48345 5.0353474 3.6274904 2.0040628 9.4744889 -379.48345 0 175100 -379.48346 -379.48346 -3.2060038 -0.97227185 -8.5693318 -0.076407805 -379.48346 0 175200 -379.48346 -379.48346 -0.81490838 -0.51120119 -1.160039 -0.77348497 -379.48346 0 175300 -379.48346 -379.48346 0.011890265 0.010909213 0.00025306389 0.024508518 -379.48346 0 175400 -379.48346 -379.48346 0.0056262925 0.014656282 0.014449547 -0.012226952 -379.48346 0 175500 -379.48346 -379.48346 -0.0012622156 -0.00070183367 -0.00067656849 -0.0024082446 -379.48346 0 175538 -379.48346 -379.48346 -3.8120728e-07 -1.0107345e-05 -1.3415658e-06 1.0305289e-05 -379.48346 0 Loop time of 1.53083 on 1 procs for 714 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.477360538 -379.483459587 -379.483459587 Force two-norm initial, final = 0.871311 2.19144e-08 Force max component initial, final = 0.848592 9.01564e-09 Final line search alpha, max atom move = 1 9.01564e-09 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3237 | 1.3237 | 1.3237 | 0.0 | 86.47 Neigh | 0.060917 | 0.060917 | 0.060917 | 0.0 | 3.98 Comm | 0.036529 | 0.036529 | 0.036529 | 0.0 | 2.39 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.06 Other | | 0.1086 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35879 ave 35879 max 35879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35879 Ave neighs/atom = 309.302 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 : 175538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175538 -379.62843 -379.62843 -275.9505 107.70017 -8.5855904 -926.96609 -379.62843 0 175600 -379.63381 -379.63381 5.9598491 15.246347 35.268456 -32.635256 -379.63381 0 175700 -379.63391 -379.63391 4.8038663 11.633029 1.1187043 1.6598651 -379.63391 0 175800 -379.63392 -379.63392 -2.8667816 -2.3649035 -1.8673669 -4.3680743 -379.63392 0 175900 -379.63392 -379.63392 -0.87342653 0.85077017 2.0333365 -5.5043862 -379.63392 0 176000 -379.63392 -379.63392 -0.40303781 -0.42176541 -0.24057586 -0.54677217 -379.63392 0 176100 -379.63392 -379.63392 -0.0099670952 -0.013074843 -0.0082202117 -0.0086062311 -379.63392 0 176200 -379.63392 -379.63392 -0.00037097378 -0.00021408877 -0.00069027979 -0.00020855277 -379.63392 0 176264 -379.63392 -379.63392 4.9321498e-07 1.7969007e-06 -2.2942735e-06 1.9770177e-06 -379.63392 0 Loop time of 1.53361 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 = -379.628434882 -379.633916795 -379.633916795 Force two-norm initial, final = 0.84311 3.97421e-08 Force max component initial, final = 0.810448 1.1598e-08 Final line search alpha, max atom move = 1 1.1598e-08 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3294 | 1.3294 | 1.3294 | 0.0 | 86.69 Neigh | 0.057232 | 0.057232 | 0.057232 | 0.0 | 3.73 Comm | 0.03652 | 0.03652 | 0.03652 | 0.0 | 2.38 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.06 Other | | 0.1093 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 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 : 176264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176264 -379.7971 -379.7971 -171.39287 271.20551 40.879933 -826.26404 -379.7971 0 176300 -379.80101 -379.80101 26.524262 -19.553667 64.33015 34.796304 -379.80101 0 176400 -379.80154 -379.80154 12.320173 15.452519 21.17739 0.33060971 -379.80154 0 176500 -379.80155 -379.80155 0.55677666 3.3440067 2.9694269 -4.6431036 -379.80155 0 176600 -379.80155 -379.80155 -0.10328324 -0.15807902 0.058878521 -0.21064923 -379.80155 0 176700 -379.80155 -379.80155 0.014718335 0.13818552 -0.047878372 -0.04615214 -379.80155 0 176800 -379.80155 -379.80155 5.348054e-05 0.00045950974 3.7442858e-06 -0.0003028124 -379.80155 0 176900 -379.80155 -379.80155 5.6188435e-06 6.7390568e-06 3.461731e-05 -2.4499836e-05 -379.80155 0 177000 -379.80155 -379.80155 -7.892897e-08 -5.0478579e-07 -9.9978069e-07 1.2677796e-06 -379.80155 0 177100 -379.80155 -379.80155 8.2009447e-10 -3.0740433e-09 6.6796777e-09 -1.145351e-09 -379.80155 0 177114 -379.80155 -379.80155 -9.9240322e-09 1.2443679e-08 -9.2037057e-10 -4.1295405e-08 -379.80155 0 Loop time of 1.83529 on 1 procs for 850 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.797101146 -379.801550891 -379.801550891 Force two-norm initial, final = 0.790059 3.79331e-11 Force max component initial, final = 0.722111 3.6097e-11 Final line search alpha, max atom move = 1 3.6097e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5579 | 1.5579 | 1.5579 | 0.0 | 84.88 Neigh | 0.10378 | 0.10378 | 0.10378 | 0.0 | 5.65 Comm | 0.044897 | 0.044897 | 0.044897 | 0.0 | 2.45 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 0.06 Other | | 0.1275 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 124 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177114 -379.97082 -379.97082 -74.814328 417.93198 98.128448 -740.50341 -379.97082 0 177200 -379.97436 -379.97436 -5.5198875 -19.697604 3.2361355 -0.098194123 -379.97436 0 177300 -379.97438 -379.97438 -3.1855371 -5.0236355 0.96802341 -5.5009991 -379.97438 0 177400 -379.97438 -379.97438 0.90833408 -0.2642187 0.27672286 2.7124981 -379.97438 0 177500 -379.97438 -379.97438 -0.0016677101 0.040868179 -0.12045913 0.074587819 -379.97438 0 177600 -379.97438 -379.97438 -0.016029588 -0.0084195707 -0.029694863 -0.0099743301 -379.97438 0 177700 -379.97438 -379.97438 -0.00018146219 -6.1474074e-05 0.00081987325 -0.0013027857 -379.97438 0 177763 -379.97438 -379.97438 4.7479945e-05 0.00022241013 6.1349354e-05 -0.00014131965 -379.97438 0 Loop time of 1.43146 on 1 procs for 649 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.970823144 -379.974383338 -379.974383338 Force two-norm initial, final = 0.774577 6.99841e-07 Force max component initial, final = 0.64701 1.94245e-07 Final line search alpha, max atom move = 1 1.94245e-07 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2047 | 1.2047 | 1.2047 | 0.0 | 84.16 Neigh | 0.089292 | 0.089292 | 0.089292 | 0.0 | 6.24 Comm | 0.035641 | 0.035641 | 0.035641 | 0.0 | 2.49 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.06 Other | | 0.1008 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177763 -380.13856 -380.13856 -42.815481 462.17517 143.50472 -734.12633 -380.13856 0 177800 -380.14141 -380.14141 34.370261 29.143042 23.771189 50.196553 -380.14141 0 177900 -380.1416 -380.1416 -5.4299448 -4.9358714 -4.1933986 -7.1605643 -380.1416 0 178000 -380.1416 -380.1416 -0.3676609 -0.43446007 -0.34150824 -0.3270144 -380.1416 0 178100 -380.1416 -380.1416 0.34976313 0.50730668 0.24969582 0.29228689 -380.1416 0 178200 -380.1416 -380.1416 0.0012319455 0.00053232044 0.0014064498 0.0017570664 -380.1416 0 178300 -380.1416 -380.1416 1.7127691e-05 4.3544432e-05 -1.4924234e-06 9.3310636e-06 -380.1416 0 178400 -380.1416 -380.1416 2.9257291e-07 -1.3464788e-06 5.8567247e-07 1.6385251e-06 -380.1416 0 178500 -380.1416 -380.1416 6.3763724e-09 6.5616104e-08 -7.9507412e-08 3.3020425e-08 -380.1416 0 178552 -380.1416 -380.1416 -2.7202516e-09 -5.8994703e-09 -1.0496198e-09 -1.2116645e-09 -380.1416 0 Loop time of 1.73384 on 1 procs for 789 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.138561522 -380.141600501 -380.141600501 Force two-norm initial, final = 0.790292 8.98689e-12 Force max component initial, final = 0.641369 5.15194e-12 Final line search alpha, max atom move = 1 5.15194e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4712 | 1.4712 | 1.4712 | 0.0 | 84.85 Neigh | 0.09542 | 0.09542 | 0.09542 | 0.0 | 5.50 Comm | 0.04317 | 0.04317 | 0.04317 | 0.0 | 2.49 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.06 Other | | 0.1228 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178552 -380.29283 -380.29283 -107.12035 328.87663 147.445 -797.68268 -380.29283 0 178600 -380.29544 -380.29544 -67.525381 -36.581903 -54.561063 -111.43318 -380.29544 0 178700 -380.29556 -380.29556 -4.0010609 -7.1062936 -5.8231279 0.92623879 -380.29556 0 178800 -380.29556 -380.29556 0.22702249 -1.7089553 0.43259618 1.9574266 -380.29556 0 178900 -380.29556 -380.29556 1.8354486 1.588941 2.2753084 1.6420964 -380.29556 0 179000 -380.29556 -380.29556 -1.1357611 -0.7088757 -1.9315593 -0.7668482 -380.29556 0 179100 -380.29556 -380.29556 0.096121673 -0.027651594 0.23695442 0.079062193 -380.29556 0 179200 -380.29556 -380.29556 0.13761785 0.065755784 0.14483594 0.20226182 -380.29556 0 179300 -380.29556 -380.29556 0.0038006896 0.0035455007 0.0029842126 0.0048723555 -380.29556 0 179400 -380.29556 -380.29556 2.5471083e-05 6.8046214e-05 -1.2343761e-05 2.0710798e-05 -380.29556 0 179500 -380.29556 -380.29556 -1.1394701e-08 -4.9852734e-09 -1.699093e-09 -2.7499737e-08 -380.29556 0 179547 -380.29556 -380.29556 1.6662104e-08 1.9258914e-08 5.7015217e-09 2.5025877e-08 -380.29556 0 Loop time of 2.11679 on 1 procs for 995 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.292831916 -380.295556894 -380.295556894 Force two-norm initial, final = 0.783064 3.08198e-11 Force max component initial, final = 0.696855 2.187e-11 Final line search alpha, max atom move = 1 2.187e-11 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8104 | 1.8104 | 1.8104 | 0.0 | 85.53 Neigh | 0.10329 | 0.10329 | 0.10329 | 0.0 | 4.88 Comm | 0.051584 | 0.051584 | 0.051584 | 0.0 | 2.44 Output | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.01 Modify | 0.0012903 | 0.0012903 | 0.0012903 | 0.0 | 0.06 Other | | 0.1499 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 Neighbor list builds = 120 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179547 -380.4285 -380.4285 -177.05706 115.60613 149.56924 -796.34654 -380.4285 0 179600 -380.43058 -380.43058 -9.8181635 -19.541574 2.6475581 -12.560474 -380.43058 0 179700 -380.43065 -380.43065 -0.91851768 -1.7041166 1.3515023 -2.4029388 -380.43065 0 179800 -380.43066 -380.43066 -1.3498198 -0.88973244 -3.5007003 0.34097326 -380.43066 0 179900 -380.43066 -380.43066 0.31463287 -1.0652062 2.7642325 -0.75512759 -380.43066 0 180000 -380.43066 -380.43066 -0.026659067 -0.02956015 -0.033772942 -0.016644109 -380.43066 0 180100 -380.43066 -380.43066 -0.0028900073 0.0051467868 -0.0079411263 -0.0058756822 -380.43066 0 180129 -380.43066 -380.43066 0.00078968373 0.001104182 -0.00038257857 0.0016474478 -380.43066 0 Loop time of 1.25788 on 1 procs for 582 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.428495214 -380.430655892 -380.430655892 Force two-norm initial, final = 0.729195 1.77196e-06 Force max component initial, final = 0.695626 1.43948e-06 Final line search alpha, max atom move = 1 1.43948e-06 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0761 | 1.0761 | 1.0761 | 0.0 | 85.55 Neigh | 0.061044 | 0.061044 | 0.061044 | 0.0 | 4.85 Comm | 0.03067 | 0.03067 | 0.03067 | 0.0 | 2.44 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.06 Other | | 0.08925 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36002 ave 36002 max 36002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36002 Ave neighs/atom = 310.362 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 : 180129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180129 -380.53993 -380.53993 -210.16152 -96.955696 176.7128 -710.24166 -380.53993 0 180200 -380.54142 -380.54142 6.7479927 4.7090865 6.5474821 8.9874096 -380.54142 0 180300 -380.54148 -380.54148 -4.0396771 -5.8504537 -4.4751575 -1.7934201 -380.54148 0 180400 -380.54148 -380.54148 2.3592427 2.582414 1.3418301 3.1534839 -380.54148 0 180500 -380.54148 -380.54148 -0.031711236 0.053781438 -0.041110871 -0.10780428 -380.54148 0 180540 -380.54148 -380.54148 0.13862415 0.081486341 0.17778065 0.15660545 -380.54148 0 Loop time of 0.950126 on 1 procs for 411 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.539925884 -380.54148176 -380.54148176 Force two-norm initial, final = 0.655297 0.000257062 Force max component initial, final = 0.620333 0.000155225 Final line search alpha, max atom move = 1 0.000155225 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76725 | 0.76725 | 0.76725 | 0.0 | 80.75 Neigh | 0.092999 | 0.092999 | 0.092999 | 0.0 | 9.79 Comm | 0.025097 | 0.025097 | 0.025097 | 0.0 | 2.64 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.06 Other | | 0.06412 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36022 ave 36022 max 36022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36022 Ave neighs/atom = 310.534 Neighbor list builds = 111 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180540 -380.62391 -380.62391 -253.84579 -340.27537 179.03498 -600.29698 -380.62391 0 180600 -380.62497 -380.62497 -4.8961097 8.144128 -9.8124186 -13.020039 -380.62497 0 180700 -380.62502 -380.62502 1.3752569 -0.33262604 2.1639037 2.2944929 -380.62502 0 180800 -380.62502 -380.62502 0.053974969 -0.26585543 0.020757969 0.40702237 -380.62502 0 180900 -380.62502 -380.62502 0.82684566 1.1228692 0.70552985 0.65213797 -380.62502 0 181000 -380.62502 -380.62502 0.0011966176 0.00015341965 0.0095975174 -0.0061610841 -380.62502 0 181100 -380.62502 -380.62502 -0.00024098274 -0.00028801243 -5.5237597e-05 -0.00037969819 -380.62502 0 181200 -380.62502 -380.62502 -4.2850382e-08 -2.4426955e-07 -2.3104279e-07 3.4676119e-07 -380.62502 0 181300 -380.62502 -380.62502 -2.9854263e-07 -1.630216e-07 -4.4865387e-07 -2.8395243e-07 -380.62502 0 181400 -380.62502 -380.62502 -2.8949834e-09 1.1874761e-09 -1.5197166e-09 -8.3527096e-09 -380.62502 0 181424 -380.62502 -380.62502 -4.3334997e-09 -1.317803e-09 -7.8070384e-09 -3.8756576e-09 -380.62502 0 Loop time of 1.87168 on 1 procs for 884 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.623905603 -380.625022689 -380.625022689 Force two-norm initial, final = 0.62996 8.69587e-12 Force max component initial, final = 0.524228 6.81493e-12 Final line search alpha, max atom move = 1 6.81493e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6245 | 1.6245 | 1.6245 | 0.0 | 86.79 Neigh | 0.067698 | 0.067698 | 0.067698 | 0.0 | 3.62 Comm | 0.044523 | 0.044523 | 0.044523 | 0.0 | 2.38 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.0011685 | 0.0011685 | 0.0011685 | 0.0 | 0.06 Other | | 0.1335 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36066 ave 36066 max 36066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36066 Ave neighs/atom = 310.914 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 : 181424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181424 -380.68093 -380.68093 -274.64983 -549.82791 180.68406 -454.80564 -380.68093 0 181500 -380.68163 -380.68163 -25.257442 -25.312081 -44.210769 -6.249476 -380.68163 0 181600 -380.68164 -380.68164 0.22085067 0.13220275 -1.7889733 2.3193226 -380.68164 0 181700 -380.68164 -380.68164 0.017939328 0.034048318 0.064699298 -0.044929634 -380.68164 0 181800 -380.68164 -380.68164 -0.00070700006 -0.00072151478 -0.00065446618 -0.00074501922 -380.68164 0 181900 -380.68164 -380.68164 2.1676028e-07 3.8288385e-06 2.3774525e-07 -3.4163029e-06 -380.68164 0 182000 -380.68164 -380.68164 3.3968188e-09 1.8998051e-09 1.9906257e-09 6.3000256e-09 -380.68164 0 182097 -380.68164 -380.68164 1.9833517e-09 2.8672234e-09 7.7237209e-10 2.3104597e-09 -380.68164 0 Loop time of 1.41415 on 1 procs for 673 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.680930113 -380.681643774 -380.681643774 Force two-norm initial, final = 0.646937 3.45042e-12 Force max component initial, final = 0.480067 2.50366e-12 Final line search alpha, max atom move = 1 2.50366e-12 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2282 | 1.2282 | 1.2282 | 0.0 | 86.85 Neigh | 0.049627 | 0.049627 | 0.049627 | 0.0 | 3.51 Comm | 0.033797 | 0.033797 | 0.033797 | 0.0 | 2.39 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.06 Other | | 0.1016 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 56 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 : 182097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182097 -380.7121 -380.7121 -215.27969 -617.92149 231.0268 -258.94438 -380.7121 0 182100 -380.71225 -380.71225 -0.99636038 24.384588 -31.002722 3.6290528 -380.71225 0 182200 -380.71244 -380.71244 8.1862182 10.844823 -0.79810492 14.511937 -380.71244 0 182300 -380.71245 -380.71245 0.06410888 0.062309544 0.096511905 0.03350519 -380.71245 0 182400 -380.71245 -380.71245 0.00050085016 0.018786185 -0.010203444 -0.0070801913 -380.71245 0 182499 -380.71245 -380.71245 -1.6496014e-05 -0.003599211 0.0047714955 -0.0012217726 -380.71245 0 Loop time of 0.869318 on 1 procs for 402 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 = -380.712103645 -380.712447208 -380.712447208 Force two-norm initial, final = 0.620223 5.3545e-06 Force max component initial, final = 0.539414 4.16341e-06 Final line search alpha, max atom move = 1 4.16341e-06 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75315 | 0.75315 | 0.75315 | 0.0 | 86.64 Neigh | 0.032022 | 0.032022 | 0.032022 | 0.0 | 3.68 Comm | 0.02081 | 0.02081 | 0.02081 | 0.0 | 2.39 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.06 Other | | 0.06268 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 182499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182499 -380.71805 -380.71805 -94.681891 -531.59824 301.8047 -54.252137 -380.71805 0 182500 -380.71816 -380.71816 166.19673 89.175411 243.1285 166.28629 -380.71816 0 182600 -380.7182 -380.7182 -1.4167052 -1.3390645 -1.9119996 -0.99905145 -380.7182 0 182700 -380.7182 -380.7182 0.11370752 -0.11341952 0.13863674 0.31590534 -380.7182 0 182800 -380.7182 -380.7182 -0.004014216 0.0033344237 -0.0015173132 -0.013859759 -380.7182 0 182900 -380.7182 -380.7182 -5.8490434e-06 -5.8750919e-06 -5.7124661e-06 -5.9595723e-06 -380.7182 0 182924 -380.7182 -380.7182 -1.2518077e-07 -2.2594345e-07 -2.152354e-08 -1.2807532e-07 -380.7182 0 Loop time of 0.910797 on 1 procs for 425 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.718049749 -380.718204534 -380.718204534 Force two-norm initial, final = 0.535932 2.29136e-10 Force max component initial, final = 0.463986 1.97264e-10 Final line search alpha, max atom move = 1 1.97264e-10 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81008 | 0.81008 | 0.81008 | 0.0 | 88.94 Neigh | 0.011054 | 0.011054 | 0.011054 | 0.0 | 1.21 Comm | 0.020842 | 0.020842 | 0.020842 | 0.0 | 2.29 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.06 Other | | 0.0681 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 182924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182924 -380.68102 -380.68102 218.75943 136.94159 230.70115 288.63556 -380.68102 0 183000 -380.68123 -380.68123 -0.39523056 7.6812897 -6.5084037 -2.3585777 -380.68123 0 183100 -380.68123 -380.68123 -0.41857562 -0.55967064 -0.60009677 -0.095959449 -380.68123 0 183200 -380.68123 -380.68123 -0.03121146 -0.06418913 -0.053526062 0.024080811 -380.68123 0 183282 -380.68123 -380.68123 -0.01303921 -0.0055925961 -0.015200208 -0.018324826 -380.68123 0 Loop time of 0.786115 on 1 procs for 358 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.681024396 -380.681227749 -380.681227749 Force two-norm initial, final = 0.346368 2.43556e-05 Force max component initial, final = 0.251909 1.59941e-05 Final line search alpha, max atom move = 1 1.59941e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67775 | 0.67775 | 0.67775 | 0.0 | 86.21 Neigh | 0.03253 | 0.03253 | 0.03253 | 0.0 | 4.14 Comm | 0.018781 | 0.018781 | 0.018781 | 0.0 | 2.39 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.06 Other | | 0.05647 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 183282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183282 -380.6587 -380.6587 25.815676 -367.35226 314.6848 130.1145 -380.6587 0 183300 -380.65881 -380.65881 3.2446948 22.428149 0.62432027 -13.318385 -380.65881 0 183400 -380.65882 -380.65882 1.4115547 3.3298597 2.3708395 -1.466035 -380.65882 0 183500 -380.65882 -380.65882 0.048428874 -0.090818246 0.20674114 0.029363732 -380.65882 0 183600 -380.65882 -380.65882 -6.6839823e-06 1.4678359e-05 -2.6277896e-05 -8.4524104e-06 -380.65882 0 183700 -380.65882 -380.65882 -3.1471492e-08 -5.5322072e-07 5.621257e-07 -1.0331946e-07 -380.65882 0 183800 -380.65882 -380.65882 6.5274505e-09 4.1391042e-09 4.8669695e-09 1.0576278e-08 -380.65882 0 183835 -380.65882 -380.65882 4.84221e-09 6.1774039e-09 3.4531807e-09 4.8960453e-09 -380.65882 0 Loop time of 1.14699 on 1 procs for 553 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.658696055 -380.658819719 -380.658819719 Force two-norm initial, final = 0.437546 9.35051e-12 Force max component initial, final = 0.320657 5.39383e-12 Final line search alpha, max atom move = 1 5.39383e-12 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0189 | 1.0189 | 1.0189 | 0.0 | 88.84 Neigh | 0.017078 | 0.017078 | 0.017078 | 0.0 | 1.49 Comm | 0.026223 | 0.026223 | 0.026223 | 0.0 | 2.29 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.06 Other | | 0.0839 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 183835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183835 -380.61397 -380.61397 164.62455 -173.59014 360.12384 307.33994 -380.61397 0 183900 -380.61423 -380.61423 0.74537803 17.427129 -20.452474 5.261479 -380.61423 0 184000 -380.61423 -380.61423 -0.40893401 -2.6006774 2.463789 -1.0899136 -380.61423 0 184100 -380.61423 -380.61423 -0.5981736 0.82067381 -1.8427179 -0.77247673 -380.61423 0 184200 -380.61423 -380.61423 -0.3301431 -0.39220354 -0.38872392 -0.20950183 -380.61423 0 184300 -380.61423 -380.61423 -0.00072674407 0.0022477101 0.0099085183 -0.014336461 -380.61423 0 184400 -380.61423 -380.61423 -0.00111452 0.0012708362 -0.0017416045 -0.0028727916 -380.61423 0 184500 -380.61423 -380.61423 -5.5772129e-05 -9.2362696e-05 4.2022979e-05 -0.00011697667 -380.61423 0 184600 -380.61423 -380.61423 7.7285856e-09 -1.1709639e-08 -3.1970522e-10 3.5215101e-08 -380.61423 0 184700 -380.61423 -380.61423 -4.5468027e-08 -2.7668514e-08 -2.1898386e-08 -8.6837181e-08 -380.61423 0 184800 -380.61423 -380.61423 -6.1121973e-09 -2.0243432e-08 2.682896e-08 -2.4922119e-08 -380.61423 0 184900 -380.61423 -380.61423 8.1016528e-09 1.0474721e-08 4.8854159e-09 8.9448215e-09 -380.61423 0 184918 -380.61423 -380.61423 2.03179e-09 3.9032948e-09 -6.7695613e-10 2.8690312e-09 -380.61423 0 Loop time of 2.25444 on 1 procs for 1083 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.613968793 -380.614234495 -380.614234495 Force two-norm initial, final = 0.442352 6.44172e-12 Force max component initial, final = 0.314353 3.40825e-12 Final line search alpha, max atom move = 1 3.40825e-12 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9983 | 1.9983 | 1.9983 | 0.0 | 88.64 Neigh | 0.037292 | 0.037292 | 0.037292 | 0.0 | 1.65 Comm | 0.051962 | 0.051962 | 0.051962 | 0.0 | 2.30 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.01 Modify | 0.0014198 | 0.0014198 | 0.0014198 | 0.0 | 0.06 Other | | 0.1651 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36070 ave 36070 max 36070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36070 Ave neighs/atom = 310.948 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 : 184918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184918 -380.55224 -380.55224 278.31299 -36.577585 375.30351 496.21306 -380.55224 0 185000 -380.55296 -380.55296 7.1950074 7.2934286 5.7063287 8.5852648 -380.55296 0 185100 -380.55296 -380.55296 -1.4637232 -3.4946134 -0.092159841 -0.8043965 -380.55296 0 185200 -380.55296 -380.55296 0.55796627 1.3340811 -0.15292591 0.49274358 -380.55296 0 185300 -380.55296 -380.55296 0.05047327 0.017399935 0.20309656 -0.069076681 -380.55296 0 185400 -380.55296 -380.55296 0.0071705085 0.041382481 -0.023997208 0.0041262529 -380.55296 0 185500 -380.55296 -380.55296 0.023805047 0.038113885 0.0050637593 0.028237496 -380.55296 0 185600 -380.55296 -380.55296 0.0013227494 0.00162598 0.00075655731 0.0015857108 -380.55296 0 185700 -380.55296 -380.55296 9.4178015e-07 2.7321394e-06 -2.1240657e-06 2.2172668e-06 -380.55296 0 185800 -380.55296 -380.55296 -2.1602165e-10 3.7832132e-09 -8.6706449e-09 4.2393668e-09 -380.55296 0 185870 -380.55296 -380.55296 -4.29932e-09 -4.7757004e-09 -3.2793935e-09 -4.8428662e-09 -380.55296 0 Loop time of 2.04233 on 1 procs for 952 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.552237947 -380.55295945 -380.55295945 Force two-norm initial, final = 0.550787 6.83982e-12 Force max component initial, final = 0.433191 4.22782e-12 Final line search alpha, max atom move = 1 4.22782e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8064 | 1.8064 | 1.8064 | 0.0 | 88.45 Neigh | 0.037846 | 0.037846 | 0.037846 | 0.0 | 1.85 Comm | 0.046839 | 0.046839 | 0.046839 | 0.0 | 2.29 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.0012739 | 0.0012739 | 0.0012739 | 0.0 | 0.06 Other | | 0.1498 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36030 ave 36030 max 36030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36030 Ave neighs/atom = 310.603 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 : 185870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185870 -380.48259 -380.48259 294.85359 -79.225043 338.27977 625.50603 -380.48259 0 185900 -380.48381 -380.48381 -104.6036 -149.91207 -99.116992 -64.78172 -380.48381 0 186000 -380.4839 -380.4839 0.18196752 0.1628649 0.46605086 -0.083013197 -380.4839 0 186100 -380.4839 -380.4839 -0.020121278 0.13269996 -0.083316478 -0.10974732 -380.4839 0 186200 -380.4839 -380.4839 -0.00014527764 -0.0035031324 -0.0027305455 0.005797845 -380.4839 0 186300 -380.4839 -380.4839 4.478398e-05 4.6174838e-05 4.2951527e-05 4.5225574e-05 -380.4839 0 186400 -380.4839 -380.4839 -8.9937456e-09 -7.3631034e-09 -1.8835532e-09 -1.773458e-08 -380.4839 0 186470 -380.4839 -380.4839 -1.5125244e-08 -9.4307049e-09 -2.021507e-08 -1.5729956e-08 -380.4839 0 Loop time of 1.27778 on 1 procs for 600 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.482593001 -380.483900698 -380.483900698 Force two-norm initial, final = 0.635966 2.41374e-11 Force max component initial, final = 0.546162 1.76527e-11 Final line search alpha, max atom move = 1 1.76527e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1107 | 1.1107 | 1.1107 | 0.0 | 86.92 Neigh | 0.045316 | 0.045316 | 0.045316 | 0.0 | 3.55 Comm | 0.030062 | 0.030062 | 0.030062 | 0.0 | 2.35 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.06 Other | | 0.09084 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186470 -380.41395 -380.41395 213.48936 -243.85561 273.28235 611.04134 -380.41395 0 186500 -380.41522 -380.41522 12.286201 11.059003 11.476855 14.322744 -380.41522 0 186600 -380.41531 -380.41531 -2.5025772 5.3936618 1.2983764 -14.19977 -380.41531 0 186700 -380.41532 -380.41532 -0.16131159 -0.21122499 -0.17800585 -0.094703929 -380.41532 0 186800 -380.41532 -380.41532 -0.15774093 -0.1366386 0.030663792 -0.36724798 -380.41532 0 186900 -380.41532 -380.41532 -0.00075190361 -0.015863874 0.012297466 0.0013106974 -380.41532 0 187000 -380.41532 -380.41532 -4.3455489e-05 0.00028594772 0.00023596996 -0.00065228414 -380.41532 0 187073 -380.41532 -380.41532 3.7643735e-06 1.4340233e-06 3.7394512e-06 6.119646e-06 -380.41532 0 Loop time of 1.3337 on 1 procs for 603 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.413953842 -380.415315613 -380.415315613 Force two-norm initial, final = 0.633468 7.24176e-09 Force max component initial, final = 0.533639 5.34378e-09 Final line search alpha, max atom move = 1 5.34378e-09 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1324 | 1.1324 | 1.1324 | 0.0 | 84.91 Neigh | 0.074052 | 0.074052 | 0.074052 | 0.0 | 5.55 Comm | 0.032553 | 0.032553 | 0.032553 | 0.0 | 2.44 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.07 Other | | 0.09364 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 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 : 187073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187073 -380.35242 -380.35242 82.59557 -432.82933 195.55532 485.06071 -380.35242 0 187100 -380.35324 -380.35324 -13.247957 -15.102483 -0.34935685 -24.292031 -380.35324 0 187200 -380.35333 -380.35333 -0.87366339 4.274294 -0.13452507 -6.7607591 -380.35333 0 187300 -380.35333 -380.35333 0.66294198 -0.56129963 1.3439626 1.206163 -380.35333 0 187400 -380.35333 -380.35333 -0.022332981 0.015929812 -0.08183585 -0.0010929042 -380.35333 0 187500 -380.35333 -380.35333 -0.0087607117 -0.0050291665 -0.0049008044 -0.016352164 -380.35333 0 187600 -380.35333 -380.35333 1.0650832e-05 -1.0146923e-05 -0.00011100953 0.00015310895 -380.35333 0 187700 -380.35333 -380.35333 1.5496018e-07 2.848881e-07 1.867499e-06 -1.6875065e-06 -380.35333 0 187800 -380.35333 -380.35333 -1.8079557e-07 -2.73138e-07 -4.5866169e-07 1.8941297e-07 -380.35333 0 187900 -380.35333 -380.35333 1.1004893e-08 1.0341398e-08 1.2848144e-08 9.8251361e-09 -380.35333 0 188000 -380.35333 -380.35333 7.8589947e-09 -8.6134965e-09 2.9981917e-09 2.9192289e-08 -380.35333 0 188030 -380.35333 -380.35333 1.8098976e-10 3.5518241e-09 -9.8183412e-10 -2.0270207e-09 -380.35333 0 Loop time of 2.05599 on 1 procs for 957 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.352418403 -380.353330865 -380.353330865 Force two-norm initial, final = 0.600067 4.55629e-12 Force max component initial, final = 0.423682 3.1035e-12 Final line search alpha, max atom move = 1 3.1035e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7975 | 1.7975 | 1.7975 | 0.0 | 87.43 Neigh | 0.061076 | 0.061076 | 0.061076 | 0.0 | 2.97 Comm | 0.048157 | 0.048157 | 0.048157 | 0.0 | 2.34 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.01 Modify | 0.0012748 | 0.0012748 | 0.0012748 | 0.0 | 0.06 Other | | 0.1477 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188030 -380.304 -380.304 17.035244 -407.09673 120.03334 338.16913 -380.304 0 188100 -380.30446 -380.30446 -4.5637174 -1.939593 -11.348573 -0.40298648 -380.30446 0 188200 -380.30446 -380.30446 0.15043455 -0.064101766 0.19491398 0.32049144 -380.30446 0 188300 -380.30446 -380.30446 -0.087577616 -0.070571491 0.031941331 -0.22410269 -380.30446 0 188377 -380.30446 -380.30446 0.0007333966 -0.0016353779 0.0018901576 0.0019454102 -380.30446 0 Loop time of 0.757986 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 = -380.304002152 -380.304461021 -380.304461021 Force two-norm initial, final = 0.478002 3.60098e-06 Force max component initial, final = 0.355609 1.69908e-06 Final line search alpha, max atom move = 1 1.69908e-06 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65472 | 0.65472 | 0.65472 | 0.0 | 86.38 Neigh | 0.031011 | 0.031011 | 0.031011 | 0.0 | 4.09 Comm | 0.017902 | 0.017902 | 0.017902 | 0.0 | 2.36 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.01 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.06 Other | | 0.0538 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 37 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 : 188377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188377 -380.27597 -380.27597 -7.6576206 -228.04717 42.26569 162.80862 -380.27597 0 188400 -380.27608 -380.27608 3.4141617 -17.067304 -6.2246993 33.534488 -380.27608 0 188500 -380.27609 -380.27609 -0.43364381 -0.12998879 -0.25066115 -0.92028149 -380.27609 0 188600 -380.27609 -380.27609 -0.20738868 0.047303488 0.15954342 -0.82901293 -380.27609 0 188700 -380.27609 -380.27609 -0.041955602 -0.077506748 0.021392794 -0.069752853 -380.27609 0 188800 -380.27609 -380.27609 -0.0002992931 -0.00065622011 0.00019214498 -0.00043380418 -380.27609 0 188900 -380.27609 -380.27609 7.1813588e-07 7.1457755e-07 -1.3790202e-07 1.5777321e-06 -380.27609 0 188929 -380.27609 -380.27609 -8.879882e-10 -3.0008674e-08 -4.1718802e-09 3.1516589e-08 -380.27609 0 Loop time of 1.14736 on 1 procs for 552 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.275969828 -380.276089762 -380.276089762 Force two-norm initial, final = 0.249282 4.77442e-11 Force max component initial, final = 0.199211 2.75286e-11 Final line search alpha, max atom move = 1 2.75286e-11 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0202 | 1.0202 | 1.0202 | 0.0 | 88.92 Neigh | 0.016112 | 0.016112 | 0.016112 | 0.0 | 1.40 Comm | 0.026427 | 0.026427 | 0.026427 | 0.0 | 2.30 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.06 Other | | 0.08375 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 Neighbor list builds = 19 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 : 188929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188929 -380.27255 -380.27255 -33.517912 -10.774936 -42.01363 -47.765172 -380.27255 0 189000 -380.27258 -380.27258 1.7757542 1.3753062 1.9908973 1.9610592 -380.27258 0 189100 -380.27259 -380.27259 -3.5767613 -3.3439979 -4.3744688 -3.0118171 -380.27259 0 189200 -380.27259 -380.27259 -0.016326651 -0.10876364 -0.06795338 0.12773707 -380.27259 0 189300 -380.27259 -380.27259 0.0045699314 0.0046734378 0.00472974 0.0043066164 -380.27259 0 189320 -380.27259 -380.27259 0.003603946 0.0033707985 0.0044749672 0.0029660723 -380.27259 0 Loop time of 0.84513 on 1 procs for 391 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.272545488 -380.272585585 -380.272585585 Force two-norm initial, final = 0.0594273 6.27059e-06 Force max component initial, final = 0.0417254 3.90904e-06 Final line search alpha, max atom move = 1 3.90904e-06 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75398 | 0.75398 | 0.75398 | 0.0 | 89.21 Neigh | 0.0093355 | 0.0093355 | 0.0093355 | 0.0 | 1.10 Comm | 0.019074 | 0.019074 | 0.019074 | 0.0 | 2.26 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.06 Other | | 0.06209 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 189320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189320 -380.29333 -380.29333 -62.976838 193.20879 -125.42417 -256.71513 -380.29333 0 189400 -380.29361 -380.29361 10.277273 15.702853 5.7237494 9.4052161 -380.29361 0 189500 -380.29362 -380.29362 2.1613568 2.5431302 1.6445153 2.2964247 -380.29362 0 189600 -380.29362 -380.29362 0.71012783 0.78434184 0.69150142 0.65454024 -380.29362 0 189700 -380.29362 -380.29362 -0.025723388 0.064349386 -0.020917689 -0.12060186 -380.29362 0 189800 -380.29362 -380.29362 0.0014338324 0.003387544 0.0032382796 -0.0023243264 -380.29362 0 189900 -380.29362 -380.29362 -7.3786102e-06 1.5528747e-06 -1.1253811e-05 -1.2434894e-05 -380.29362 0 189913 -380.29362 -380.29362 -2.0497209e-05 -1.2160141e-05 -5.2975654e-05 3.6441684e-06 -380.29362 0 Loop time of 1.27325 on 1 procs for 593 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.293328211 -380.293617655 -380.293617655 Force two-norm initial, final = 0.30561 5.65709e-08 Force max component initial, final = 0.224248 4.62752e-08 Final line search alpha, max atom move = 1 4.62752e-08 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1236 | 1.1236 | 1.1236 | 0.0 | 88.24 Neigh | 0.027138 | 0.027138 | 0.027138 | 0.0 | 2.13 Comm | 0.030097 | 0.030097 | 0.030097 | 0.0 | 2.36 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.06 Other | | 0.09152 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 189913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189913 -380.33414 -380.33414 -113.79305 304.48667 -206.25995 -439.60588 -380.33414 0 190000 -380.3349 -380.3349 3.4851065 2.8509603 10.058754 -2.454395 -380.3349 0 190100 -380.33491 -380.33491 -0.94798793 3.9626174 2.3924261 -9.1990073 -380.33491 0 190200 -380.33491 -380.33491 -0.097704642 -0.068959344 -0.042416112 -0.18173847 -380.33491 0 190300 -380.33491 -380.33491 0.0022344906 0.01007475 0.023195944 -0.026567223 -380.33491 0 190400 -380.33491 -380.33491 7.0657454e-05 0.00019421674 0.00020798251 -0.00019022688 -380.33491 0 190500 -380.33491 -380.33491 6.4370039e-06 9.6158136e-06 7.0236234e-06 2.6715747e-06 -380.33491 0 190600 -380.33491 -380.33491 4.8963053e-07 4.7606507e-07 3.3786945e-07 6.5495706e-07 -380.33491 0 190700 -380.33491 -380.33491 -1.0833973e-09 -3.0618773e-09 8.1112534e-09 -8.299568e-09 -380.33491 0 190728 -380.33491 -380.33491 -2.2231297e-10 1.0711686e-09 2.5391218e-09 -4.2772293e-09 -380.33491 0 Loop time of 1.7436 on 1 procs for 815 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.334135469 -380.33491074 -380.33491074 Force two-norm initial, final = 0.507661 5.04167e-12 Force max component initial, final = 0.383984 3.73651e-12 Final line search alpha, max atom move = 1 3.73651e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5309 | 1.5309 | 1.5309 | 0.0 | 87.80 Neigh | 0.04818 | 0.04818 | 0.04818 | 0.0 | 2.76 Comm | 0.039993 | 0.039993 | 0.039993 | 0.0 | 2.29 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0010383 | 0.0010383 | 0.0010383 | 0.0 | 0.06 Other | | 0.1232 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 190728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190728 -380.38991 -380.38991 -226.12437 210.84675 -290.73881 -598.48104 -380.38991 0 190800 -380.39121 -380.39121 -47.312611 -21.540049 -58.579006 -61.818776 -380.39121 0 190900 -380.39127 -380.39127 -1.5404872 -2.8080998 -3.0129913 1.1996295 -380.39127 0 191000 -380.39127 -380.39127 0.16920101 0.28824597 -0.241427 0.46078406 -380.39127 0 191100 -380.39127 -380.39127 0.56597321 0.67396683 0.56474157 0.45921123 -380.39127 0 191200 -380.39127 -380.39127 0.061331135 0.010482206 0.084362123 0.089149076 -380.39127 0 191242 -380.39127 -380.39127 -0.027666904 -0.035481672 0.031280457 -0.078799497 -380.39127 0 Loop time of 1.21518 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 = -380.389906175 -380.391267771 -380.391267771 Force two-norm initial, final = 0.620537 8.03503e-05 Force max component initial, final = 0.522703 6.88288e-05 Final line search alpha, max atom move = 1 6.88288e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0006 | 1.0006 | 1.0006 | 0.0 | 82.34 Neigh | 0.10082 | 0.10082 | 0.10082 | 0.0 | 8.30 Comm | 0.030694 | 0.030694 | 0.030694 | 0.0 | 2.53 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.05 Other | | 0.08225 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 Neighbor list builds = 112 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191242 -380.45538 -380.45538 -303.96814 102.61958 -367.14089 -647.38313 -380.45538 0 191300 -380.45677 -380.45677 5.5054503 -31.716242 50.82075 -2.5881571 -380.45677 0 191400 -380.45684 -380.45684 2.3100523 -9.5884324 0.14450885 16.374081 -380.45684 0 191500 -380.45685 -380.45685 1.7146263 3.295072 2.4487976 -0.59999056 -380.45685 0 191600 -380.45685 -380.45685 -2.2888198 -3.941154 -4.9312 2.0058947 -380.45685 0 191700 -380.45685 -380.45685 0.0021630221 0.0013127699 -0.0032000328 0.0083763292 -380.45685 0 191800 -380.45685 -380.45685 0.0043856643 0.0046844678 0.003899983 0.004572542 -380.45685 0 191900 -380.45685 -380.45685 -4.1590401e-06 -1.2519849e-06 -7.4891562e-06 -3.7359792e-06 -380.45685 0 192000 -380.45685 -380.45685 -1.9172961e-08 -2.7261867e-08 -1.5248726e-08 -1.500829e-08 -380.45685 0 192049 -380.45685 -380.45685 -2.5338543e-09 4.6818027e-09 -3.1499769e-09 -9.1333886e-09 -380.45685 0 Loop time of 1.88571 on 1 procs for 807 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.455377161 -380.456846429 -380.456846429 Force two-norm initial, final = 0.667852 9.56547e-12 Force max component initial, final = 0.565309 7.97582e-12 Final line search alpha, max atom move = 1 7.97582e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.565 | 1.565 | 1.565 | 0.0 | 82.99 Neigh | 0.14482 | 0.14482 | 0.14482 | 0.0 | 7.68 Comm | 0.046741 | 0.046741 | 0.046741 | 0.0 | 2.48 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.0010464 | 0.0010464 | 0.0010464 | 0.0 | 0.06 Other | | 0.1279 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 164 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192049 -380.52118 -380.52118 -286.64879 92.75762 -425.30298 -527.40101 -380.52118 0 192100 -380.52201 -380.52201 28.516904 25.09801 73.470886 -13.018185 -380.52201 0 192200 -380.52206 -380.52206 -0.44039228 0.19008973 -0.48660457 -1.024662 -380.52206 0 192300 -380.52206 -380.52206 0.11002386 -0.011360687 -0.0047726067 0.34620488 -380.52206 0 192400 -380.52206 -380.52206 0.0026883831 0.0023715952 0.0025616686 0.0031318854 -380.52206 0 192500 -380.52206 -380.52206 2.9466475e-05 2.0799526e-05 2.0935693e-05 4.6664205e-05 -380.52206 0 192600 -380.52206 -380.52206 2.4579603e-08 1.6639478e-08 6.2869796e-08 -5.7704658e-09 -380.52206 0 192604 -380.52206 -380.52206 -1.6300882e-08 -1.6784189e-08 -1.9965142e-08 -1.2153314e-08 -380.52206 0 Loop time of 1.2053 on 1 procs for 555 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.52118075 -380.522055841 -380.522055841 Force two-norm initial, final = 0.604832 3.59066e-11 Force max component initial, final = 0.460435 1.743e-11 Final line search alpha, max atom move = 1 1.743e-11 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.044 | 1.044 | 1.044 | 0.0 | 86.61 Neigh | 0.048671 | 0.048671 | 0.048671 | 0.0 | 4.04 Comm | 0.028056 | 0.028056 | 0.028056 | 0.0 | 2.33 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.06 Other | | 0.08374 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 192604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192604 -380.57469 -380.57469 -163.20849 248.96698 -431.76992 -306.82254 -380.57469 0 192700 -380.575 -380.575 0.10214096 -0.13605009 0.70703753 -0.26456455 -380.575 0 192800 -380.575 -380.575 -0.10744733 -0.039434725 -0.10971609 -0.17319117 -380.575 0 192900 -380.575 -380.575 -0.0038321725 -0.014960641 0.0006284627 0.0028356609 -380.575 0 193000 -380.575 -380.575 -4.2983602e-06 -3.081435e-06 -2.3144237e-06 -7.499222e-06 -380.575 0 193100 -380.575 -380.575 -2.4352629e-08 -1.8628315e-08 -2.3195272e-08 -3.12343e-08 -380.575 0 193153 -380.575 -380.575 -6.6776015e-09 -6.374421e-09 -7.7625394e-09 -5.8958441e-09 -380.575 0 Loop time of 1.17408 on 1 procs for 549 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.57468501 -380.574998089 -380.574998089 Force two-norm initial, final = 0.51317 1.16212e-11 Force max component initial, final = 0.376874 6.77669e-12 Final line search alpha, max atom move = 1 6.77669e-12 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0355 | 1.0355 | 1.0355 | 0.0 | 88.20 Neigh | 0.02808 | 0.02808 | 0.02808 | 0.0 | 2.39 Comm | 0.026609 | 0.026609 | 0.026609 | 0.0 | 2.27 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.06 Other | | 0.08303 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 193153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193153 -380.60627 -380.60627 -16.417525 448.56879 -395.162 -102.65937 -380.60627 0 193200 -380.60642 -380.60642 1.194917 3.1991496 4.955443 -4.5698416 -380.60642 0 193300 -380.60642 -380.60642 -3.8158263 -3.2717012 -3.4328883 -4.7428893 -380.60642 0 193400 -380.60643 -380.60643 0.38921742 0.38637411 -2.867841 3.6491192 -380.60643 0 193500 -380.60643 -380.60643 -0.12057756 -0.11527439 -0.087426536 -0.15903177 -380.60643 0 193600 -380.60643 -380.60643 0.0098045414 0.0078924558 0.0037458618 0.017775307 -380.60643 0 193700 -380.60643 -380.60643 0.0064010457 0.0096689468 0.0028919907 0.0066421996 -380.60643 0 193800 -380.60643 -380.60643 0.00048220228 -0.00029646072 0.0016059327 0.00013713488 -380.60643 0 193900 -380.60643 -380.60643 1.3116621e-07 -2.4563649e-07 3.2401677e-08 6.0673345e-07 -380.60643 0 194000 -380.60643 -380.60643 -7.3417765e-08 -1.010271e-07 -7.0753785e-08 -4.8472405e-08 -380.60643 0 194061 -380.60643 -380.60643 -6.3630151e-09 -4.0925681e-09 -6.591949e-09 -8.4045283e-09 -380.60643 0 Loop time of 1.93643 on 1 procs for 908 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.606266396 -380.606425323 -380.606425323 Force two-norm initial, final = 0.529625 1.01124e-11 Force max component initial, final = 0.391497 7.33548e-12 Final line search alpha, max atom move = 1 7.33548e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7281 | 1.7281 | 1.7281 | 0.0 | 89.24 Neigh | 0.025145 | 0.025145 | 0.025145 | 0.0 | 1.30 Comm | 0.043247 | 0.043247 | 0.043247 | 0.0 | 2.23 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0011661 | 0.0011661 | 0.0011661 | 0.0 | 0.06 Other | | 0.1386 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 194061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194061 -380.61192 -380.61192 115.83999 599.85319 -341.95777 89.624563 -380.61192 0 194100 -380.61212 -380.61212 1.2574021 4.1850125 1.6805307 -2.093337 -380.61212 0 194200 -380.61212 -380.61212 -0.14307813 2.5578313 2.9788566 -5.9659223 -380.61212 0 194300 -380.61212 -380.61212 -0.24707147 -0.18799093 -0.63374793 0.080524453 -380.61212 0 194400 -380.61212 -380.61212 -0.039535719 -0.041673445 -0.030157844 -0.046775867 -380.61212 0 194479 -380.61212 -380.61212 -4.7892699e-06 -0.00023551409 -0.00050211174 0.00072325801 -380.61212 0 Loop time of 0.917032 on 1 procs for 418 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.611924124 -380.612124253 -380.612124253 Force two-norm initial, final = 0.608107 8.76445e-07 Force max component initial, final = 0.523526 6.31274e-07 Final line search alpha, max atom move = 1 6.31274e-07 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8184 | 0.8184 | 0.8184 | 0.0 | 89.24 Neigh | 0.011326 | 0.011326 | 0.011326 | 0.0 | 1.24 Comm | 0.020293 | 0.020293 | 0.020293 | 0.0 | 2.21 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.06 Other | | 0.0664 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 194479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194479 -380.59099 -380.59099 208.09349 646.46528 -290.20401 268.01919 -380.59099 0 194500 -380.59132 -380.59132 -22.908426 -25.290624 0.56160398 -43.996257 -380.59132 0 194600 -380.59137 -380.59137 -0.037839918 -2.4699867 1.2899462 1.0665207 -380.59137 0 194700 -380.59137 -380.59137 0.093841307 0.15372132 0.11686013 0.010942472 -380.59137 0 194800 -380.59137 -380.59137 0.0024688644 0.0045606034 0.0013662794 0.0014797102 -380.59137 0 194900 -380.59137 -380.59137 -4.4749908e-05 -3.5896336e-05 -3.8061222e-05 -6.0292167e-05 -380.59137 0 194918 -380.59137 -380.59137 -5.2911332e-06 -1.2026093e-06 -9.5136726e-06 -5.1571177e-06 -380.59137 0 Loop time of 0.951322 on 1 procs for 439 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.590988965 -380.591367706 -380.591367706 Force two-norm initial, final = 0.662941 1.38422e-08 Force max component initial, final = 0.564251 8.30766e-09 Final line search alpha, max atom move = 1 8.30766e-09 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83552 | 0.83552 | 0.83552 | 0.0 | 87.83 Neigh | 0.025506 | 0.025506 | 0.025506 | 0.0 | 2.68 Comm | 0.021697 | 0.021697 | 0.021697 | 0.0 | 2.28 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.06 Other | | 0.06794 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 194918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194918 -380.54422 -380.54422 233.1985 555.44231 -262.44001 406.59319 -380.54422 0 195000 -380.54485 -380.54485 -9.1226096 -14.529952 -7.9807925 -4.8570848 -380.54485 0 195100 -380.54486 -380.54486 -0.45827894 1.117353 1.1046423 -3.5968321 -380.54486 0 195200 -380.54486 -380.54486 2.4928366 2.0527313 1.7535125 3.6722661 -380.54486 0 195300 -380.54486 -380.54486 -0.029168644 -1.4262747 2.6994648 -1.360696 -380.54486 0 195400 -380.54486 -380.54486 0.020364222 -0.012329622 0.041072117 0.032350169 -380.54486 0 195500 -380.54486 -380.54486 -0.0015954724 -0.0015650022 -0.0015949673 -0.0016264476 -380.54486 0 195600 -380.54486 -380.54486 4.1556477e-05 -0.0001021828 0.00027771433 -5.0862105e-05 -380.54486 0 195700 -380.54486 -380.54486 8.8688531e-09 8.2714622e-09 -2.4917099e-08 4.3252196e-08 -380.54486 0 195753 -380.54486 -380.54486 8.3020826e-09 9.6213552e-10 2.1220061e-08 2.7240512e-09 -380.54486 0 Loop time of 1.8068 on 1 procs for 835 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.544222181 -380.544856296 -380.544856296 Force two-norm initial, final = 0.646831 2.09935e-11 Force max component initial, final = 0.484875 1.85328e-11 Final line search alpha, max atom move = 1 1.85328e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6042 | 1.6042 | 1.6042 | 0.0 | 88.79 Neigh | 0.031272 | 0.031272 | 0.031272 | 0.0 | 1.73 Comm | 0.040925 | 0.040925 | 0.040925 | 0.0 | 2.27 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.0010598 | 0.0010598 | 0.0010598 | 0.0 | 0.06 Other | | 0.1291 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 195753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195753 -380.47223 -380.47223 182.40769 341.47789 -274.26542 480.01061 -380.47223 0 195800 -380.47301 -380.47301 3.2584101 -5.3465569 -2.4425371 17.564324 -380.47301 0 195900 -380.47304 -380.47304 0.87276938 0.36512166 1.102259 1.1509275 -380.47304 0 196000 -380.47304 -380.47304 0.35635071 0.66399748 0.64590923 -0.24085458 -380.47304 0 196100 -380.47304 -380.47304 0.15034142 -0.13354881 0.10948783 0.47508524 -380.47304 0 196200 -380.47304 -380.47304 0.027532935 0.057759719 -0.11019209 0.13503117 -380.47304 0 196300 -380.47304 -380.47304 -0.0013106742 0.0080585702 -0.0030363266 -0.0089542661 -380.47304 0 196400 -380.47304 -380.47304 5.5759231e-05 8.1831683e-05 7.7592591e-05 7.8534198e-06 -380.47304 0 196500 -380.47304 -380.47304 -6.9064907e-07 8.4337192e-07 8.6229811e-07 -3.7776172e-06 -380.47304 0 196600 -380.47304 -380.47304 -1.4233252e-09 -9.8291528e-11 -1.6896486e-09 -2.4820354e-09 -380.47304 0 196605 -380.47304 -380.47304 1.5855756e-09 2.4218372e-09 2.220661e-09 1.1422866e-10 -380.47304 0 Loop time of 1.88936 on 1 procs for 852 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.47223128 -380.473040714 -380.473040714 Force two-norm initial, final = 0.5732 4.43267e-12 Force max component initial, final = 0.4191 2.11446e-12 Final line search alpha, max atom move = 1 2.11446e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6075 | 1.6075 | 1.6075 | 0.0 | 85.08 Neigh | 0.1056 | 0.1056 | 0.1056 | 0.0 | 5.59 Comm | 0.04521 | 0.04521 | 0.04521 | 0.0 | 2.39 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.0010722 | 0.0010722 | 0.0010722 | 0.0 | 0.06 Other | | 0.1297 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5913 ave 5913 max 5913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 Neighbor list builds = 122 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196605 -380.37583 -380.37583 128.53888 125.31929 -263.27699 523.57434 -380.37583 0 196700 -380.3768 -380.3768 1.1996845 7.6901755 -7.9861145 3.8949924 -380.3768 0 196800 -380.3768 -380.3768 -2.1880521 -2.3814131 -4.5047903 0.3220473 -380.3768 0 196900 -380.3768 -380.3768 -0.11507248 -0.3185116 0.001996651 -0.028702487 -380.3768 0 197000 -380.3768 -380.3768 0.00098642209 -0.006191262 0.013098772 -0.0039482438 -380.3768 0 197034 -380.3768 -380.3768 -8.7424476e-05 9.1835977e-06 -6.6335497e-05 -0.00020512153 -380.3768 0 Loop time of 0.970655 on 1 procs for 429 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.375828127 -380.376796622 -380.376796622 Force two-norm initial, final = 0.531483 5.04148e-07 Force max component initial, final = 0.457202 1.79091e-07 Final line search alpha, max atom move = 1 1.79091e-07 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83389 | 0.83389 | 0.83389 | 0.0 | 85.91 Neigh | 0.045818 | 0.045818 | 0.045818 | 0.0 | 4.72 Comm | 0.022756 | 0.022756 | 0.022756 | 0.0 | 2.34 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.06 Other | | 0.06747 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 197034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197034 -380.25797 -380.25797 85.057081 -65.202958 -229.31314 549.68735 -380.25797 0 197100 -380.25914 -380.25914 -18.640606 4.6537033 -66.657373 6.0818508 -380.25914 0 197200 -380.25916 -380.25916 -0.093487223 0.17903202 -0.34503605 -0.11445765 -380.25916 0 197300 -380.25916 -380.25916 -0.02696244 -0.019780634 -0.028027345 -0.03307934 -380.25916 0 197400 -380.25916 -380.25916 0.00049256886 -0.0013589239 -0.0034156446 0.0062522751 -380.25916 0 197500 -380.25916 -380.25916 4.1053492e-05 5.5831272e-05 -3.8712432e-05 0.00010604164 -380.25916 0 197600 -380.25916 -380.25916 2.7680739e-07 -1.5329097e-08 3.5465539e-07 4.9109587e-07 -380.25916 0 197700 -380.25916 -380.25916 1.0247624e-08 1.0906297e-08 8.2850965e-09 1.1551478e-08 -380.25916 0 197764 -380.25916 -380.25916 1.0730465e-08 1.2808031e-08 1.1611866e-08 7.7714974e-09 -380.25916 0 Loop time of 1.55945 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 = -380.257973145 -380.259156933 -380.259156933 Force two-norm initial, final = 0.534074 1.66289e-11 Force max component initial, final = 0.480061 1.11876e-11 Final line search alpha, max atom move = 1 1.11876e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3694 | 1.3694 | 1.3694 | 0.0 | 87.81 Neigh | 0.043122 | 0.043122 | 0.043122 | 0.0 | 2.77 Comm | 0.036057 | 0.036057 | 0.036057 | 0.0 | 2.31 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.06 Other | | 0.1098 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 197764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197764 -380.12304 -380.12304 43.163197 -239.9106 -200.51914 569.91933 -380.12304 0 197800 -380.12454 -380.12454 -7.4232659 6.0913467 -7.6580403 -20.703104 -380.12454 0 197900 -380.12463 -380.12463 5.0307127 6.6471147 -7.9923055 16.437329 -380.12463 0 198000 -380.12463 -380.12463 0.46378323 0.36110316 0.43736383 0.5928827 -380.12463 0 198100 -380.12463 -380.12463 0.20203882 0.23236793 0.098208832 0.27553968 -380.12463 0 198200 -380.12463 -380.12463 0.0037486852 0.0065481283 0.010225226 -0.0055272988 -380.12463 0 198300 -380.12463 -380.12463 2.0895116e-05 -0.00025383051 0.00036134342 -4.4827563e-05 -380.12463 0 198400 -380.12463 -380.12463 7.9750053e-07 -1.941124e-05 1.6594199e-05 5.2095431e-06 -380.12463 0 198500 -380.12463 -380.12463 2.2586703e-06 1.3297196e-06 3.4178718e-06 2.0284194e-06 -380.12463 0 198600 -380.12463 -380.12463 -1.8549374e-08 -1.6943171e-08 -1.2759839e-08 -2.5945113e-08 -380.12463 0 198668 -380.12463 -380.12463 -7.0240286e-09 -7.5155711e-09 -6.7879553e-09 -6.7685595e-09 -380.12463 0 Loop time of 2.03956 on 1 procs for 904 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.123039392 -380.124628404 -380.124628404 Force two-norm initial, final = 0.58192 1.11934e-11 Force max component initial, final = 0.497777 6.56604e-12 Final line search alpha, max atom move = 1 6.56604e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7364 | 1.7364 | 1.7364 | 0.0 | 85.13 Neigh | 0.11174 | 0.11174 | 0.11174 | 0.0 | 5.48 Comm | 0.048982 | 0.048982 | 0.048982 | 0.0 | 2.40 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0011492 | 0.0011492 | 0.0011492 | 0.0 | 0.06 Other | | 0.1411 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 126 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198668 -379.97607 -379.97607 -2.3816132 -408.33866 -185.14084 586.33466 -379.97607 0 198700 -379.97816 -379.97816 -128.61395 -94.054883 -135.20781 -156.57914 -379.97816 0 198800 -379.97829 -379.97829 -1.8526322 -1.6479536 -2.511382 -1.3985609 -379.97829 0 198900 -379.97829 -379.97829 -0.020308679 -0.18845861 0.43812454 -0.31059196 -379.97829 0 199000 -379.97829 -379.97829 -0.028912338 -0.038664517 -0.061003324 0.012930827 -379.97829 0 199100 -379.97829 -379.97829 6.7478662e-05 3.2608858e-05 7.7612182e-05 9.2214947e-05 -379.97829 0 199200 -379.97829 -379.97829 1.4765444e-07 -1.6712622e-06 2.6924068e-06 -5.781813e-07 -379.97829 0 199300 -379.97829 -379.97829 1.8982432e-08 -6.1850625e-08 -1.4529022e-07 2.6408814e-07 -379.97829 0 199341 -379.97829 -379.97829 4.4287763e-09 2.3695471e-08 8.1262488e-10 -1.1221767e-08 -379.97829 0 Loop time of 1.44675 on 1 procs for 673 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.976071569 -379.978294658 -379.978294658 Force two-norm initial, final = 0.662516 2.32794e-11 Force max component initial, final = 0.512157 2.07057e-11 Final line search alpha, max atom move = 1 2.07057e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2619 | 1.2619 | 1.2619 | 0.0 | 87.22 Neigh | 0.049351 | 0.049351 | 0.049351 | 0.0 | 3.41 Comm | 0.033659 | 0.033659 | 0.033659 | 0.0 | 2.33 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.06 Other | | 0.1008 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 199341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199341 -379.82335 -379.82335 0.045071141 -452.07611 -139.19887 591.4102 -379.82335 0 199400 -379.8262 -379.8262 22.544088 17.06718 24.136867 26.428218 -379.8262 0 199500 -379.82624 -379.82624 0.78344466 -0.40309764 1.5934477 1.1599839 -379.82624 0 199600 -379.82624 -379.82624 0.11178674 0.1819678 0.10625227 0.047140132 -379.82624 0 199700 -379.82624 -379.82624 0.32634506 0.41538734 0.11844988 0.44519796 -379.82624 0 199800 -379.82624 -379.82624 0.0022683 0.0099268743 -0.0071025107 0.0039805366 -379.82624 0 199900 -379.82624 -379.82624 0.00032994698 0.00052405879 0.00024550378 0.00022027838 -379.82624 0 200000 -379.82624 -379.82624 1.34675e-05 3.0149324e-05 -3.778732e-06 1.4031907e-05 -379.82624 0 200005 -379.82624 -379.82624 -1.4129398e-05 -2.3585306e-05 -9.5969056e-06 -9.2059818e-06 -379.82624 0 Loop time of 1.46938 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 = -379.823350093 -379.826235645 -379.826235645 Force two-norm initial, final = 0.684096 2.37752e-08 Force max component initial, final = 0.516634 2.06127e-08 Final line search alpha, max atom move = 1 2.06127e-08 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2872 | 1.2872 | 1.2872 | 0.0 | 87.60 Neigh | 0.042496 | 0.042496 | 0.042496 | 0.0 | 2.89 Comm | 0.033801 | 0.033801 | 0.033801 | 0.0 | 2.30 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.06 Other | | 0.1048 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 200005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200005 -379.67302 -379.67302 51.909863 -373.35236 -64.999669 594.08162 -379.67302 0 200100 -379.67646 -379.67646 -6.883102 7.6050516 -0.19968215 -28.054675 -379.67646 0 200200 -379.67647 -379.67647 -2.7427812 0.45377672 -0.44291445 -8.239206 -379.67647 0 200300 -379.67647 -379.67647 -3.0697846 -2.3425564 -1.5855792 -5.2812184 -379.67647 0 200400 -379.67647 -379.67647 -0.16786397 -0.2821185 -0.19333556 -0.028137861 -379.67647 0 200500 -379.67647 -379.67647 0.10842213 0.19313424 -0.12449397 0.25662612 -379.67647 0 200600 -379.67647 -379.67647 0.09180314 -0.21545316 0.2415425 0.24932007 -379.67647 0 200700 -379.67647 -379.67647 0.013649383 0.03847098 0.0084432073 -0.0059660376 -379.67647 0 200800 -379.67647 -379.67647 0.015981005 0.012514027 0.023379461 0.012049526 -379.67647 0 200900 -379.67647 -379.67647 8.2111715e-05 5.9575034e-05 0.00014299103 4.3769087e-05 -379.67647 0 201000 -379.67647 -379.67647 6.9757402e-07 9.3458672e-06 6.0058376e-06 -1.3258983e-05 -379.67647 0 201100 -379.67647 -379.67647 2.8065774e-08 2.4094573e-08 2.7855289e-08 3.2247459e-08 -379.67647 0 201117 -379.67647 -379.67647 -2.9903998e-08 -3.215761e-08 -2.3453755e-08 -3.410063e-08 -379.67647 0 Loop time of 2.45785 on 1 procs for 1112 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.67302023 -379.676470027 -379.676470027 Force two-norm initial, final = 0.643739 4.93206e-11 Force max component initial, final = 0.519036 2.97873e-11 Final line search alpha, max atom move = 1 2.97873e-11 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1045 | 2.1045 | 2.1045 | 0.0 | 85.62 Neigh | 0.12355 | 0.12355 | 0.12355 | 0.0 | 5.03 Comm | 0.05822 | 0.05822 | 0.05822 | 0.0 | 2.37 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.01 Modify | 0.0014491 | 0.0014491 | 0.0014491 | 0.0 | 0.06 Other | | 0.1698 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35867 ave 35867 max 35867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35867 Ave neighs/atom = 309.198 Neighbor list builds = 140 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201117 -379.534 -379.534 117.57015 -256.52603 7.5307382 601.70574 -379.534 0 201200 -379.53775 -379.53775 -40.852981 -78.798177 -53.171035 9.4102704 -379.53775 0 201300 -379.53782 -379.53782 11.306032 7.9451878 7.756259 18.216649 -379.53782 0 201400 -379.53782 -379.53782 -0.32086224 -0.33662426 -0.29260259 -0.33335988 -379.53782 0 201500 -379.53782 -379.53782 0.0066538891 -0.054920567 -0.060713518 0.13559575 -379.53782 0 201600 -379.53782 -379.53782 7.3294575e-05 -0.0004365473 0.0002596896 0.00039674143 -379.53782 0 201700 -379.53782 -379.53782 -7.0603768e-05 -0.00011829606 -5.084516e-05 -4.267008e-05 -379.53782 0 201800 -379.53782 -379.53782 -3.409719e-07 3.5068588e-07 -1.9315092e-06 5.5790758e-07 -379.53782 0 201881 -379.53782 -379.53782 1.5253454e-09 1.8889515e-07 3.2702893e-07 -5.1134805e-07 -379.53782 0 Loop time of 1.67498 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 = -379.533996141 -379.537819381 -379.537819381 Force two-norm initial, final = 0.602598 6.34116e-10 Force max component initial, final = 0.525814 4.46808e-10 Final line search alpha, max atom move = 1 4.46808e-10 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4167 | 1.4167 | 1.4167 | 0.0 | 84.58 Neigh | 0.10205 | 0.10205 | 0.10205 | 0.0 | 6.09 Comm | 0.04076 | 0.04076 | 0.04076 | 0.0 | 2.43 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.0010493 | 0.0010493 | 0.0010493 | 0.0 | 0.06 Other | | 0.1143 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 Neighbor list builds = 124 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201881 -379.41465 -379.41465 175.02509 -155.91323 64.18197 616.80654 -379.41465 0 201900 -379.41799 -379.41799 42.655718 -32.186658 99.665407 60.488404 -379.41799 0 202000 -379.41858 -379.41858 -6.1693796 -3.2272802 -16.199415 0.91855684 -379.41858 0 202100 -379.41859 -379.41859 2.3871946 -0.20145949 5.2042455 2.1587977 -379.41859 0 202200 -379.4186 -379.4186 2.2318175 0.49361848 3.8974932 2.3043408 -379.4186 0 202300 -379.4186 -379.4186 0.047057206 0.18099716 0.13804509 -0.17787064 -379.4186 0 202400 -379.4186 -379.4186 0.1388363 -0.082730187 0.12951751 0.36972157 -379.4186 0 202500 -379.4186 -379.4186 -0.061904309 -0.027265586 -0.047405985 -0.11104136 -379.4186 0 202600 -379.4186 -379.4186 -5.9883184e-05 -0.00044002545 -0.0020826213 0.0023429972 -379.4186 0 202700 -379.4186 -379.4186 -0.00014381022 -0.001515559 0.0010174667 6.6661595e-05 -379.4186 0 202800 -379.4186 -379.4186 2.6320356e-07 -2.9227497e-06 -6.8507905e-08 3.7808683e-06 -379.4186 0 202856 -379.4186 -379.4186 -4.7778289e-08 -2.6526769e-07 1.5761455e-06 -1.4542127e-06 -379.4186 0 Loop time of 2.13051 on 1 procs for 975 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.414649454 -379.418595479 -379.418595479 Force two-norm initial, final = 0.587414 1.9088e-09 Force max component initial, final = 0.539186 1.37823e-09 Final line search alpha, max atom move = 1 1.37823e-09 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8405 | 1.8405 | 1.8405 | 0.0 | 86.39 Neigh | 0.089256 | 0.089256 | 0.089256 | 0.0 | 4.19 Comm | 0.050406 | 0.050406 | 0.050406 | 0.0 | 2.37 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.01 Modify | 0.0012729 | 0.0012729 | 0.0012729 | 0.0 | 0.06 Other | | 0.1488 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35871 ave 35871 max 35871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35871 Ave neighs/atom = 309.233 Neighbor list builds = 109 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202856 -379.32115 -379.32115 197.1055 -127.79921 101.19697 617.91874 -379.32115 0 202900 -379.32453 -379.32453 32.876916 21.701489 46.627337 30.301922 -379.32453 0 203000 -379.32474 -379.32474 4.983919 0.81931013 11.409885 2.7225623 -379.32474 0 203100 -379.32474 -379.32474 -7.4847531 -3.9726502 -10.883087 -7.5985221 -379.32474 0 203200 -379.32474 -379.32474 0.0024380832 -0.02121917 0.34471844 -0.31618502 -379.32474 0 203300 -379.32474 -379.32474 0.01230136 0.021348977 0.034801985 -0.019246882 -379.32474 0 203400 -379.32474 -379.32474 0.0007469212 0.00040601284 0.0013727329 0.00046201782 -379.32474 0 203500 -379.32474 -379.32474 5.9539973e-06 8.2841729e-06 5.4423352e-07 9.0335856e-06 -379.32474 0 203600 -379.32474 -379.32474 4.1962631e-09 6.5955168e-08 -4.6925648e-08 -6.4407309e-09 -379.32474 0 203700 -379.32474 -379.32474 2.1651127e-09 4.8426735e-09 -4.4151689e-09 6.0678336e-09 -379.32474 0 203758 -379.32474 -379.32474 2.9720057e-10 5.8405445e-10 9.5284737e-10 -6.4530011e-10 -379.32474 0 Loop time of 1.94422 on 1 procs for 902 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.32114909 -379.324741226 -379.324741226 Force two-norm initial, final = 0.580214 1.53651e-12 Force max component initial, final = 0.54039 8.33601e-13 Final line search alpha, max atom move = 1 8.33601e-13 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6843 | 1.6843 | 1.6843 | 0.0 | 86.63 Neigh | 0.076993 | 0.076993 | 0.076993 | 0.0 | 3.96 Comm | 0.045616 | 0.045616 | 0.045616 | 0.0 | 2.35 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0011673 | 0.0011673 | 0.0011673 | 0.0 | 0.06 Other | | 0.1359 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35856 ave 35856 max 35856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35856 Ave neighs/atom = 309.103 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 : 203758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203758 -379.25438 -379.25438 125.25869 -277.96318 111.98081 541.75845 -379.25438 0 203800 -379.25657 -379.25657 -115.43028 -52.067027 -172.66463 -121.55918 -379.25657 0 203900 -379.25671 -379.25671 -1.4853419 -7.9438641 -0.20321323 3.6910517 -379.25671 0 204000 -379.25672 -379.25672 1.8612201 0.72371343 0.41873099 4.4412159 -379.25672 0 204100 -379.25672 -379.25672 -0.73505356 0.55583165 0.73588865 -3.496881 -379.25672 0 204200 -379.25672 -379.25672 -0.032924528 -0.020532035 -0.025473724 -0.052767824 -379.25672 0 204226 -379.25672 -379.25672 -0.0035539382 -0.0020459709 -0.00090712104 -0.0077087226 -379.25672 0 Loop time of 1.04631 on 1 procs for 468 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.254377615 -379.256716526 -379.256716526 Force two-norm initial, final = 0.553027 1.91693e-05 Force max component initial, final = 0.47401 6.74399e-06 Final line search alpha, max atom move = 1 6.74399e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88046 | 0.88046 | 0.88046 | 0.0 | 84.15 Neigh | 0.068023 | 0.068023 | 0.068023 | 0.0 | 6.50 Comm | 0.025648 | 0.025648 | 0.025648 | 0.0 | 2.45 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.06 Other | | 0.07147 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 204226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204226 -379.20962 -379.20962 36.300082 -390.42343 88.108237 411.21544 -379.20962 0 204300 -379.21072 -379.21072 27.519396 22.80521 17.222829 42.530151 -379.21072 0 204400 -379.21074 -379.21074 1.0895661 0.94846117 0.75487208 1.565365 -379.21074 0 204500 -379.21074 -379.21074 0.16628782 0.1597345 0.15858216 0.18054681 -379.21074 0 204600 -379.21074 -379.21074 -0.0042935742 -0.008998594 -0.00074830186 -0.0031338268 -379.21074 0 204700 -379.21074 -379.21074 -0.001989671 0.0030829216 -0.0033680877 -0.0056838471 -379.21074 0 204800 -379.21074 -379.21074 -0.00030166962 -0.00022328972 -0.00042202913 -0.00025969 -379.21074 0 204900 -379.21074 -379.21074 -4.7716651e-06 -1.0818469e-06 -7.5243842e-06 -5.7087641e-06 -379.21074 0 205000 -379.21074 -379.21074 -9.9291494e-09 -2.5993165e-08 2.1628923e-08 -2.5423206e-08 -379.21074 0 205064 -379.21074 -379.21074 1.9209929e-09 6.5418759e-09 1.3806926e-09 -2.1595898e-09 -379.21074 0 Loop time of 1.76712 on 1 procs for 838 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.209623834 -379.210739571 -379.210739571 Force two-norm initial, final = 0.506549 7.94949e-12 Force max component initial, final = 0.359925 5.72873e-12 Final line search alpha, max atom move = 1 5.72873e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5451 | 1.5451 | 1.5451 | 0.0 | 87.44 Neigh | 0.054052 | 0.054052 | 0.054052 | 0.0 | 3.06 Comm | 0.041209 | 0.041209 | 0.041209 | 0.0 | 2.33 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.06 Other | | 0.1256 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35798 ave 35798 max 35798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35798 Ave neighs/atom = 308.603 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 : 205064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205064 -379.18541 -379.18541 19.55983 -251.11861 35.661265 274.13683 -379.18541 0 205100 -379.18573 -379.18573 6.5761149 19.601429 -17.043309 17.170225 -379.18573 0 205200 -379.18583 -379.18583 -3.4492193 -7.359419 7.2846963 -10.272935 -379.18583 0 205300 -379.18583 -379.18583 -0.6248599 -0.8540054 -1.4268474 0.40627313 -379.18583 0 205400 -379.18583 -379.18583 0.46567879 1.3836518 0.2404891 -0.22710456 -379.18583 0 205500 -379.18583 -379.18583 0.34489074 -0.098730846 0.78334071 0.35006236 -379.18583 0 205600 -379.18583 -379.18583 0.009854441 0.0072537609 0.010896156 0.011413406 -379.18583 0 205683 -379.18583 -379.18583 -0.0030769787 -0.0042521108 -0.0013475972 -0.0036312282 -379.18583 0 Loop time of 1.33747 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 = -379.185410256 -379.185833368 -379.185833368 Force two-norm initial, final = 0.328985 5.04244e-06 Force max component initial, final = 0.239997 3.72365e-06 Final line search alpha, max atom move = 1 3.72365e-06 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1537 | 1.1537 | 1.1537 | 0.0 | 86.26 Neigh | 0.056957 | 0.056957 | 0.056957 | 0.0 | 4.26 Comm | 0.03202 | 0.03202 | 0.03202 | 0.0 | 2.39 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.06 Other | | 0.09389 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5948 ave 5948 max 5948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 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 : 205683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205683 -379.18258 -379.18258 33.812198 -5.8552869 -1.8149224 109.1068 -379.18258 0 205700 -379.18264 -379.18264 12.000084 18.824268 11.440873 5.7351109 -379.18264 0 205800 -379.18266 -379.18266 8.1256204 5.2713962 7.1594297 11.946035 -379.18266 0 205900 -379.18266 -379.18266 1.649579 5.3390173 0.98516604 -1.3754463 -379.18266 0 206000 -379.18266 -379.18266 -0.55303287 -0.99304023 -0.50942055 -0.15663785 -379.18266 0 206100 -379.18266 -379.18266 0.11562088 0.55777811 0.68001195 -0.89092742 -379.18266 0 206200 -379.18266 -379.18266 0.0089879432 0.0012906701 0.0098808512 0.015792308 -379.18266 0 206300 -379.18266 -379.18266 -0.0010729721 -0.001596915 -0.00088392123 -0.00073808003 -379.18266 0 206394 -379.18266 -379.18266 8.4744121e-05 8.4752848e-05 8.6128733e-05 8.3350781e-05 -379.18266 0 Loop time of 1.47554 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 = -379.182581579 -379.182662854 -379.182662854 Force two-norm initial, final = 0.0968672 1.28675e-07 Force max component initial, final = 0.0955311 7.54176e-08 Final line search alpha, max atom move = 1 7.54176e-08 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2969 | 1.2969 | 1.2969 | 0.0 | 87.89 Neigh | 0.037706 | 0.037706 | 0.037706 | 0.0 | 2.56 Comm | 0.034201 | 0.034201 | 0.034201 | 0.0 | 2.32 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.01 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.06 Other | | 0.1057 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 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 : 206394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206394 -379.20112 -379.20112 38.66843 235.49169 -26.411748 -93.074652 -379.20112 0 206400 -379.20118 -379.20118 21.911723 -3.9498464 50.522105 19.162909 -379.20118 0 206500 -379.20124 -379.20124 4.6433353 6.1848259 3.6518358 4.0933442 -379.20124 0 206600 -379.20124 -379.20124 -0.15396773 0.013375576 0.064943538 -0.54022232 -379.20124 0 206700 -379.20124 -379.20124 -0.042469949 -0.059216597 -0.10055564 0.032362386 -379.20124 0 206800 -379.20124 -379.20124 -0.00046916188 -0.0012367646 -0.0025239838 0.0023532627 -379.20124 0 206900 -379.20124 -379.20124 0.00061417406 0.00086272652 0.00014112568 0.00083866999 -379.20124 0 207000 -379.20124 -379.20124 4.3883296e-06 7.7504028e-06 1.7241483e-06 3.6904377e-06 -379.20124 0 207100 -379.20124 -379.20124 7.60968e-09 1.3220597e-08 -8.3434006e-09 1.7951843e-08 -379.20124 0 207200 -379.20124 -379.20124 8.2210818e-09 1.0167635e-08 1.1831851e-08 2.6637593e-09 -379.20124 0 207230 -379.20124 -379.20124 -3.8969432e-09 -7.540364e-09 -1.1041584e-09 -3.0463072e-09 -379.20124 0 Loop time of 1.75237 on 1 procs for 836 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.201116288 -379.201239453 -379.201239453 Force two-norm initial, final = 0.223874 8.4671e-12 Force max component initial, final = 0.206203 6.60151e-12 Final line search alpha, max atom move = 1 6.60151e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5638 | 1.5638 | 1.5638 | 0.0 | 89.24 Neigh | 0.01928 | 0.01928 | 0.01928 | 0.0 | 1.10 Comm | 0.039706 | 0.039706 | 0.039706 | 0.0 | 2.27 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0010757 | 0.0010757 | 0.0010757 | 0.0 | 0.06 Other | | 0.1283 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 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 : 207230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207230 -379.24026 -379.24026 -5.4844995 378.6662 -64.745589 -330.37411 -379.24026 0 207300 -379.24098 -379.24098 -0.042557263 -0.39441263 -2.0770834 2.3438242 -379.24098 0 207400 -379.24099 -379.24099 9.3613086 9.3966353 9.8343619 8.8529284 -379.24099 0 207500 -379.24099 -379.24099 1.1437357 1.4010398 0.36262955 1.6675379 -379.24099 0 207600 -379.24099 -379.24099 -0.11087457 -0.11420462 -0.089754245 -0.12866484 -379.24099 0 207700 -379.24099 -379.24099 -0.0071743274 -0.018961924 0.0051839274 -0.0077449852 -379.24099 0 207800 -379.24099 -379.24099 -0.00073939437 -0.0011224161 -0.00039474392 -0.00070102307 -379.24099 0 207900 -379.24099 -379.24099 -0.00018882185 0.00018825203 -0.00052680518 -0.0002279124 -379.24099 0 208000 -379.24099 -379.24099 -6.9270263e-06 -7.8394606e-06 -7.4909023e-06 -5.4507158e-06 -379.24099 0 208100 -379.24099 -379.24099 6.0619138e-09 2.0695864e-08 1.4095594e-08 -1.6605716e-08 -379.24099 0 208200 -379.24099 -379.24099 1.1349965e-08 6.2276632e-09 -3.1582388e-09 3.0980472e-08 -379.24099 0 208251 -379.24099 -379.24099 -3.6390849e-09 1.2493964e-09 -3.7311696e-09 -8.4354816e-09 -379.24099 0 Loop time of 2.15336 on 1 procs for 1021 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.240257868 -379.240992993 -379.240992993 Force two-norm initial, final = 0.446753 8.85577e-12 Force max component initial, final = 0.331566 7.38734e-12 Final line search alpha, max atom move = 1 7.38734e-12 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8984 | 1.8984 | 1.8984 | 0.0 | 88.16 Neigh | 0.047808 | 0.047808 | 0.047808 | 0.0 | 2.22 Comm | 0.049792 | 0.049792 | 0.049792 | 0.0 | 2.31 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.0013378 | 0.0013378 | 0.0013378 | 0.0 | 0.06 Other | | 0.1557 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 208251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208251 -379.30095 -379.30095 -126.2216 308.46453 -94.053077 -593.07626 -379.30095 0 208300 -379.30309 -379.30309 23.474516 -39.91455 -15.020946 125.35904 -379.30309 0 208400 -379.30329 -379.30329 -11.964754 -31.510608 -14.711669 10.328015 -379.30329 0 208500 -379.3033 -379.3033 0.65591589 0.17251752 1.4418297 0.35340042 -379.3033 0 208600 -379.3033 -379.3033 -0.16733564 -0.32285218 -0.12323531 -0.055919418 -379.3033 0 208689 -379.3033 -379.3033 0.014889002 0.020537965 0.0037952474 0.020333793 -379.3033 0 Loop time of 1.04409 on 1 procs for 438 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.300954382 -379.303299873 -379.303299873 Force two-norm initial, final = 0.599422 2.7168e-05 Force max component initial, final = 0.519232 1.79703e-05 Final line search alpha, max atom move = 1 1.79703e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82311 | 0.82311 | 0.82311 | 0.0 | 78.84 Neigh | 0.12372 | 0.12372 | 0.12372 | 0.0 | 11.85 Comm | 0.028317 | 0.028317 | 0.028317 | 0.0 | 2.71 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.06 Other | | 0.06826 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 146 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208689 -379.3895 -379.3895 -290.27082 66.548259 -97.830741 -839.52996 -379.3895 0 208700 -379.39283 -379.39283 -162.74314 -191.18009 -60.59399 -236.45535 -379.39283 0 208800 -379.39422 -379.39422 -12.528215 -38.127148 -51.515224 52.057727 -379.39422 0 208900 -379.39431 -379.39431 8.5477127 15.495745 9.5768328 0.5705602 -379.39431 0 209000 -379.39432 -379.39432 1.1392585 -2.049393 -0.51106749 5.9782359 -379.39432 0 209100 -379.39432 -379.39432 -0.99170198 -0.35167022 -1.8872065 -0.73622925 -379.39432 0 209200 -379.39432 -379.39432 -0.69534576 -1.1782276 -0.27553948 -0.63227018 -379.39432 0 209300 -379.39432 -379.39432 -0.0032079572 -0.0042243218 -0.0029023419 -0.0024972079 -379.39432 0 209400 -379.39432 -379.39432 -7.6384197e-05 -7.6263436e-05 -7.4138625e-05 -7.8750529e-05 -379.39432 0 209500 -379.39432 -379.39432 -4.3545248e-08 -1.3127017e-07 9.023816e-07 -9.0174718e-07 -379.39432 0 209584 -379.39432 -379.39432 5.1054487e-09 1.115101e-08 -6.7873106e-10 4.8440673e-09 -379.39432 0 Loop time of 2.06575 on 1 procs for 895 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.389499976 -379.394320919 -379.394320919 Force two-norm initial, final = 0.758494 2.06645e-11 Force max component initial, final = 0.734738 9.75268e-12 Final line search alpha, max atom move = 1 9.75268e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6723 | 1.6723 | 1.6723 | 0.0 | 80.95 Neigh | 0.20092 | 0.20092 | 0.20092 | 0.0 | 9.73 Comm | 0.053303 | 0.053303 | 0.053303 | 0.0 | 2.58 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.0011289 | 0.0011289 | 0.0011289 | 0.0 | 0.05 Other | | 0.1379 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 231 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209584 -379.51152 -379.51152 -328.57163 17.518604 -73.942377 -929.29112 -379.51152 0 209600 -379.51601 -379.51601 53.89003 18.488295 57.060436 86.121358 -379.51601 0 209700 -379.51725 -379.51725 -4.2164376 -16.124607 -13.177447 16.652742 -379.51725 0 209800 -379.51726 -379.51726 3.2088352 4.9134504 5.4696738 -0.7566186 -379.51726 0 209900 -379.51726 -379.51726 -0.80326781 -0.50456473 0.24618808 -2.1514268 -379.51726 0 210000 -379.51726 -379.51726 0.00049165425 0.013775873 0.003231067 -0.015531978 -379.51726 0 210100 -379.51726 -379.51726 -8.5194494e-05 0.0017246236 -0.0048114313 0.0028312242 -379.51726 0 210200 -379.51726 -379.51726 7.7812734e-07 1.6561895e-05 -6.2643527e-06 -7.9631606e-06 -379.51726 0 210300 -379.51726 -379.51726 4.3113469e-08 6.2923855e-08 2.5169317e-08 4.1247236e-08 -379.51726 0 210400 -379.51726 -379.51726 -3.9389438e-08 1.2933062e-08 -8.5134681e-08 -4.5966695e-08 -379.51726 0 210432 -379.51726 -379.51726 -1.1944696e-08 -3.8356999e-08 2.2172498e-09 3.0566214e-10 -379.51726 0 Loop time of 1.85147 on 1 procs for 848 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.511524775 -379.517258368 -379.517258368 Force two-norm initial, final = 0.838308 3.56245e-11 Force max component initial, final = 0.81283 3.35292e-11 Final line search alpha, max atom move = 1 3.35292e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5896 | 1.5896 | 1.5896 | 0.0 | 85.86 Neigh | 0.084167 | 0.084167 | 0.084167 | 0.0 | 4.55 Comm | 0.04468 | 0.04468 | 0.04468 | 0.0 | 2.41 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.0011082 | 0.0011082 | 0.0011082 | 0.0 | 0.06 Other | | 0.1316 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 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 : 210432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210432 -379.66118 -379.66118 -255.32086 139.18118 -25.062678 -880.08108 -379.66118 0 210500 -379.66605 -379.66605 23.024215 17.516149 -34.564326 86.120823 -379.66605 0 210600 -379.66622 -379.66622 -6.6183576 -12.015252 -4.4498337 -3.3899871 -379.66622 0 210700 -379.66622 -379.66622 -3.1832723 -4.278502 -4.0195112 -1.2518037 -379.66622 0 210800 -379.66622 -379.66622 0.0088142171 0.010135245 -0.065430611 0.081738017 -379.66622 0 210900 -379.66622 -379.66622 0.0042535291 -0.0062266996 0.0061930308 0.012794256 -379.66622 0 210989 -379.66622 -379.66622 -0.0003474963 -0.00011360186 -0.00041389194 -0.00051499511 -379.66622 0 Loop time of 1.2667 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 = -379.661182131 -379.666223255 -379.666223255 Force two-norm initial, final = 0.806249 6.25768e-07 Force max component initial, final = 0.769369 4.50263e-07 Final line search alpha, max atom move = 1 4.50263e-07 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0334 | 1.0334 | 1.0334 | 0.0 | 81.58 Neigh | 0.11452 | 0.11452 | 0.11452 | 0.0 | 9.04 Comm | 0.032817 | 0.032817 | 0.032817 | 0.0 | 2.59 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.06 Other | | 0.08511 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 Neighbor list builds = 138 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210989 -379.82616 -379.82616 -139.26813 315.21034 41.122905 -774.13764 -379.82616 0 211000 -379.82955 -379.82955 40.054822 92.078347 59.898735 -31.812617 -379.82955 0 211100 -379.83011 -379.83011 5.5668997 6.6551918 8.5646982 1.4808092 -379.83011 0 211200 -379.83012 -379.83012 0.65260772 -0.3037979 0.58230164 1.6793194 -379.83012 0 211300 -379.83012 -379.83012 0.51413218 0.85965992 0.41860897 0.26412766 -379.83012 0 211400 -379.83012 -379.83012 0.1896295 0.84850404 -0.1758142 -0.10380136 -379.83012 0 211500 -379.83012 -379.83012 0.07761807 0.041798953 0.1845591 0.0064961551 -379.83012 0 211600 -379.83012 -379.83012 -0.041349025 -0.026540465 -0.03051582 -0.06699079 -379.83012 0 211700 -379.83012 -379.83012 -5.7171933e-05 0.00018824269 -0.00060857508 0.00024881659 -379.83012 0 211800 -379.83012 -379.83012 -1.6978332e-05 0.00039621465 -0.00035897211 -8.8177537e-05 -379.83012 0 211900 -379.83012 -379.83012 -2.7325906e-06 -3.0223271e-06 -2.1841431e-06 -2.9913015e-06 -379.83012 0 212000 -379.83012 -379.83012 3.3198978e-08 1.8055836e-08 2.7653584e-08 5.3887515e-08 -379.83012 0 212100 -379.83012 -379.83012 -4.5187996e-08 -5.7148468e-08 -3.9065915e-08 -3.9349605e-08 -379.83012 0 212124 -379.83012 -379.83012 4.5720059e-09 -1.9348317e-09 8.3438004e-09 7.3070488e-09 -379.83012 0 Loop time of 2.37828 on 1 procs for 1135 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.826164116 -379.830116952 -379.830116952 Force two-norm initial, final = 0.758729 1.02564e-11 Force max component initial, final = 0.676499 7.29039e-12 Final line search alpha, max atom move = 1 7.29039e-12 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.074 | 2.074 | 2.074 | 0.0 | 87.20 Neigh | 0.075378 | 0.075378 | 0.075378 | 0.0 | 3.17 Comm | 0.056021 | 0.056021 | 0.056021 | 0.0 | 2.36 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.01 Modify | 0.0014112 | 0.0014112 | 0.0014112 | 0.0 | 0.06 Other | | 0.1712 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 212124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212124 -379.99374 -379.99374 -37.448176 455.90905 111.84329 -680.09687 -379.99374 0 212200 -379.99673 -379.99673 -4.5822124 2.7046486 1.1116848 -17.562971 -379.99673 0 212300 -379.99675 -379.99675 -0.062551667 -0.36173512 -0.23862243 0.41270255 -379.99675 0 212400 -379.99675 -379.99675 -0.003290379 -0.010007603 -0.0079645486 0.0081010151 -379.99675 0 212500 -379.99675 -379.99675 -0.0029331416 0.0011294625 -0.0059811107 -0.0039477766 -379.99675 0 212600 -379.99675 -379.99675 1.1745959e-06 1.5210418e-05 -2.0937795e-06 -9.5928512e-06 -379.99675 0 212652 -379.99675 -379.99675 -8.8722369e-09 -4.8074915e-08 -1.2898755e-08 3.4356958e-08 -379.99675 0 Loop time of 1.06367 on 1 procs for 528 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.993743333 -379.996751879 -379.996751879 Force two-norm initial, final = 0.745535 1.32803e-10 Force max component initial, final = 0.5942 4.19858e-11 Final line search alpha, max atom move = 1 4.19858e-11 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92226 | 0.92226 | 0.92226 | 0.0 | 86.71 Neigh | 0.040824 | 0.040824 | 0.040824 | 0.0 | 3.84 Comm | 0.025233 | 0.025233 | 0.025233 | 0.0 | 2.37 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.06 Other | | 0.07461 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 212652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212652 -380.15334 -380.15334 -11.920585 463.80812 162.08414 -661.65402 -380.15334 0 212700 -380.15565 -380.15565 29.323113 91.85777 -3.2812437 -0.60718671 -380.15565 0 212800 -380.15577 -380.15577 3.9004203 5.5988768 3.3330351 2.769349 -380.15577 0 212900 -380.15577 -380.15577 3.3269457 3.7370931 1.9121448 4.3315993 -380.15577 0 213000 -380.15577 -380.15577 1.0758759 0.62533466 1.0650193 1.5372737 -380.15577 0 213100 -380.15577 -380.15577 -0.0025846632 -0.0094710918 0.0096594402 -0.0079423379 -380.15577 0 213200 -380.15577 -380.15577 -5.986164e-06 -9.9602568e-05 1.839922e-05 6.3244856e-05 -380.15577 0 213300 -380.15577 -380.15577 -3.8814898e-07 -5.2958607e-07 -9.5539291e-07 3.2053205e-07 -380.15577 0 213400 -380.15577 -380.15577 4.2247599e-08 1.8501495e-08 7.2833788e-08 3.5407512e-08 -380.15577 0 213500 -380.15577 -380.15577 4.0977208e-09 2.083255e-08 6.4162551e-10 -9.1810133e-09 -380.15577 0 213600 -380.15577 -380.15577 -2.2295594e-08 -3.0528369e-08 -5.7319309e-09 -3.0626482e-08 -380.15577 0 213605 -380.15577 -380.15577 2.1054741e-08 2.8946435e-09 2.8828313e-08 3.1441266e-08 -380.15577 0 Loop time of 2.03054 on 1 procs for 953 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.153335717 -380.15576688 -380.15576688 Force two-norm initial, final = 0.738901 3.89534e-11 Force max component initial, final = 0.578044 2.74774e-11 Final line search alpha, max atom move = 1 2.74774e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7549 | 1.7549 | 1.7549 | 0.0 | 86.43 Neigh | 0.079422 | 0.079422 | 0.079422 | 0.0 | 3.91 Comm | 0.048657 | 0.048657 | 0.048657 | 0.0 | 2.40 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.01 Modify | 0.0011845 | 0.0011845 | 0.0011845 | 0.0 | 0.06 Other | | 0.1461 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213605 -380.29848 -380.29848 -77.695753 298.35525 174.69253 -706.13504 -380.29848 0 213700 -380.30051 -380.30051 -31.082892 -23.032992 -35.693432 -34.522254 -380.30051 0 213800 -380.30056 -380.30056 -0.43926074 -5.4825082 -1.4556094 5.6203354 -380.30056 0 213900 -380.30056 -380.30056 -0.95369825 -1.4803874 1.5542659 -2.9349733 -380.30056 0 214000 -380.30056 -380.30056 -0.59053262 -0.96052951 -0.25156016 -0.5595082 -380.30056 0 214100 -380.30056 -380.30056 0.28091136 0.3163506 0.21953944 0.30684404 -380.30056 0 214200 -380.30056 -380.30056 0.096156961 0.21374002 0.065165513 0.0095653458 -380.30056 0 214300 -380.30056 -380.30056 -0.0077691429 -0.02577637 0.0038829186 -0.0014139774 -380.30056 0 214400 -380.30056 -380.30056 -0.00082899955 -0.00083844839 -0.00072996116 -0.0009185891 -380.30056 0 214500 -380.30056 -380.30056 -2.5859829e-06 -1.8704828e-05 3.5654525e-05 -2.4707646e-05 -380.30056 0 214600 -380.30056 -380.30056 8.1752946e-10 -1.9722137e-08 1.620492e-07 -1.3987447e-07 -380.30056 0 214700 -380.30056 -380.30056 6.7981612e-09 -3.9077489e-09 1.380658e-08 1.0495653e-08 -380.30056 0 214722 -380.30056 -380.30056 2.0142067e-09 5.2674555e-10 2.84366e-09 2.6722146e-09 -380.30056 0 Loop time of 2.4393 on 1 procs for 1117 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.298480815 -380.30055899 -380.30055899 Force two-norm initial, final = 0.702262 7.07392e-12 Force max component initial, final = 0.616883 2.48391e-12 Final line search alpha, max atom move = 1 2.48391e-12 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0771 | 2.0771 | 2.0771 | 0.0 | 85.15 Neigh | 0.12692 | 0.12692 | 0.12692 | 0.0 | 5.20 Comm | 0.059851 | 0.059851 | 0.059851 | 0.0 | 2.45 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.01 Modify | 0.0014801 | 0.0014801 | 0.0014801 | 0.0 | 0.06 Other | | 0.1736 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 Neighbor list builds = 144 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214722 -380.42473 -380.42473 -132.59328 110.86388 194.93621 -703.57992 -380.42473 0 214800 -380.4264 -380.4264 -9.4299446 -6.7640414 -17.95689 -3.5689021 -380.4264 0 214900 -380.42641 -380.42641 -0.026639321 0.21051131 -0.12116909 -0.16926019 -380.42641 0 215000 -380.42641 -380.42641 0.024211743 -0.10312567 0.05383135 0.12192955 -380.42641 0 215100 -380.42641 -380.42641 -0.00021832306 -0.00035482826 -5.8561762e-06 -0.00029428475 -380.42641 0 215200 -380.42641 -380.42641 6.8808525e-09 2.5805005e-06 2.9996349e-07 -2.8598214e-06 -380.42641 0 215300 -380.42641 -380.42641 -1.5578895e-08 -3.4103319e-10 -1.6919355e-08 -2.9476296e-08 -380.42641 0 215400 -380.42641 -380.42641 1.8679475e-08 8.4396008e-09 3.1789206e-08 1.5809618e-08 -380.42641 0 215434 -380.42641 -380.42641 4.8560491e-10 -4.0354177e-09 3.9185002e-09 1.5737323e-09 -380.42641 0 Loop time of 1.45912 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 = -380.424726333 -380.426408024 -380.426408024 Force two-norm initial, final = 0.656766 6.2185e-12 Force max component initial, final = 0.61461 3.52427e-12 Final line search alpha, max atom move = 1 3.52427e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2709 | 1.2709 | 1.2709 | 0.0 | 87.10 Neigh | 0.04846 | 0.04846 | 0.04846 | 0.0 | 3.32 Comm | 0.034628 | 0.034628 | 0.034628 | 0.0 | 2.37 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.06 Other | | 0.104 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 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 : 215434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215434 -380.52748 -380.52748 -161.09257 -68.967347 221.3537 -635.66408 -380.52748 0 215500 -380.52868 -380.52868 -15.044874 -0.61144393 -0.43642064 -44.086759 -380.52868 0 215600 -380.52875 -380.52875 11.631938 16.895004 14.807929 3.1928802 -380.52875 0 215700 -380.52877 -380.52877 3.4141186 7.9509488 7.4179445 -5.1265376 -380.52877 0 215800 -380.52877 -380.52877 1.6705844 0.48613438 0.13322203 4.3923969 -380.52877 0 215900 -380.52877 -380.52877 -0.15335625 -0.092590674 -0.12708217 -0.24039591 -380.52877 0 216000 -380.52877 -380.52877 -0.011023739 -0.0074055007 -0.023277697 -0.0023880175 -380.52877 0 216100 -380.52877 -380.52877 0.0017982879 0.0067547788 0.00032186973 -0.0016817849 -380.52877 0 216200 -380.52877 -380.52877 2.637223e-05 -0.0001205891 0.00034437815 -0.00014467236 -380.52877 0 216263 -380.52877 -380.52877 -2.3746573e-05 -4.7588969e-05 -1.5233606e-05 -8.4171436e-06 -380.52877 0 Loop time of 1.9789 on 1 procs for 829 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.527476563 -380.528770749 -380.528770749 Force two-norm initial, final = 0.599984 4.44709e-08 Force max component initial, final = 0.555226 4.15611e-08 Final line search alpha, max atom move = 1 4.15611e-08 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5101 | 1.5101 | 1.5101 | 0.0 | 76.31 Neigh | 0.28571 | 0.28571 | 0.28571 | 0.0 | 14.44 Comm | 0.055734 | 0.055734 | 0.055734 | 0.0 | 2.82 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.0010638 | 0.0010638 | 0.0010638 | 0.0 | 0.05 Other | | 0.1261 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36018 ave 36018 max 36018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36018 Ave neighs/atom = 310.5 Neighbor list builds = 342 Dangerous builds = 275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216263 -380.60386 -380.60386 -190.59677 -265.86667 230.07182 -535.99547 -380.60386 0 216300 -380.60474 -380.60474 -0.44378839 12.587916 6.5069225 -20.426204 -380.60474 0 216400 -380.60482 -380.60482 0.71509512 1.9306521 0.97676475 -0.76213149 -380.60482 0 216500 -380.60482 -380.60482 0.014584879 0.014027959 0.57679229 -0.54706561 -380.60482 0 216600 -380.60482 -380.60482 0.027957358 -0.32470015 -0.048178105 0.45675033 -380.60482 0 216700 -380.60482 -380.60482 -0.06885772 0.65640994 -0.3599435 -0.5030396 -380.60482 0 216800 -380.60482 -380.60482 0.020233827 0.012718755 -0.0055483928 0.053531119 -380.60482 0 216900 -380.60482 -380.60482 -0.0017344212 -0.0026491095 -0.0075326283 0.0049784742 -380.60482 0 217000 -380.60482 -380.60482 0.00091080717 0.00079401189 0.0010351175 0.00090329209 -380.60482 0 217100 -380.60482 -380.60482 2.1739845e-08 -3.1940486e-07 1.5039264e-07 2.3423176e-07 -380.60482 0 217188 -380.60482 -380.60482 2.2854376e-09 7.7296242e-10 2.8622843e-09 3.221066e-09 -380.60482 0 Loop time of 1.93281 on 1 procs for 925 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.603862156 -380.604817158 -380.604817158 Force two-norm initial, final = 0.566553 4.51792e-12 Force max component initial, final = 0.468113 2.81348e-12 Final line search alpha, max atom move = 1 2.81348e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6893 | 1.6893 | 1.6893 | 0.0 | 87.40 Neigh | 0.056717 | 0.056717 | 0.056717 | 0.0 | 2.93 Comm | 0.045692 | 0.045692 | 0.045692 | 0.0 | 2.36 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.0011623 | 0.0011623 | 0.0011623 | 0.0 | 0.06 Other | | 0.1397 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36050 ave 36050 max 36050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36050 Ave neighs/atom = 310.776 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 : 217188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217188 -380.65407 -380.65407 -228.84911 -476.93274 206.30887 -415.92345 -380.65407 0 217200 -380.65451 -380.65451 -9.9685209 35.983026 -104.88534 38.99675 -380.65451 0 217300 -380.65473 -380.65473 -3.6338169 -2.9464358 0.6263093 -8.5813242 -380.65473 0 217400 -380.65473 -380.65473 3.7413561 3.9950103 3.6992767 3.5297814 -380.65473 0 217500 -380.65473 -380.65473 -0.11863383 -0.13774554 -0.10946 -0.10869594 -380.65473 0 217600 -380.65473 -380.65473 -0.0084469053 -0.025064372 -0.038867636 0.038591292 -380.65473 0 217700 -380.65473 -380.65473 -9.6585009e-05 -7.0088387e-05 -5.6889637e-05 -0.000162777 -380.65473 0 217800 -380.65473 -380.65473 -1.0989668e-05 -1.0299415e-05 6.8756854e-06 -2.9545275e-05 -380.65473 0 217900 -380.65473 -380.65473 7.494588e-08 1.7863748e-07 -4.2773841e-09 5.0477549e-08 -380.65473 0 217996 -380.65473 -380.65473 -2.5005763e-09 -3.5679483e-09 -1.5758671e-09 -2.3579134e-09 -380.65473 0 Loop time of 1.71523 on 1 procs for 808 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.6540715 -380.654732024 -380.654732024 Force two-norm initial, final = 0.585662 9.04587e-12 Force max component initial, final = 0.416471 3.11589e-12 Final line search alpha, max atom move = 1 3.11589e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4859 | 1.4859 | 1.4859 | 0.0 | 86.63 Neigh | 0.064257 | 0.064257 | 0.064257 | 0.0 | 3.75 Comm | 0.040745 | 0.040745 | 0.040745 | 0.0 | 2.38 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 0.06 Other | | 0.1231 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 217996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217996 -380.67962 -380.67962 -201.70859 -576.46531 216.10822 -244.76868 -380.67962 0 218000 -380.67976 -380.67976 54.094587 -2.072313 165.34433 -0.98825285 -380.67976 0 218100 -380.67996 -380.67996 -2.4184037 0.33722145 -6.2632408 -1.3291919 -380.67996 0 218200 -380.67996 -380.67996 -0.83400713 -0.21316773 -1.9145036 -0.37435005 -380.67996 0 218300 -380.67996 -380.67996 0.042820487 0.055607161 -0.68208998 0.75494428 -380.67996 0 218377 -380.67996 -380.67996 -0.039451291 -0.017462355 0.0090684111 -0.10995993 -380.67996 0 Loop time of 0.801748 on 1 procs for 381 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.679621173 -380.679964491 -380.679964491 Force two-norm initial, final = 0.580454 9.78558e-05 Force max component initial, final = 0.503299 9.59966e-05 Final line search alpha, max atom move = 1 9.59966e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69376 | 0.69376 | 0.69376 | 0.0 | 86.53 Neigh | 0.030997 | 0.030997 | 0.030997 | 0.0 | 3.87 Comm | 0.019123 | 0.019123 | 0.019123 | 0.0 | 2.39 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.06 Other | | 0.05729 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5920 ave 5920 max 5920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 218377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218377 -380.68091 -380.68091 -104.20936 -524.84834 261.95087 -49.730629 -380.68091 0 218400 -380.68106 -380.68106 5.2387666 32.709519 -2.3989875 -14.594231 -380.68106 0 218500 -380.68106 -380.68106 -0.89947878 4.7212754 -2.9378688 -4.481843 -380.68106 0 218600 -380.68106 -380.68106 0.29644489 -0.94109444 -0.10147197 1.9319011 -380.68106 0 218700 -380.68106 -380.68106 0.0032689301 -0.0037410405 -0.0060049236 0.019552754 -380.68106 0 218790 -380.68106 -380.68106 -0.00097365014 -0.001471808 -0.001254794 -0.00019434839 -380.68106 0 Loop time of 0.855361 on 1 procs for 413 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.680913172 -380.681062326 -380.681062326 Force two-norm initial, final = 0.514364 2.05917e-06 Force max component initial, final = 0.458166 1.28517e-06 Final line search alpha, max atom move = 1 1.28517e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76337 | 0.76337 | 0.76337 | 0.0 | 89.25 Neigh | 0.0087729 | 0.0087729 | 0.0087729 | 0.0 | 1.03 Comm | 0.019455 | 0.019455 | 0.019455 | 0.0 | 2.27 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.06 Other | | 0.06311 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 218790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218790 -380.63677 -380.63677 235.49936 152.94837 200.6902 352.85953 -380.63677 0 218800 -380.63701 -380.63701 80.372251 35.469122 168.33343 37.314197 -380.63701 0 218900 -380.6371 -380.6371 -0.20259486 7.0778786 2.7367979 -10.422461 -380.6371 0 219000 -380.6371 -380.6371 -1.4225156 -0.95820322 -1.5076521 -1.8016916 -380.6371 0 219100 -380.6371 -380.6371 -0.010573631 -0.05330926 -0.037676595 0.05926496 -380.6371 0 219200 -380.6371 -380.6371 -0.0095440225 0.016112582 -0.019714424 -0.025030226 -380.6371 0 219300 -380.6371 -380.6371 -0.0037827396 -0.0067141841 -0.0011097109 -0.0035243238 -380.6371 0 219400 -380.6371 -380.6371 -0.00011755638 -0.00010244456 1.5692735e-05 -0.00026591732 -380.6371 0 219500 -380.6371 -380.6371 2.9089067e-05 2.5183618e-05 3.1286883e-05 3.07967e-05 -380.6371 0 219595 -380.6371 -380.6371 1.8683982e-08 2.4526233e-08 8.5160106e-09 2.3009704e-08 -380.6371 0 Loop time of 1.70746 on 1 procs for 805 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.636765704 -380.637097456 -380.637097456 Force two-norm initial, final = 0.382669 3.34544e-11 Force max component initial, final = 0.308006 2.1412e-11 Final line search alpha, max atom move = 1 2.1412e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4887 | 1.4887 | 1.4887 | 0.0 | 87.19 Neigh | 0.053132 | 0.053132 | 0.053132 | 0.0 | 3.11 Comm | 0.040836 | 0.040836 | 0.040836 | 0.0 | 2.39 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.0010118 | 0.0010118 | 0.0010118 | 0.0 | 0.06 Other | | 0.1236 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 219595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219595 -380.60903 -380.60903 -3.3800999 -393.71114 261.50688 122.06397 -380.60903 0 219600 -380.60912 -380.60912 -115.00082 -97.273788 -108.94829 -138.78038 -380.60912 0 219700 -380.60915 -380.60915 1.2132617 -1.7587299 3.6750971 1.7234179 -380.60915 0 219800 -380.60915 -380.60915 2.1927102 3.3985228 1.6663619 1.5132458 -380.60915 0 219900 -380.60915 -380.60915 0.4640442 0.14825378 0.31574755 0.92813127 -380.60915 0 220000 -380.60915 -380.60915 -0.20097817 -0.30631055 -0.099669889 -0.19695407 -380.60915 0 220100 -380.60915 -380.60915 -0.001714509 0.0051769705 -0.00067746762 -0.0096430298 -380.60915 0 220200 -380.60915 -380.60915 -0.0015193945 -2.3160507e-05 -0.0013928452 -0.0031421778 -380.60915 0 220300 -380.60915 -380.60915 -1.7860445e-08 -2.1277745e-07 7.9359405e-08 7.9836707e-08 -380.60915 0 220328 -380.60915 -380.60915 -1.7827529e-06 5.8500692e-05 -5.3333272e-05 -1.051568e-05 -380.60915 0 Loop time of 1.5189 on 1 procs for 733 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.609034666 -380.609148499 -380.609148499 Force two-norm initial, final = 0.426472 6.99667e-08 Force max component initial, final = 0.34372 5.10874e-08 Final line search alpha, max atom move = 1 5.10874e-08 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3517 | 1.3517 | 1.3517 | 0.0 | 88.99 Neigh | 0.020043 | 0.020043 | 0.020043 | 0.0 | 1.32 Comm | 0.034762 | 0.034762 | 0.034762 | 0.0 | 2.29 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.02 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.06 Other | | 0.1113 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36070 ave 36070 max 36070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36070 Ave neighs/atom = 310.948 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 : 220328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220328 -380.55969 -380.55969 125.5519 -227.48946 297.00522 307.13994 -380.55969 0 220400 -380.55995 -380.55995 2.5575076 1.5782835 0.0074690014 6.0867703 -380.55995 0 220500 -380.55995 -380.55995 -0.09181786 -0.06805905 -0.13790129 -0.069493238 -380.55995 0 220600 -380.55995 -380.55995 -0.18683172 -0.095437882 -0.18104116 -0.28401613 -380.55995 0 220700 -380.55995 -380.55995 -0.0053677439 0.0093615056 -0.001436006 -0.024028731 -380.55995 0 220800 -380.55995 -380.55995 -0.016066752 -0.01550704 -0.012181485 -0.02051173 -380.55995 0 220900 -380.55995 -380.55995 -0.00013108796 -0.00019669041 -0.00016590191 -3.0671549e-05 -380.55995 0 221000 -380.55995 -380.55995 -2.6740927e-07 4.7227967e-07 -7.1524853e-07 -5.5925895e-07 -380.55995 0 221100 -380.55995 -380.55995 -6.3196411e-09 2.5489201e-08 -3.0428587e-08 -1.4019537e-08 -380.55995 0 221164 -380.55995 -380.55995 -6.6175751e-09 -1.6647813e-08 -2.3342156e-09 -8.7069662e-10 -380.55995 0 Loop time of 1.73494 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 = -380.559692346 -380.559953917 -380.559953917 Force two-norm initial, final = 0.424756 1.64597e-11 Force max component initial, final = 0.26814 1.45383e-11 Final line search alpha, max atom move = 1 1.45383e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5374 | 1.5374 | 1.5374 | 0.0 | 88.61 Neigh | 0.029838 | 0.029838 | 0.029838 | 0.0 | 1.72 Comm | 0.040065 | 0.040065 | 0.040065 | 0.0 | 2.31 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 0.06 Other | | 0.1264 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36038 ave 36038 max 36038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36038 Ave neighs/atom = 310.672 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 : 221164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221164 -380.49441 -380.49441 230.26562 -116.82284 304.16109 503.45862 -380.49441 0 221200 -380.49511 -380.49511 -19.733564 -13.29964 -37.143806 -8.7572444 -380.49511 0 221300 -380.49515 -380.49515 6.5360828 9.5904184 1.7260686 8.2917612 -380.49515 0 221400 -380.49515 -380.49515 -0.34129479 0.17919608 -0.36492139 -0.83815906 -380.49515 0 221500 -380.49515 -380.49515 -0.16080022 -0.24141947 -0.064307015 -0.17667418 -380.49515 0 221600 -380.49515 -380.49515 -0.024336052 -0.0016092879 -0.0077577356 -0.063641131 -380.49515 0 221700 -380.49515 -380.49515 -0.022027185 -0.041919859 -0.11480892 0.09064722 -380.49515 0 221800 -380.49515 -380.49515 -0.023385232 -0.018603 -0.045452474 -0.0061002211 -380.49515 0 221900 -380.49515 -380.49515 -0.00076745977 7.341901e-06 0.0012651439 -0.0035748651 -380.49515 0 222000 -380.49515 -380.49515 -2.5838804e-05 -1.2615899e-05 -4.1122385e-05 -2.3778128e-05 -380.49515 0 222100 -380.49515 -380.49515 -1.7676291e-06 -2.6463614e-06 -8.2048962e-07 -1.8360363e-06 -380.49515 0 222184 -380.49515 -380.49515 2.5941596e-09 1.61805e-09 1.684007e-09 4.4804219e-09 -380.49515 0 Loop time of 2.16981 on 1 procs for 1020 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.494405496 -380.49514963 -380.49514963 Force two-norm initial, final = 0.530791 6.91015e-12 Force max component initial, final = 0.439565 3.91163e-12 Final line search alpha, max atom move = 1 3.91163e-12 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9019 | 1.9019 | 1.9019 | 0.0 | 87.65 Neigh | 0.058505 | 0.058505 | 0.058505 | 0.0 | 2.70 Comm | 0.050977 | 0.050977 | 0.050977 | 0.0 | 2.35 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.0012758 | 0.0012758 | 0.0012758 | 0.0 | 0.06 Other | | 0.1569 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36010 ave 36010 max 36010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36010 Ave neighs/atom = 310.431 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 : 222184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222184 -380.42214 -380.42214 252.36271 -143.47103 271.96409 628.59507 -380.42214 0 222200 -380.42324 -380.42324 152.21857 197.52127 35.821323 223.31311 -380.42324 0 222300 -380.42346 -380.42346 -4.7221063 -4.340699 -13.44218 3.61656 -380.42346 0 222400 -380.42346 -380.42346 1.5250359 4.1505139 2.7030878 -2.2784941 -380.42346 0 222500 -380.42346 -380.42346 -0.34193414 -1.5232051 -0.63876579 1.1361685 -380.42346 0 222600 -380.42346 -380.42346 0.15898612 0.23230462 -0.068560075 0.31321381 -380.42346 0 222606 -380.42346 -380.42346 0.070637321 0.034810206 0.091934199 0.08516756 -380.42346 0 Loop time of 0.935074 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 = -380.422142616 -380.423460995 -380.423460995 Force two-norm initial, final = 0.622697 0.000126807 Force max component initial, final = 0.548902 8.02865e-05 Final line search alpha, max atom move = 1 8.02865e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79976 | 0.79976 | 0.79976 | 0.0 | 85.53 Neigh | 0.04592 | 0.04592 | 0.04592 | 0.0 | 4.91 Comm | 0.022536 | 0.022536 | 0.022536 | 0.0 | 2.41 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.06 Other | | 0.06617 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 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 : 222606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222606 -380.35222 -380.35222 204.65983 -230.55958 227.22356 617.3155 -380.35222 0 222700 -380.35358 -380.35358 -8.5842394 4.5699946 27.713008 -58.035721 -380.35358 0 222800 -380.3536 -380.3536 -4.1439118 -3.1857648 -4.6328947 -4.6130761 -380.3536 0 222900 -380.3536 -380.3536 -0.10505604 0.43699604 -0.54314077 -0.20902339 -380.3536 0 223000 -380.3536 -380.3536 0.79435982 1.0405378 0.60227967 0.74026199 -380.3536 0 223100 -380.3536 -380.3536 0.062182703 0.094053724 0.052823528 0.039670857 -380.3536 0 223200 -380.3536 -380.3536 0.034505452 0.059827465 -0.018334628 0.062023519 -380.3536 0 223300 -380.3536 -380.3536 0.01520412 0.014115822 0.015090769 0.016405768 -380.3536 0 223318 -380.3536 -380.3536 0.094688913 0.10148666 0.090640891 0.091939192 -380.3536 0 Loop time of 1.60552 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.352224132 -380.353603963 -380.353603963 Force two-norm initial, final = 0.620796 0.000146309 Force max component initial, final = 0.539144 8.86651e-05 Final line search alpha, max atom move = 1 8.86651e-05 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3402 | 1.3402 | 1.3402 | 0.0 | 83.47 Neigh | 0.1137 | 0.1137 | 0.1137 | 0.0 | 7.08 Comm | 0.040531 | 0.040531 | 0.040531 | 0.0 | 2.52 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.06 Other | | 0.11 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35982 ave 35982 max 35982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35982 Ave neighs/atom = 310.19 Neighbor list builds = 136 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223318 -380.291 -380.291 84.348235 -393.83151 165.76833 481.10789 -380.291 0 223400 -380.29187 -380.29187 0.033020231 -26.095054 10.329715 15.8644 -380.29187 0 223500 -380.29188 -380.29188 -0.039906514 0.32452983 1.0422107 -1.48646 -380.29188 0 223600 -380.29188 -380.29188 0.19885062 0.21679573 0.20820043 0.1715557 -380.29188 0 223700 -380.29188 -380.29188 0.0065988701 0.0033597899 0.016131884 0.00030493632 -380.29188 0 223800 -380.29188 -380.29188 0.0015514919 0.00041430713 0.0017209943 0.0025191742 -380.29188 0 223900 -380.29188 -380.29188 0.00028315185 0.00054769031 0.0002560543 4.5710933e-05 -380.29188 0 224000 -380.29188 -380.29188 1.3796259e-05 0.00014424965 -5.3609989e-05 -4.9250885e-05 -380.29188 0 224100 -380.29188 -380.29188 -2.4075251e-08 -2.8140911e-08 -2.1902757e-08 -2.2182084e-08 -380.29188 0 224181 -380.29188 -380.29188 5.2629064e-10 -2.7235276e-09 -2.1761494e-10 4.5200145e-09 -380.29188 0 Loop time of 1.84794 on 1 procs for 863 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.290997182 -380.291884194 -380.291884194 Force two-norm initial, final = 0.569744 5.68991e-12 Force max component initial, final = 0.420246 3.94751e-12 Final line search alpha, max atom move = 1 3.94751e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6084 | 1.6084 | 1.6084 | 0.0 | 87.04 Neigh | 0.062679 | 0.062679 | 0.062679 | 0.0 | 3.39 Comm | 0.0437 | 0.0437 | 0.0437 | 0.0 | 2.36 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.0011041 | 0.0011041 | 0.0011041 | 0.0 | 0.06 Other | | 0.1318 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 Neighbor list builds = 71 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224181 -380.24343 -380.24343 8.8211334 -385.3522 98.389062 313.42654 -380.24343 0 224200 -380.24379 -380.24379 -2.2265009 5.609582 -4.6339397 -7.6551448 -380.24379 0 224300 -380.24383 -380.24383 -5.3760116 -5.2583062 -20.291103 9.421375 -380.24383 0 224400 -380.24383 -380.24383 -3.0151795 -3.7656329 -2.4168154 -2.8630904 -380.24383 0 224500 -380.24383 -380.24383 0.48974967 0.23071694 -0.96019475 2.1987268 -380.24383 0 224600 -380.24383 -380.24383 0.02731183 -0.0017268957 0.20941943 -0.12575704 -380.24383 0 224700 -380.24383 -380.24383 0.0053031019 0.0072379889 0.0040979983 0.0045733184 -380.24383 0 224800 -380.24383 -380.24383 -9.2836128e-07 -1.3232887e-05 2.0625407e-06 8.3852626e-06 -380.24383 0 224883 -380.24383 -380.24383 1.185619e-07 1.1699148e-07 2.3082994e-07 7.8642923e-09 -380.24383 0 Loop time of 1.50047 on 1 procs for 702 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.243427799 -380.243828659 -380.243828659 Force two-norm initial, final = 0.446323 4.73111e-10 Force max component initial, final = 0.336627 2.01632e-10 Final line search alpha, max atom move = 1 2.01632e-10 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3172 | 1.3172 | 1.3172 | 0.0 | 87.78 Neigh | 0.039327 | 0.039327 | 0.039327 | 0.0 | 2.62 Comm | 0.034929 | 0.034929 | 0.034929 | 0.0 | 2.33 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.06 Other | | 0.108 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 224883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224883 -380.21579 -380.21579 -21.810844 -219.88704 28.996225 125.45828 -380.21579 0 224900 -380.21586 -380.21586 -2.8759971 -12.57127 8.7755238 -4.8322453 -380.21586 0 225000 -380.21587 -380.21587 3.1699176 2.2175157 3.0368106 4.2554267 -380.21587 0 225100 -380.21587 -380.21587 2.9826774 3.5706758 2.3808801 2.9964763 -380.21587 0 225200 -380.21587 -380.21587 -0.1590069 0.02701246 0.21571587 -0.71974904 -380.21587 0 225300 -380.21587 -380.21587 -0.21171183 -0.23230665 -0.22337555 -0.17945329 -380.21587 0 225400 -380.21587 -380.21587 0.037035898 0.017241453 0.0059235899 0.087942652 -380.21587 0 225500 -380.21587 -380.21587 -0.080620966 -0.14363734 -0.066691271 -0.031534283 -380.21587 0 225600 -380.21587 -380.21587 -0.00055020537 -0.011856679 0.010719808 -0.00051374541 -380.21587 0 225700 -380.21587 -380.21587 -1.6503636e-05 -2.2540391e-05 -1.9591281e-05 -7.3792353e-06 -380.21587 0 225800 -380.21587 -380.21587 -2.358322e-09 -4.4563662e-09 -2.3460852e-09 -2.725145e-10 -380.21587 0 225876 -380.21587 -380.21587 -8.7523763e-09 2.117234e-09 -3.5966213e-11 -2.8338397e-08 -380.21587 0 Loop time of 2.08555 on 1 procs for 993 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.215785655 -380.21587361 -380.21587361 Force two-norm initial, final = 0.224142 2.50376e-11 Force max component initial, final = 0.192087 2.47533e-11 Final line search alpha, max atom move = 1 2.47533e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.87 | 1.87 | 1.87 | 0.0 | 89.67 Neigh | 0.013223 | 0.013223 | 0.013223 | 0.0 | 0.63 Comm | 0.046974 | 0.046974 | 0.046974 | 0.0 | 2.25 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.0012774 | 0.0012774 | 0.0012774 | 0.0 | 0.06 Other | | 0.1538 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 225876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225876 -380.21201 -380.21201 -41.516107 -9.5245472 -42.807967 -72.215806 -380.21201 0 225900 -380.21204 -380.21204 2.5200532 -0.57331036 3.7587774 4.3746925 -380.21204 0 226000 -380.21205 -380.21205 1.0907657 4.256426 2.7876514 -3.7717802 -380.21205 0 226100 -380.21205 -380.21205 0.11609707 0.51069312 0.011579634 -0.17398153 -380.21205 0 226200 -380.21205 -380.21205 -0.00022160711 0.00015729967 -0.00027830651 -0.00054381449 -380.21205 0 226300 -380.21205 -380.21205 2.3013318e-05 8.2889991e-05 -3.4566772e-05 2.0716734e-05 -380.21205 0 226400 -380.21205 -380.21205 5.870386e-08 -1.7871861e-08 1.0335911e-07 9.0624336e-08 -380.21205 0 226407 -380.21205 -380.21205 -4.263037e-09 -2.2191325e-09 -2.7503256e-09 -7.819653e-09 -380.21205 0 Loop time of 1.11292 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 = -380.212005524 -380.212045599 -380.212045599 Force two-norm initial, final = 0.0762484 1.18623e-11 Force max component initial, final = 0.0630849 6.8309e-12 Final line search alpha, max atom move = 1 6.8309e-12 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99227 | 0.99227 | 0.99227 | 0.0 | 89.16 Neigh | 0.014093 | 0.014093 | 0.014093 | 0.0 | 1.27 Comm | 0.025213 | 0.025213 | 0.025213 | 0.0 | 2.27 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.06 Other | | 0.08049 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 226407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226407 -380.23193 -380.23193 -59.337569 186.54355 -111.47776 -253.07849 -380.23193 0 226500 -380.23221 -380.23221 -0.38627603 -1.8623651 0.39492439 0.30861262 -380.23221 0 226600 -380.23221 -380.23221 1.731727 0.27958072 2.0348087 2.8807915 -380.23221 0 226700 -380.23221 -380.23221 0.056489413 0.041758047 0.057906834 0.069803358 -380.23221 0 226800 -380.23221 -380.23221 0.0025622289 0.0036827246 0.0019307753 0.002073187 -380.23221 0 226900 -380.23221 -380.23221 -0.0001354733 -0.00011013773 -3.4522813e-05 -0.00026175936 -380.23221 0 227000 -380.23221 -380.23221 1.7531951e-05 1.9491246e-05 1.6623823e-05 1.6480783e-05 -380.23221 0 227100 -380.23221 -380.23221 -8.230978e-10 2.2212141e-08 6.1973614e-09 -3.0878796e-08 -380.23221 0 227200 -380.23221 -380.23221 -1.4197304e-09 -4.4897745e-09 2.3611665e-10 -5.5332236e-12 -380.23221 0 227263 -380.23221 -380.23221 -5.7918803e-09 -8.225789e-09 -3.1333502e-09 -6.0165017e-09 -380.23221 0 Loop time of 1.75739 on 1 procs for 856 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.23193485 -380.232211914 -380.232211914 Force two-norm initial, final = 0.295772 9.49575e-12 Force max component initial, final = 0.221072 7.18422e-12 Final line search alpha, max atom move = 1 7.18422e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5673 | 1.5673 | 1.5673 | 0.0 | 89.18 Neigh | 0.024011 | 0.024011 | 0.024011 | 0.0 | 1.37 Comm | 0.0395 | 0.0395 | 0.0395 | 0.0 | 2.25 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0010595 | 0.0010595 | 0.0010595 | 0.0 | 0.06 Other | | 0.1253 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 Neighbor list builds = 29 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 : 227263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227263 -380.27207 -380.27207 -107.1625 276.79975 -179.08489 -419.20238 -380.27207 0 227300 -380.27276 -380.27276 -8.356877 -5.1410705 -11.920575 -8.0089855 -380.27276 0 227400 -380.27281 -380.27281 -1.3887568 -2.6455138 -1.4622002 -0.05855641 -380.27281 0 227500 -380.27281 -380.27281 -0.11367229 -0.16596853 0.10924914 -0.28429747 -380.27281 0 227600 -380.27281 -380.27281 -0.010503583 -0.030465342 -0.01254837 0.011502964 -380.27281 0 227700 -380.27281 -380.27281 -0.00011168989 -0.00012810503 -6.0456444e-05 -0.00014650819 -380.27281 0 227800 -380.27281 -380.27281 -6.3756747e-06 -4.3158033e-06 -8.4613251e-06 -6.3498956e-06 -380.27281 0 227900 -380.27281 -380.27281 5.2487997e-07 5.6036916e-07 6.2886296e-07 3.854078e-07 -380.27281 0 228000 -380.27281 -380.27281 -1.539175e-09 -6.6157731e-09 6.5731798e-10 1.3409301e-09 -380.27281 0 228050 -380.27281 -380.27281 3.4835901e-10 -1.2715018e-08 9.1365298e-09 4.623565e-09 -380.27281 0 Loop time of 1.67728 on 1 procs for 787 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.27207352 -380.272813955 -380.272813955 Force two-norm initial, final = 0.473281 1.58985e-11 Force max component initial, final = 0.366165 1.11031e-11 Final line search alpha, max atom move = 1 1.11031e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4793 | 1.4793 | 1.4793 | 0.0 | 88.20 Neigh | 0.038831 | 0.038831 | 0.038831 | 0.0 | 2.32 Comm | 0.038397 | 0.038397 | 0.038397 | 0.0 | 2.29 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.00097418 | 0.00097418 | 0.00097418 | 0.0 | 0.06 Other | | 0.1196 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 228050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228050 -380.32836 -380.32836 -208.80165 185.97111 -245.4281 -566.94795 -380.32836 0 228100 -380.32958 -380.32958 9.2794538 -0.7990007 30.509473 -1.8721108 -380.32958 0 228200 -380.32967 -380.32967 -0.86290336 -4.5884119 4.1549577 -2.1552559 -380.32967 0 228300 -380.32967 -380.32967 2.8547539 1.1826794 5.2319507 2.1496316 -380.32967 0 228400 -380.32967 -380.32967 0.075381463 -0.082320032 0.35468767 -0.046223249 -380.32967 0 228500 -380.32967 -380.32967 0.036659057 -0.0041104484 0.064998434 0.049089186 -380.32967 0 228600 -380.32967 -380.32967 -0.0041439561 -0.00099078927 -0.0059482259 -0.0054928531 -380.32967 0 228700 -380.32967 -380.32967 5.2104521e-05 1.1569259e-05 7.9631066e-05 6.5113238e-05 -380.32967 0 228800 -380.32967 -380.32967 -2.7065651e-05 -3.2020613e-05 -4.1166471e-05 -8.0098674e-06 -380.32967 0 228816 -380.32967 -380.32967 -1.0781977e-06 -4.9557565e-07 -1.6197974e-06 -1.1192199e-06 -380.32967 0 Loop time of 1.66298 on 1 procs for 766 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.32835516 -380.329670736 -380.329670736 Force two-norm initial, final = 0.575127 1.80321e-09 Force max component initial, final = 0.495166 1.41454e-09 Final line search alpha, max atom move = 1 1.41454e-09 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4437 | 1.4437 | 1.4437 | 0.0 | 86.81 Neigh | 0.061922 | 0.061922 | 0.061922 | 0.0 | 3.72 Comm | 0.039171 | 0.039171 | 0.039171 | 0.0 | 2.36 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.06 Other | | 0.1171 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 228816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228816 -380.39556 -380.39556 -248.84741 149.44725 -299.39062 -596.59886 -380.39556 0 228900 -380.39687 -380.39687 -23.053404 -20.106343 -11.191545 -37.862325 -380.39687 0 229000 -380.39693 -380.39693 6.4701052 2.9676542 -0.92732595 17.369987 -380.39693 0 229100 -380.39693 -380.39693 2.2029667 4.0883598 2.9833619 -0.46282171 -380.39693 0 229200 -380.39693 -380.39693 0.18322412 0.26885367 0.62127674 -0.34045805 -380.39693 0 229300 -380.39693 -380.39693 0.028095216 0.029017392 0.021546332 0.033721925 -380.39693 0 229400 -380.39693 -380.39693 0.0017380865 0.00069415337 -0.0043187158 0.008838822 -380.39693 0 229500 -380.39693 -380.39693 -2.164383e-05 -0.00052259275 -0.0012444431 0.0017021044 -380.39693 0 229600 -380.39693 -380.39693 7.5532016e-08 1.2866625e-07 1.1590321e-07 -1.7973414e-08 -380.39693 0 229606 -380.39693 -380.39693 -9.1234559e-09 -6.1796707e-08 6.660442e-08 -3.2178081e-08 -380.39693 0 Loop time of 1.83624 on 1 procs for 790 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.395561392 -380.396930465 -380.396930465 Force two-norm initial, final = 0.609324 1.4747e-10 Force max component initial, final = 0.52097 5.81554e-11 Final line search alpha, max atom move = 1 5.81554e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4978 | 1.4978 | 1.4978 | 0.0 | 81.57 Neigh | 0.1686 | 0.1686 | 0.1686 | 0.0 | 9.18 Comm | 0.046927 | 0.046927 | 0.046927 | 0.0 | 2.56 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.0010278 | 0.0010278 | 0.0010278 | 0.0 | 0.06 Other | | 0.1217 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 194 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229606 -380.46375 -380.46375 -214.23116 176.27981 -346.05735 -472.91594 -380.46375 0 229700 -380.46453 -380.46453 3.8530598 -14.213518 -8.7375548 34.510253 -380.46453 0 229800 -380.46454 -380.46454 -0.10616204 0.10232776 -1.2485481 0.82773424 -380.46454 0 229900 -380.46454 -380.46454 -0.018021187 -0.059955323 -0.10113958 0.10703134 -380.46454 0 229975 -380.46454 -380.46454 -0.0027896873 -0.016779448 0.0096092346 -0.0011988483 -380.46454 0 Loop time of 0.820471 on 1 procs for 369 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.463745318 -380.464535978 -380.464535978 Force two-norm initial, final = 0.542021 1.81481e-05 Force max component initial, final = 0.412885 1.46442e-05 Final line search alpha, max atom move = 1 1.46442e-05 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7019 | 0.7019 | 0.7019 | 0.0 | 85.55 Neigh | 0.042125 | 0.042125 | 0.042125 | 0.0 | 5.13 Comm | 0.019431 | 0.019431 | 0.019431 | 0.0 | 2.37 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.06 Other | | 0.05644 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 229975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229975 -380.52082 -380.52082 -100.84235 309.37459 -356.70733 -255.19432 -380.52082 0 230000 -380.52105 -380.52105 -5.2043311 8.2451351 -12.231648 -11.62648 -380.52105 0 230100 -380.52107 -380.52107 2.5276414 -3.5322846 7.5669776 3.5482311 -380.52107 0 230200 -380.52108 -380.52108 -0.6361272 0.37150083 -2.2325105 -0.047371935 -380.52108 0 230300 -380.52108 -380.52108 0.20302131 -0.38963014 0.25681965 0.74187442 -380.52108 0 230400 -380.52108 -380.52108 0.040560928 0.068040732 -0.095820883 0.14946294 -380.52108 0 230500 -380.52108 -380.52108 0.00034778125 0.00075669839 -0.00065603742 0.0009426828 -380.52108 0 230584 -380.52108 -380.52108 8.100935e-05 -0.00013621905 0.00024822968 0.00013101743 -380.52108 0 Loop time of 1.31573 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 = -380.520816282 -380.521076131 -380.521076131 Force two-norm initial, final = 0.470445 3.2489e-07 Force max component initial, final = 0.31138 2.16724e-07 Final line search alpha, max atom move = 1 2.16724e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1516 | 1.1516 | 1.1516 | 0.0 | 87.53 Neigh | 0.039958 | 0.039958 | 0.039958 | 0.0 | 3.04 Comm | 0.030246 | 0.030246 | 0.030246 | 0.0 | 2.30 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.06 Other | | 0.09297 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 230584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230584 -380.55751 -380.55751 32.664887 483.0694 -327.68684 -57.387901 -380.55751 0 230600 -380.55765 -380.55765 -39.80377 -21.841041 -52.562305 -45.007965 -380.55765 0 230700 -380.55765 -380.55765 0.070489039 3.4897587 -1.2422177 -2.0360739 -380.55765 0 230800 -380.55765 -380.55765 0.51312188 -1.0117376 1.841488 0.70961516 -380.55765 0 230900 -380.55765 -380.55765 0.12426614 0.19926274 -0.034309152 0.20784484 -380.55765 0 231000 -380.55765 -380.55765 0.0015474308 -0.026426001 0.020265346 0.010802947 -380.55765 0 231069 -380.55765 -380.55765 0.027817065 0.023679959 -0.01230189 0.072073127 -380.55765 0 Loop time of 1.0145 on 1 procs for 485 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.557513693 -380.557651415 -380.557651415 Force two-norm initial, final = 0.51215 6.75498e-05 Force max component initial, final = 0.421656 6.29143e-05 Final line search alpha, max atom move = 1 6.29143e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90798 | 0.90798 | 0.90798 | 0.0 | 89.50 Neigh | 0.010806 | 0.010806 | 0.010806 | 0.0 | 1.07 Comm | 0.022586 | 0.022586 | 0.022586 | 0.0 | 2.23 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.06 Other | | 0.07235 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 231069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231069 -380.56994 -380.56994 144.01852 601.43904 -288.24521 118.86174 -380.56994 0 231100 -380.57015 -380.57015 29.069828 24.435962 38.413292 24.360229 -380.57015 0 231200 -380.57016 -380.57016 4.3954981 -3.2115046 6.2777245 10.120274 -380.57016 0 231300 -380.57016 -380.57016 -0.30462383 -0.10471969 -0.19674177 -0.61241003 -380.57016 0 231400 -380.57016 -380.57016 0.00061314874 0.0012424445 -0.0045227932 0.0051197949 -380.57016 0 231500 -380.57016 -380.57016 -7.299055e-05 -5.2130386e-05 -9.5924589e-05 -7.0916675e-05 -380.57016 0 231600 -380.57016 -380.57016 -2.6575146e-08 -1.6299376e-07 2.6767654e-07 -1.8440822e-07 -380.57016 0 231654 -380.57016 -380.57016 2.8247543e-09 5.8681319e-09 8.8906146e-09 -6.2844836e-09 -380.57016 0 Loop time of 1.24697 on 1 procs for 585 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.56994192 -380.570157547 -380.570157547 Force two-norm initial, final = 0.59214 1.12589e-11 Force max component initial, final = 0.524987 7.76356e-12 Final line search alpha, max atom move = 1 7.76356e-12 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0952 | 1.0952 | 1.0952 | 0.0 | 87.83 Neigh | 0.034207 | 0.034207 | 0.034207 | 0.0 | 2.74 Comm | 0.028639 | 0.028639 | 0.028639 | 0.0 | 2.30 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.06 Other | | 0.08808 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 Neighbor list builds = 40 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231654 -380.55746 -380.55746 201.98904 607.00975 -266.87374 265.83111 -380.55746 0 231700 -380.55782 -380.55782 -21.926431 -26.083962 -23.728075 -15.967257 -380.55782 0 231800 -380.55785 -380.55785 -3.0756227 -3.3203895 3.0575321 -8.9640108 -380.55785 0 231900 -380.55785 -380.55785 -0.57994571 -0.58450676 -0.53191289 -0.6234175 -380.55785 0 232000 -380.55785 -380.55785 0.0012847716 0.054808859 0.060663346 -0.11161789 -380.55785 0 232100 -380.55785 -380.55785 -0.068470837 -0.084958837 -0.059047291 -0.061406382 -380.55785 0 232200 -380.55785 -380.55785 -0.00048125804 -0.0013449248 -0.0002285681 0.00012971878 -380.55785 0 232300 -380.55785 -380.55785 8.991238e-06 2.2411749e-06 -7.2550808e-05 9.7283347e-05 -380.55785 0 232308 -380.55785 -380.55785 -9.3890272e-06 -4.3741539e-05 9.472081e-05 -7.9146352e-05 -380.55785 0 Loop time of 1.39648 on 1 procs for 654 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.557458471 -380.557850242 -380.557850242 Force two-norm initial, final = 0.625717 1.15073e-07 Force max component initial, final = 0.529902 8.27255e-08 Final line search alpha, max atom move = 1 8.27255e-08 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2206 | 1.2206 | 1.2206 | 0.0 | 87.41 Neigh | 0.044666 | 0.044666 | 0.044666 | 0.0 | 3.20 Comm | 0.032241 | 0.032241 | 0.032241 | 0.0 | 2.31 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.06 Other | | 0.09797 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 232308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232308 -380.52036 -380.52036 182.26802 475.71835 -287.44613 358.53185 -380.52036 0 232400 -380.52089 -380.52089 18.020394 19.318579 17.237777 17.504826 -380.52089 0 232500 -380.5209 -380.5209 -0.21086239 -4.4258501 -5.6521425 9.4454054 -380.5209 0 232600 -380.52091 -380.52091 -2.7440137 -3.0977263 -3.2545464 -1.8797683 -380.52091 0 232700 -380.52091 -380.52091 -0.042988348 0.021852073 -0.13435702 -0.016460097 -380.52091 0 232800 -380.52091 -380.52091 -0.029093916 -0.054277093 -0.022183342 -0.010821312 -380.52091 0 232900 -380.52091 -380.52091 -0.00024675086 -0.00036904861 -0.00015545673 -0.00021574723 -380.52091 0 233000 -380.52091 -380.52091 -0.00019804519 4.5921809e-05 -0.00052905514 -0.00011100223 -380.52091 0 233100 -380.52091 -380.52091 -8.7770528e-09 3.1238821e-08 -5.8504341e-08 9.3436191e-10 -380.52091 0 233200 -380.52091 -380.52091 5.159879e-10 -2.733021e-09 4.4331647e-09 -1.5218001e-10 -380.52091 0 233252 -380.52091 -380.52091 -8.8786687e-09 -2.2405464e-08 -7.1435005e-10 -3.5161915e-09 -380.52091 0 Loop time of 2.2021 on 1 procs for 944 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.520364032 -380.520905734 -380.520905734 Force two-norm initial, final = 0.580888 2.02116e-11 Force max component initial, final = 0.415351 1.95598e-11 Final line search alpha, max atom move = 1 1.95598e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.803 | 1.803 | 1.803 | 0.0 | 81.87 Neigh | 0.19589 | 0.19589 | 0.19589 | 0.0 | 8.90 Comm | 0.055628 | 0.055628 | 0.055628 | 0.0 | 2.53 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.0011911 | 0.0011911 | 0.0011911 | 0.0 | 0.05 Other | | 0.1462 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 218 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233252 -380.4586 -380.4586 123.81215 272.72681 -312.39277 411.1024 -380.4586 0 233300 -380.45922 -380.45922 4.6507552 4.4059045 4.961638 4.584723 -380.45922 0 233400 -380.45924 -380.45924 0.41917332 0.19555801 0.46670882 0.59525312 -380.45924 0 233500 -380.45924 -380.45924 0.20375949 -0.43093547 0.49307344 0.5491405 -380.45924 0 233516 -380.45924 -380.45924 0.021650326 -0.057954613 0.033573574 0.089332016 -380.45924 0 Loop time of 0.59557 on 1 procs for 264 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.458600427 -380.459238243 -380.459238243 Force two-norm initial, final = 0.514696 0.000138967 Force max component initial, final = 0.358987 7.79989e-05 Final line search alpha, max atom move = 1 7.79989e-05 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51058 | 0.51058 | 0.51058 | 0.0 | 85.73 Neigh | 0.029217 | 0.029217 | 0.029217 | 0.0 | 4.91 Comm | 0.014196 | 0.014196 | 0.014196 | 0.0 | 2.38 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.06 Other | | 0.04117 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5913 ave 5913 max 5913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 233516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233516 -380.37332 -380.37332 87.6336 97.975786 -287.75989 452.6849 -380.37332 0 233600 -380.37406 -380.37406 7.1834481 6.5275033 8.6306356 6.3922052 -380.37406 0 233700 -380.37407 -380.37407 0.46504669 -1.1345018 0.30526804 2.2243738 -380.37407 0 233800 -380.37407 -380.37407 0.090047466 0.047183151 0.14658439 0.076374853 -380.37407 0 233900 -380.37407 -380.37407 -0.0041915833 -0.0056411999 -0.0022814711 -0.0046520787 -380.37407 0 234000 -380.37407 -380.37407 -3.4479973e-07 -1.312131e-06 -3.720905e-06 3.9986369e-06 -380.37407 0 234100 -380.37407 -380.37407 1.873275e-08 1.7662366e-08 3.1106833e-08 7.4290513e-09 -380.37407 0 234200 -380.37407 -380.37407 1.0147072e-09 2.1902238e-09 4.0354476e-09 -3.1815498e-09 -380.37407 0 234244 -380.37407 -380.37407 8.5532106e-10 1.5826499e-09 -5.2555824e-09 6.2388956e-09 -380.37407 0 Loop time of 1.54208 on 1 procs for 728 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.373321683 -380.37407021 -380.37407021 Force two-norm initial, final = 0.482844 7.52903e-12 Force max component initial, final = 0.395341 5.4477e-12 Final line search alpha, max atom move = 1 5.4477e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3441 | 1.3441 | 1.3441 | 0.0 | 87.16 Neigh | 0.052583 | 0.052583 | 0.052583 | 0.0 | 3.41 Comm | 0.036144 | 0.036144 | 0.036144 | 0.0 | 2.34 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.06 Other | | 0.1081 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 234244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234244 -380.2674 -380.2674 57.236241 -65.604603 -237.51691 474.83023 -380.2674 0 234300 -380.26823 -380.26823 22.616475 62.08639 -36.712889 42.475924 -380.26823 0 234400 -380.26827 -380.26827 -0.82493957 -2.0788777 1.6360982 -2.0320392 -380.26827 0 234500 -380.26827 -380.26827 -0.089067902 -0.56226142 0.23702429 0.05803343 -380.26827 0 234600 -380.26827 -380.26827 -0.00067859268 -0.0021740016 -0.0033636077 0.0035018312 -380.26827 0 234700 -380.26827 -380.26827 -9.5872561e-05 -4.5656618e-05 -0.00028446457 4.2503509e-05 -380.26827 0 234800 -380.26827 -380.26827 -1.1953005e-06 -8.4371941e-08 -1.8341465e-06 -1.6673831e-06 -380.26827 0 234892 -380.26827 -380.26827 8.0198076e-09 -2.8093893e-09 1.2486763e-08 1.438205e-08 -380.26827 0 Loop time of 1.41149 on 1 procs for 648 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.267400196 -380.268272306 -380.268272306 Force two-norm initial, final = 0.476002 1.90196e-11 Force max component initial, final = 0.414718 1.25588e-11 Final line search alpha, max atom move = 1 1.25588e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.213 | 1.213 | 1.213 | 0.0 | 85.94 Neigh | 0.065798 | 0.065798 | 0.065798 | 0.0 | 4.66 Comm | 0.0333 | 0.0333 | 0.0333 | 0.0 | 2.36 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.06 Other | | 0.09836 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 78 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234892 -380.14441 -380.14441 30.553227 -216.0848 -188.94872 496.69319 -380.14441 0 234900 -380.14526 -380.14526 -36.523812 -275.22806 202.73565 -37.079029 -380.14526 0 235000 -380.14555 -380.14555 -9.4017015 -9.7543383 -5.2831922 -13.167574 -380.14555 0 235100 -380.14555 -380.14555 2.2619531 3.6223158 0.97829844 2.185245 -380.14555 0 235200 -380.14555 -380.14555 0.043659839 0.15313219 0.23701234 -0.25916501 -380.14555 0 235300 -380.14555 -380.14555 0.065281132 0.072520967 0.1154077 0.0079147315 -380.14555 0 235400 -380.14555 -380.14555 -0.0005892495 -0.0012855651 -0.00059887402 0.00011669068 -380.14555 0 235500 -380.14555 -380.14555 2.8914271e-05 9.1814285e-05 3.4504622e-05 -3.9576094e-05 -380.14555 0 235520 -380.14555 -380.14555 -6.4672692e-06 -5.5423114e-05 -3.5966262e-05 7.1987569e-05 -380.14555 0 Loop time of 1.35319 on 1 procs for 628 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.144408962 -380.145550404 -380.145550404 Force two-norm initial, final = 0.512785 8.561e-08 Force max component initial, final = 0.433843 6.28639e-08 Final line search alpha, max atom move = 1 6.28639e-08 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1814 | 1.1814 | 1.1814 | 0.0 | 87.30 Neigh | 0.044774 | 0.044774 | 0.044774 | 0.0 | 3.31 Comm | 0.031272 | 0.031272 | 0.031272 | 0.0 | 2.31 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.06 Other | | 0.09475 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 235520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235520 -380.00837 -380.00837 -4.2628345 -376.15904 -162.03586 525.4064 -380.00837 0 235600 -380.01001 -380.01001 -0.14891896 30.355452 -11.585816 -19.216392 -380.01001 0 235700 -380.01003 -380.01003 0.16351474 0.93359112 0.79501223 -1.2380591 -380.01003 0 235800 -380.01003 -380.01003 -0.0017583985 -0.012341838 -0.010919391 0.017986034 -380.01003 0 235900 -380.01003 -380.01003 0.0021646044 -0.00067090755 0.0051647778 0.0019999429 -380.01003 0 236000 -380.01003 -380.01003 1.3179695e-06 1.6163627e-05 -1.6022073e-05 3.8123545e-06 -380.01003 0 236100 -380.01003 -380.01003 -1.5738786e-08 1.1795667e-08 -5.7448422e-08 -1.563603e-09 -380.01003 0 236199 -380.01003 -380.01003 -1.1447366e-09 -3.4708031e-09 -2.6008664e-09 2.6374598e-09 -380.01003 0 Loop time of 1.47408 on 1 procs for 679 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.008367394 -380.010026095 -380.010026095 Force two-norm initial, final = 0.597126 4.76082e-12 Force max component initial, final = 0.45895 3.03278e-12 Final line search alpha, max atom move = 1 3.03278e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2984 | 1.2984 | 1.2984 | 0.0 | 88.08 Neigh | 0.036087 | 0.036087 | 0.036087 | 0.0 | 2.45 Comm | 0.033615 | 0.033615 | 0.033615 | 0.0 | 2.28 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.06 Other | | 0.1049 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 236199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236199 -379.86423 -379.86423 -11.438078 -458.8252 -124.10879 548.61976 -379.86423 0 236200 -379.86439 -379.86439 17.827587 14.587365 78.183549 -39.288154 -379.86439 0 236300 -379.86651 -379.86651 -6.0669442 -2.711786 -13.059145 -2.4299019 -379.86651 0 236400 -379.86652 -379.86652 -2.0639054 -1.1292815 -2.567154 -2.4952808 -379.86652 0 236500 -379.86652 -379.86652 0.1675426 0.19935779 0.30195765 0.0013123653 -379.86652 0 236600 -379.86652 -379.86652 0.10098982 0.11530035 0.074960174 0.11270893 -379.86652 0 236643 -379.86652 -379.86652 -0.0017397672 0.0043037363 3.7071227e-05 -0.0095601091 -379.86652 0 Loop time of 0.97314 on 1 procs for 444 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.864231336 -379.866520066 -379.866520066 Force two-norm initial, final = 0.653537 1.86524e-05 Force max component initial, final = 0.479254 8.34914e-06 Final line search alpha, max atom move = 1 8.34914e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83217 | 0.83217 | 0.83217 | 0.0 | 85.51 Neigh | 0.049912 | 0.049912 | 0.049912 | 0.0 | 5.13 Comm | 0.023216 | 0.023216 | 0.023216 | 0.0 | 2.39 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.06 Other | | 0.06713 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 236643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236643 -379.71925 -379.71925 38.83038 -399.63671 -51.579004 567.70686 -379.71925 0 236700 -379.72205 -379.72205 10.63564 31.756889 -52.217657 52.367689 -379.72205 0 236800 -379.72214 -379.72214 -2.6922659 -1.2846438 -7.748031 0.95587704 -379.72214 0 236900 -379.72214 -379.72214 0.24561455 0.4726389 0.31130596 -0.047101199 -379.72214 0 237000 -379.72214 -379.72214 2.2265145 1.4710104 2.1399423 3.0685908 -379.72214 0 237100 -379.72214 -379.72214 -0.10836077 -0.10134186 -0.13366663 -0.090073814 -379.72214 0 237158 -379.72214 -379.72214 0.0076021087 0.079201116 0.021203859 -0.077598649 -379.72214 0 Loop time of 1.22187 on 1 procs for 515 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.719248806 -379.722139388 -379.722139388 Force two-norm initial, final = 0.633267 0.00010102 Force max component initial, final = 0.495971 6.92249e-05 Final line search alpha, max atom move = 1 6.92249e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98613 | 0.98613 | 0.98613 | 0.0 | 80.71 Neigh | 0.12303 | 0.12303 | 0.12303 | 0.0 | 10.07 Comm | 0.031474 | 0.031474 | 0.031474 | 0.0 | 2.58 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.01 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.06 Other | | 0.08045 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35867 ave 35867 max 35867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35867 Ave neighs/atom = 309.198 Neighbor list builds = 136 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237158 -379.58238 -379.58238 110.80969 -281.78165 26.844235 587.36647 -379.58238 0 237200 -379.5856 -379.5856 3.1159625 14.327775 13.16842 -18.148308 -379.5856 0 237300 -379.58573 -379.58573 6.4011444 6.9201148 5.9094569 6.3738614 -379.58573 0 237400 -379.58573 -379.58573 -0.73974338 -4.8781479 1.0089652 1.6499525 -379.58573 0 237500 -379.58573 -379.58573 1.360611 0.56765959 0.0045790268 3.5095945 -379.58573 0 237600 -379.58573 -379.58573 -0.0145981 0.02222622 -0.0098614509 -0.05615907 -379.58573 0 237700 -379.58573 -379.58573 -0.0070532924 -0.010928845 -0.010197412 -3.3620292e-05 -379.58573 0 237800 -379.58573 -379.58573 5.084174e-05 7.3156213e-05 7.7005879e-05 2.3631283e-06 -379.58573 0 237900 -379.58573 -379.58573 4.459399e-09 -1.3488123e-07 -1.3127117e-07 2.7953059e-07 -379.58573 0 238000 -379.58573 -379.58573 -3.0389496e-08 -5.7431986e-08 -8.6339208e-09 -2.5102582e-08 -379.58573 0 238035 -379.58573 -379.58573 -6.4651072e-11 -6.3458195e-09 2.8307783e-09 3.3210881e-09 -379.58573 0 Loop time of 1.90895 on 1 procs for 877 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.582378538 -379.58573296 -379.58573296 Force two-norm initial, final = 0.59877 6.83622e-12 Force max component initial, final = 0.513231 5.5476e-12 Final line search alpha, max atom move = 1 5.5476e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6541 | 1.6541 | 1.6541 | 0.0 | 86.65 Neigh | 0.074468 | 0.074468 | 0.074468 | 0.0 | 3.90 Comm | 0.044925 | 0.044925 | 0.044925 | 0.0 | 2.35 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0011454 | 0.0011454 | 0.0011454 | 0.0 | 0.06 Other | | 0.134 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 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 : 238035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238035 -379.46261 -379.46261 179.86148 -163.75723 94.665892 608.67577 -379.46261 0 238100 -379.46607 -379.46607 -9.5988889 0.37016307 0.72250174 -29.889332 -379.46607 0 238200 -379.46619 -379.46619 0.85423224 -2.5891838 -0.67624331 5.8281238 -379.46619 0 238300 -379.46619 -379.46619 0.81918351 -4.3016411 3.8105281 2.9486636 -379.46619 0 238400 -379.46619 -379.46619 0.99212961 1.9508553 0.83172838 0.19380516 -379.46619 0 238500 -379.46619 -379.46619 -0.11327073 -0.083444028 -0.14224141 -0.11412675 -379.46619 0 238600 -379.46619 -379.46619 0.0016776598 0.0012667237 0.0013635446 0.0024027111 -379.46619 0 238700 -379.46619 -379.46619 1.0972453e-05 1.0909913e-05 1.0336363e-05 1.1671082e-05 -379.46619 0 238800 -379.46619 -379.46619 -1.6378381e-08 -9.8413649e-08 5.80016e-08 -8.7230954e-09 -379.46619 0 238856 -379.46619 -379.46619 -2.534745e-09 -3.3711732e-09 -2.1153025e-09 -2.1177594e-09 -379.46619 0 Loop time of 1.81536 on 1 procs for 821 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.462605193 -379.466194027 -379.466194027 Force two-norm initial, final = 0.585283 7.75078e-12 Force max component initial, final = 0.531994 2.94802e-12 Final line search alpha, max atom move = 1 2.94802e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5316 | 1.5316 | 1.5316 | 0.0 | 84.37 Neigh | 0.11498 | 0.11498 | 0.11498 | 0.0 | 6.33 Comm | 0.044111 | 0.044111 | 0.044111 | 0.0 | 2.43 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0010533 | 0.0010533 | 0.0010533 | 0.0 | 0.06 Other | | 0.1235 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35871 ave 35871 max 35871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35871 Ave neighs/atom = 309.233 Neighbor list builds = 136 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238856 -379.36691 -379.36691 215.88407 -110.59707 145.17643 613.07285 -379.36691 0 238900 -379.37004 -379.37004 5.8784276 35.349191 -2.3825477 -15.331361 -379.37004 0 239000 -379.37028 -379.37028 13.621184 20.585794 15.642472 4.6352855 -379.37028 0 239100 -379.37029 -379.37029 0.57062622 -0.83696634 -0.20588347 2.7547285 -379.37029 0 239200 -379.37029 -379.37029 -3.6933223 -4.4925344 -4.0840548 -2.5033778 -379.37029 0 239300 -379.37029 -379.37029 0.33231375 0.30830289 0.44083046 0.24780791 -379.37029 0 239400 -379.37029 -379.37029 1.8301617 2.6977483 0.93173808 1.8609987 -379.37029 0 239500 -379.37029 -379.37029 0.95325629 1.3367194 0.67368804 0.84936145 -379.37029 0 239600 -379.37029 -379.37029 0.00034517337 0.0016674023 -0.0011625048 0.00053062262 -379.37029 0 239700 -379.37029 -379.37029 4.5502181e-06 5.8039408e-06 -6.1285545e-05 6.9132258e-05 -379.37029 0 239800 -379.37029 -379.37029 6.8266006e-07 3.9176159e-06 -3.7376581e-06 1.8680224e-06 -379.37029 0 239900 -379.37029 -379.37029 -5.0466825e-09 8.5412094e-10 -1.0731238e-08 -5.2629308e-09 -379.37029 0 239905 -379.37029 -379.37029 5.4788138e-09 -6.1926965e-11 4.5514452e-09 1.1946923e-08 -379.37029 0 Loop time of 2.29259 on 1 procs for 1049 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.366908945 -379.370291768 -379.370291768 Force two-norm initial, final = 0.581585 1.38519e-11 Force max component initial, final = 0.536039 1.04457e-11 Final line search alpha, max atom move = 1 1.04457e-11 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9555 | 1.9555 | 1.9555 | 0.0 | 85.30 Neigh | 0.12299 | 0.12299 | 0.12299 | 0.0 | 5.36 Comm | 0.054639 | 0.054639 | 0.054639 | 0.0 | 2.38 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.01 Modify | 0.0012727 | 0.0012727 | 0.0012727 | 0.0 | 0.06 Other | | 0.1579 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35856 ave 35856 max 35856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35856 Ave neighs/atom = 309.103 Neighbor list builds = 142 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239905 -379.29726 -379.29726 160.44328 -235.59161 170.62096 546.30049 -379.29726 0 240000 -379.2996 -379.2996 -16.030605 -47.940636 -5.793571 5.6423937 -379.2996 0 240100 -379.29961 -379.29961 1.0961951 0.36889078 1.0608355 1.8588592 -379.29961 0 240200 -379.29961 -379.29961 3.0434599 3.6235819 3.6991044 1.8076934 -379.29961 0 240300 -379.29961 -379.29961 0.065203395 0.067699632 0.067419816 0.060490736 -379.29961 0 240400 -379.29961 -379.29961 0.0037424969 0.0042149123 0.005460325 0.0015522533 -379.29961 0 240500 -379.29961 -379.29961 -1.252262e-05 8.3925686e-05 -0.00041368262 0.00029218907 -379.29961 0 240600 -379.29961 -379.29961 -4.1584411e-05 -7.0767575e-05 6.0763245e-05 -0.0001147489 -379.29961 0 240700 -379.29961 -379.29961 1.8539208e-09 1.3430514e-08 4.459042e-09 -1.2327794e-08 -379.29961 0 240800 -379.29961 -379.29961 1.4273327e-09 3.4182076e-09 1.1296763e-09 -2.6588565e-10 -379.29961 0 240814 -379.29961 -379.29961 -2.4948351e-10 5.0405073e-10 -1.1218994e-09 -1.3060184e-10 -379.29961 0 Loop time of 1.99488 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 = -379.29725585 -379.299609457 -379.299609457 Force two-norm initial, final = 0.554275 2.46777e-12 Force max component initial, final = 0.477866 9.81586e-13 Final line search alpha, max atom move = 1 9.81586e-13 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7151 | 1.7151 | 1.7151 | 0.0 | 85.98 Neigh | 0.091058 | 0.091058 | 0.091058 | 0.0 | 4.56 Comm | 0.047559 | 0.047559 | 0.047559 | 0.0 | 2.38 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.0011275 | 0.0011275 | 0.0011275 | 0.0 | 0.06 Other | | 0.1398 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 Neighbor list builds = 104 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240814 -379.25001 -379.25001 82.656951 -346.27129 161.80575 432.4364 -379.25001 0 240900 -379.25126 -379.25126 2.8312555 -10.219427 4.956914 13.756279 -379.25126 0 241000 -379.25127 -379.25127 0.65834399 0.37361581 0.66820599 0.93321017 -379.25127 0 241100 -379.25127 -379.25127 -0.015376684 0.13279326 -0.11032394 -0.068599376 -379.25127 0 241200 -379.25127 -379.25127 -0.072197508 -0.072413115 -0.025532305 -0.1186471 -379.25127 0 241300 -379.25127 -379.25127 0.00033027277 0.00039451052 0.00030693179 0.00028937601 -379.25127 0 241350 -379.25127 -379.25127 0.00015021406 -0.0015596491 0.0009261728 0.0010841185 -379.25127 0 Loop time of 1.15124 on 1 procs for 536 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.250005236 -379.251269676 -379.251269676 Force two-norm initial, final = 0.510541 1.88423e-06 Force max component initial, final = 0.378407 1.36549e-06 Final line search alpha, max atom move = 1 1.36549e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98267 | 0.98267 | 0.98267 | 0.0 | 85.36 Neigh | 0.061034 | 0.061034 | 0.061034 | 0.0 | 5.30 Comm | 0.027715 | 0.027715 | 0.027715 | 0.0 | 2.41 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.06 Other | | 0.07899 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 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 : 241350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241350 -379.22426 -379.22426 70.91669 -213.37894 109.96954 316.15947 -379.22426 0 241400 -379.22479 -379.22479 14.593396 30.599786 -5.5783788 18.758781 -379.22479 0 241500 -379.22484 -379.22484 -4.3247184 -4.7545565 -7.9381638 -0.28143491 -379.22484 0 241600 -379.22484 -379.22484 5.5193036 5.9255985 6.2753371 4.3569753 -379.22484 0 241700 -379.22484 -379.22484 -0.51922363 -0.075283722 -0.11145898 -1.3709282 -379.22484 0 241800 -379.22484 -379.22484 -0.018616874 -0.016263606 -0.0070866555 -0.032500362 -379.22484 0 241900 -379.22484 -379.22484 0.011242408 0.01622541 0.0070368821 0.010464933 -379.22484 0 242000 -379.22484 -379.22484 -0.00012807505 -0.00014929904 -0.00025733279 2.240669e-05 -379.22484 0 242100 -379.22484 -379.22484 -4.7535436e-07 6.3869201e-08 -1.1608554e-06 -3.2907684e-07 -379.22484 0 242200 -379.22484 -379.22484 -5.0227866e-09 -1.8604364e-08 1.6264254e-08 -1.272825e-08 -379.22484 0 242216 -379.22484 -379.22484 2.3955796e-09 -1.1333381e-09 1.6196604e-09 6.7004166e-09 -379.22484 0 Loop time of 1.86163 on 1 procs for 866 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.224259157 -379.224842044 -379.224842044 Force two-norm initial, final = 0.350426 1.47907e-11 Force max component initial, final = 0.276729 5.8643e-12 Final line search alpha, max atom move = 1 5.8643e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6348 | 1.6348 | 1.6348 | 0.0 | 87.82 Neigh | 0.048987 | 0.048987 | 0.048987 | 0.0 | 2.63 Comm | 0.043271 | 0.043271 | 0.043271 | 0.0 | 2.32 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.01 Modify | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 0.06 Other | | 0.1332 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5948 ave 5948 max 5948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 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 : 242216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242216 -379.22102 -379.22102 54.974746 2.1750481 14.135981 148.61321 -379.22102 0 242300 -379.22114 -379.22114 -0.30854442 -0.82198305 1.2970628 -1.400713 -379.22114 0 242400 -379.22115 -379.22115 -0.84058024 -0.43906428 -2.4779053 0.39522889 -379.22115 0 242500 -379.22115 -379.22115 -0.30056512 -0.76635928 0.15093948 -0.28627558 -379.22115 0 242600 -379.22115 -379.22115 0.082259129 0.11293864 0.058080655 0.075758092 -379.22115 0 242700 -379.22115 -379.22115 -0.00021941398 -0.00011783129 0.00037249431 -0.00091290495 -379.22115 0 242800 -379.22115 -379.22115 -1.5469962e-05 -1.3712454e-05 -2.150957e-05 -1.1187863e-05 -379.22115 0 242900 -379.22115 -379.22115 -1.3369661e-07 -6.2899988e-07 -1.3077502e-07 3.5868508e-07 -379.22115 0 242921 -379.22115 -379.22115 3.5447108e-08 3.6576182e-08 3.3007655e-08 3.6757485e-08 -379.22115 0 Loop time of 1.47353 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 = -379.221022841 -379.221148088 -379.221148088 Force two-norm initial, final = 0.132124 2.1757e-10 Force max component initial, final = 0.130103 4.85657e-11 Final line search alpha, max atom move = 1 4.85657e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3054 | 1.3054 | 1.3054 | 0.0 | 88.59 Neigh | 0.027865 | 0.027865 | 0.027865 | 0.0 | 1.89 Comm | 0.033479 | 0.033479 | 0.033479 | 0.0 | 2.27 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.06 Other | | 0.1058 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35806 ave 35806 max 35806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35806 Ave neighs/atom = 308.672 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242921 -379.2399 -379.2399 18.12398 202.48601 -80.347418 -67.766654 -379.2399 0 243000 -379.24002 -379.24002 5.6982805 8.5474141 2.9368641 5.6105633 -379.24002 0 243100 -379.24002 -379.24002 -0.33042372 -5.4764469 3.0079312 1.4772445 -379.24002 0 243200 -379.24003 -379.24003 -0.11173657 0.016936814 -0.28155029 -0.070596241 -379.24003 0 243300 -379.24003 -379.24003 -0.21925124 -0.2604279 -0.24534878 -0.15197702 -379.24003 0 243341 -379.24003 -379.24003 0.071447259 0.031868969 0.070818374 0.11165443 -379.24003 0 Loop time of 0.884144 on 1 procs for 420 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.239897861 -379.240027703 -379.240027703 Force two-norm initial, final = 0.201297 0.000119409 Force max component initial, final = 0.177282 9.77607e-05 Final line search alpha, max atom move = 1 9.77607e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76018 | 0.76018 | 0.76018 | 0.0 | 85.98 Neigh | 0.040659 | 0.040659 | 0.040659 | 0.0 | 4.60 Comm | 0.021214 | 0.021214 | 0.021214 | 0.0 | 2.40 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.05 Other | | 0.06152 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35826 ave 35826 max 35826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35826 Ave neighs/atom = 308.845 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243341 -379.27999 -379.27999 -37.183923 325.89518 -133.39655 -304.0504 -379.27999 0 243400 -379.2807 -379.2807 18.02662 19.112602 40.434199 -5.4669414 -379.2807 0 243500 -379.28074 -379.28074 -9.2642278 -23.302786 0.30744409 -4.7973414 -379.28074 0 243600 -379.28074 -379.28074 -0.51348448 -1.1108563 -0.013919517 -0.41567766 -379.28074 0 243700 -379.28074 -379.28074 0.0047028611 0.0016690132 -0.0006119837 0.013051554 -379.28074 0 243800 -379.28074 -379.28074 0.0039549723 0.0051475839 0.0060399884 0.00067734452 -379.28074 0 243900 -379.28074 -379.28074 -9.1261764e-07 4.8676396e-06 -5.267449e-06 -2.3380436e-06 -379.28074 0 244000 -379.28074 -379.28074 -3.0097533e-07 4.7840379e-07 -1.3576082e-06 -2.3721541e-08 -379.28074 0 244100 -379.28074 -379.28074 -1.3196884e-10 -4.143039e-09 3.8888101e-10 3.3582514e-09 -379.28074 0 244166 -379.28074 -379.28074 3.0658142e-09 3.2072671e-10 2.9222021e-09 5.954514e-09 -379.28074 0 Loop time of 1.7353 on 1 procs for 825 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.279991132 -379.280738874 -379.280738874 Force two-norm initial, final = 0.411493 7.76865e-12 Force max component initial, final = 0.285321 5.21368e-12 Final line search alpha, max atom move = 1 5.21368e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5119 | 1.5119 | 1.5119 | 0.0 | 87.13 Neigh | 0.058463 | 0.058463 | 0.058463 | 0.0 | 3.37 Comm | 0.040833 | 0.040833 | 0.040833 | 0.0 | 2.35 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.06 Other | | 0.1228 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 244166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244166 -379.34201 -379.34201 -152.09834 252.00259 -147.80561 -560.49199 -379.34201 0 244200 -379.34403 -379.34403 31.459211 34.993777 11.588969 47.794887 -379.34403 0 244300 -379.34428 -379.34428 -2.2096176 -1.9607981 -4.8343795 0.16632468 -379.34428 0 244400 -379.34428 -379.34428 -4.6849522 -9.8813776 -7.764184 3.5907051 -379.34428 0 244500 -379.34429 -379.34429 -0.064059518 -0.3684716 -0.30507393 0.48136698 -379.34429 0 244600 -379.34429 -379.34429 -0.057486876 -0.18756323 0.17963698 -0.16453438 -379.34429 0 244675 -379.34429 -379.34429 0.031568767 0.058036876 0.0013057098 0.035363716 -379.34429 0 Loop time of 1.13325 on 1 procs for 509 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.34201049 -379.344286457 -379.344286457 Force two-norm initial, final = 0.563236 5.99241e-05 Force max component initial, final = 0.490628 5.07745e-05 Final line search alpha, max atom move = 1 5.07745e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94849 | 0.94849 | 0.94849 | 0.0 | 83.70 Neigh | 0.078399 | 0.078399 | 0.078399 | 0.0 | 6.92 Comm | 0.028003 | 0.028003 | 0.028003 | 0.0 | 2.47 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.05 Other | | 0.07763 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 244675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244675 -379.43168 -379.43168 -299.59461 34.174951 -135.63468 -797.32409 -379.43168 0 244700 -379.43527 -379.43527 -20.143737 -77.39128 4.2730172 12.687051 -379.43527 0 244800 -379.43619 -379.43619 7.1016961 10.899308 5.0595796 5.3462006 -379.43619 0 244900 -379.4362 -379.4362 8.0964646 11.063177 3.6914458 9.5347711 -379.4362 0 245000 -379.4362 -379.4362 -0.40918387 -0.27980781 -0.71357679 -0.23416702 -379.4362 0 245100 -379.4362 -379.4362 -0.0018237633 0.0016626188 -0.011677558 0.0045436492 -379.4362 0 245127 -379.4362 -379.4362 0.025227858 0.028100724 -0.0095416714 0.057124522 -379.4362 0 Loop time of 1.01055 on 1 procs for 452 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.431681207 -379.436199751 -379.436199751 Force two-norm initial, final = 0.726164 5.654e-05 Force max component initial, final = 0.697688 4.99872e-05 Final line search alpha, max atom move = 1 4.99872e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84442 | 0.84442 | 0.84442 | 0.0 | 83.56 Neigh | 0.070569 | 0.070569 | 0.070569 | 0.0 | 6.98 Comm | 0.025305 | 0.025305 | 0.025305 | 0.0 | 2.50 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.05 Other | | 0.0696 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 245127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245127 -379.55334 -379.55334 -317.50002 24.595884 -99.050469 -878.04547 -379.55334 0 245200 -379.55853 -379.55853 1.6378947 4.274639 -9.6740208 10.313066 -379.55853 0 245300 -379.5586 -379.5586 -2.1558353 3.313271 -5.0763574 -4.7044196 -379.5586 0 245400 -379.5586 -379.5586 -0.38324472 0.597517 1.4390073 -3.1862584 -379.5586 0 245500 -379.5586 -379.5586 -0.1923633 -0.64384565 -0.22554752 0.29230326 -379.5586 0 245600 -379.5586 -379.5586 0.0057987999 -0.00430758 -0.005402356 0.027106336 -379.5586 0 245700 -379.5586 -379.5586 0.0067530924 0.013015011 0.0059119874 0.0013322788 -379.5586 0 245800 -379.5586 -379.5586 -4.9352806e-05 -2.2341782e-05 -1.2815422e-05 -0.00011290121 -379.5586 0 245900 -379.5586 -379.5586 -1.2103212e-07 -1.3351962e-07 -1.3877593e-07 -9.0800794e-08 -379.5586 0 245946 -379.5586 -379.5586 -4.8568237e-09 -1.4926396e-09 -2.8299824e-09 -1.0247849e-08 -379.5586 0 Loop time of 1.78767 on 1 procs for 819 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.553336212 -379.558601527 -379.558601527 Force two-norm initial, final = 0.7965 2.20782e-11 Force max component initial, final = 0.7679 8.96271e-12 Final line search alpha, max atom move = 1 8.96271e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5502 | 1.5502 | 1.5502 | 0.0 | 86.72 Neigh | 0.064622 | 0.064622 | 0.064622 | 0.0 | 3.61 Comm | 0.042365 | 0.042365 | 0.042365 | 0.0 | 2.37 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0010262 | 0.0010262 | 0.0010262 | 0.0 | 0.06 Other | | 0.1292 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 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 : 245946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245946 -379.70031 -379.70031 -230.47014 174.53304 -40.138734 -825.80471 -379.70031 0 246000 -379.70469 -379.70469 23.947939 70.004937 -51.112456 52.951337 -379.70469 0 246100 -379.70485 -379.70485 -4.8530107 -9.5851001 -4.374972 -0.59896003 -379.70485 0 246200 -379.70486 -379.70486 -0.66159804 1.0386577 -3.0914199 0.067968137 -379.70486 0 246300 -379.70486 -379.70486 0.073329414 0.070402211 0.07220682 0.077379213 -379.70486 0 246400 -379.70486 -379.70486 -0.021665956 -0.016290525 -0.022899466 -0.025807877 -379.70486 0 246446 -379.70486 -379.70486 0.0024866915 -0.0043440794 0.011300087 0.00050406683 -379.70486 0 Loop time of 1.09965 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 = -379.700313554 -379.704856383 -379.704856383 Force two-norm initial, final = 0.765088 1.06421e-05 Force max component initial, final = 0.721845 9.87476e-06 Final line search alpha, max atom move = 1 9.87476e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92186 | 0.92186 | 0.92186 | 0.0 | 83.83 Neigh | 0.07397 | 0.07397 | 0.07397 | 0.0 | 6.73 Comm | 0.027441 | 0.027441 | 0.027441 | 0.0 | 2.50 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.05 Other | | 0.07564 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 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 : 246446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246446 -379.85998 -379.85998 -107.48777 359.7754 33.850217 -716.08893 -379.85998 0 246500 -379.86332 -379.86332 -13.791644 -15.161433 -37.290787 11.077289 -379.86332 0 246600 -379.86341 -379.86341 -0.84354235 -1.7202326 -0.80797772 -0.0024166922 -379.86341 0 246700 -379.86342 -379.86342 2.9178053 2.7184234 2.2697051 3.7652875 -379.86342 0 246800 -379.86342 -379.86342 -0.70415899 -0.38347341 -1.2352285 -0.49377502 -379.86342 0 246900 -379.86342 -379.86342 0.010600693 0.0073711222 -0.00091692449 0.025347882 -379.86342 0 247000 -379.86342 -379.86342 0.0041839989 0.0053370918 0.0032285346 0.0039863703 -379.86342 0 247100 -379.86342 -379.86342 0.00027991969 0.003841301 -0.0007138593 -0.0022876826 -379.86342 0 247200 -379.86342 -379.86342 9.5969914e-07 -0.0001008994 8.0448031e-05 2.3330463e-05 -379.86342 0 247300 -379.86342 -379.86342 1.7592882e-07 1.712219e-07 2.230154e-07 1.3354914e-07 -379.86342 0 247400 -379.86342 -379.86342 4.0384674e-09 4.0028832e-09 3.5459156e-09 4.5666035e-09 -379.86342 0 247432 -379.86342 -379.86342 -3.8765024e-09 -2.4832139e-09 -7.065832e-09 -2.0804612e-09 -379.86342 0 Loop time of 2.11512 on 1 procs for 986 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.859980234 -379.863416517 -379.863416517 Force two-norm initial, final = 0.72604 6.90564e-12 Force max component initial, final = 0.625727 6.17359e-12 Final line search alpha, max atom move = 1 6.17359e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.833 | 1.833 | 1.833 | 0.0 | 86.66 Neigh | 0.078764 | 0.078764 | 0.078764 | 0.0 | 3.72 Comm | 0.050377 | 0.050377 | 0.050377 | 0.0 | 2.38 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.0012867 | 0.0012867 | 0.0012867 | 0.0 | 0.06 Other | | 0.1514 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247432 -380.01963 -380.01963 -6.7748927 486.45923 107.69137 -614.47528 -380.01963 0 247500 -380.02204 -380.02204 28.423376 5.6381823 60.582565 19.049381 -380.02204 0 247600 -380.0221 -380.0221 -0.51791288 -6.8846768 7.4580364 -2.1270982 -380.0221 0 247700 -380.0221 -380.0221 -1.2090371 1.4339799 -0.42729753 -4.6337936 -380.0221 0 247800 -380.0221 -380.0221 0.41589393 0.36539945 0.50795996 0.37432236 -380.0221 0 247900 -380.0221 -380.0221 -0.0013637655 0.025549387 0.00037963134 -0.030020315 -380.0221 0 248000 -380.0221 -380.0221 -0.00028067215 0.0041060725 -0.0023295647 -0.0026185243 -380.0221 0 248100 -380.0221 -380.0221 -0.00010198611 5.6137209e-05 -0.00030471473 -5.7380814e-05 -380.0221 0 248200 -380.0221 -380.0221 1.5157249e-07 9.8209063e-07 -9.0448404e-07 3.7711087e-07 -380.0221 0 248300 -380.0221 -380.0221 6.9093256e-08 5.367386e-08 7.890107e-08 7.4704839e-08 -380.0221 0 248312 -380.0221 -380.0221 4.1617681e-10 -1.2448049e-08 3.3645311e-09 1.0332049e-08 -380.0221 0 Loop time of 1.87703 on 1 procs for 880 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.019625332 -380.022100166 -380.022100166 Force two-norm initial, final = 0.711375 1.80806e-11 Force max component initial, final = 0.536844 1.08711e-11 Final line search alpha, max atom move = 1 1.08711e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6205 | 1.6205 | 1.6205 | 0.0 | 86.33 Neigh | 0.07604 | 0.07604 | 0.07604 | 0.0 | 4.05 Comm | 0.044759 | 0.044759 | 0.044759 | 0.0 | 2.38 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.01 Modify | 0.001133 | 0.001133 | 0.001133 | 0.0 | 0.06 Other | | 0.1344 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248312 -380.16947 -380.16947 5.4643684 449.37787 151.70658 -584.69134 -380.16947 0 248400 -380.17133 -380.17133 7.4625994 -3.6664331 -8.2121701 34.266401 -380.17133 0 248500 -380.17134 -380.17134 -0.21916292 0.30361089 -1.9970469 1.0359473 -380.17134 0 248600 -380.17134 -380.17134 -0.19490281 -0.053385282 -0.27736316 -0.25395997 -380.17134 0 248700 -380.17134 -380.17134 -0.034404424 0.1382185 0.15040671 -0.39183848 -380.17134 0 248800 -380.17134 -380.17134 -0.010651831 0.019431914 0.015190762 -0.066578169 -380.17134 0 248900 -380.17134 -380.17134 9.3524616e-05 -0.0062583581 0.0021527022 0.0043862298 -380.17134 0 249000 -380.17134 -380.17134 0.027290229 0.040113102 0.018942349 0.022815235 -380.17134 0 249100 -380.17134 -380.17134 3.0974331e-07 -1.9007411e-05 1.5934431e-05 4.0022095e-06 -380.17134 0 249200 -380.17134 -380.17134 -7.2518828e-09 -1.1345617e-07 7.4521201e-08 1.7179318e-08 -380.17134 0 249230 -380.17134 -380.17134 -8.6534142e-09 6.6002603e-08 -2.3120908e-08 -6.8841938e-08 -380.17134 0 Loop time of 1.94732 on 1 procs for 918 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.169468219 -380.171344401 -380.171344401 Force two-norm initial, final = 0.673674 8.60567e-11 Force max component initial, final = 0.510797 6.01604e-11 Final line search alpha, max atom move = 1 6.01604e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6836 | 1.6836 | 1.6836 | 0.0 | 86.46 Neigh | 0.076161 | 0.076161 | 0.076161 | 0.0 | 3.91 Comm | 0.046537 | 0.046537 | 0.046537 | 0.0 | 2.39 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.0011752 | 0.0011752 | 0.0011752 | 0.0 | 0.06 Other | | 0.1396 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 249230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249230 -380.30415 -380.30415 -54.452209 274.92194 173.05305 -611.33162 -380.30415 0 249300 -380.30564 -380.30564 29.942327 10.283522 61.262518 18.28094 -380.30564 0 249400 -380.30568 -380.30568 -1.6617523 -1.6335801 -1.057901 -2.2937757 -380.30568 0 249500 -380.30568 -380.30568 -1.1957136 -2.0248424 -0.60948496 -0.95281344 -380.30568 0 249600 -380.30568 -380.30568 0.00090068127 0.0010983294 0.0023144986 -0.00071078417 -380.30568 0 249700 -380.30568 -380.30568 0.00022023642 8.4706685e-05 0.00094293815 -0.00036693557 -380.30568 0 249800 -380.30568 -380.30568 1.8821971e-07 2.2747389e-07 1.4313873e-07 1.9404651e-07 -380.30568 0 249900 -380.30568 -380.30568 1.4577788e-07 2.816784e-07 1.6702459e-07 -1.1369341e-08 -380.30568 0 249954 -380.30568 -380.30568 5.12593e-09 4.8516303e-09 5.3641594e-09 5.1620004e-09 -380.30568 0 Loop time of 1.53105 on 1 procs for 724 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.304150306 -380.30567947 -380.30567947 Force two-norm initial, final = 0.617281 1.22829e-11 Force max component initial, final = 0.534059 4.68556e-12 Final line search alpha, max atom move = 1 4.68556e-12 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3255 | 1.3255 | 1.3255 | 0.0 | 86.58 Neigh | 0.058312 | 0.058312 | 0.058312 | 0.0 | 3.81 Comm | 0.036379 | 0.036379 | 0.036379 | 0.0 | 2.38 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.06 Other | | 0.1098 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249954 -380.41992 -380.41992 -94.182559 112.65069 216.09743 -611.2958 -380.41992 0 250000 -380.42111 -380.42111 44.275917 68.147287 26.406022 38.274443 -380.42111 0 250100 -380.42119 -380.42119 0.55544193 0.6842842 -0.92685801 1.9088996 -380.42119 0 250200 -380.4212 -380.4212 -0.012134254 -0.045903862 -0.037385142 0.046886241 -380.4212 0 250300 -380.4212 -380.4212 0.075368483 0.091330154 0.025328267 0.10944703 -380.4212 0 250400 -380.4212 -380.4212 -2.0028499e-06 2.682941e-06 2.5718127e-06 -1.1263303e-05 -380.4212 0 250500 -380.4212 -380.4212 1.5191353e-09 4.942057e-09 1.2042202e-10 -5.0507302e-10 -380.4212 0 250600 -380.4212 -380.4212 -1.9645227e-08 -3.7002187e-08 6.0010169e-09 -2.7934509e-08 -380.4212 0 250681 -380.4212 -380.4212 7.2396233e-10 -3.5232636e-10 -9.3547711e-11 2.617761e-09 -380.4212 0 Loop time of 1.53011 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 = -380.419921213 -380.421195818 -380.421195818 Force two-norm initial, final = 0.58422 3.89556e-12 Force max component initial, final = 0.533999 2.28736e-12 Final line search alpha, max atom move = 1 2.28736e-12 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3218 | 1.3218 | 1.3218 | 0.0 | 86.38 Neigh | 0.060004 | 0.060004 | 0.060004 | 0.0 | 3.92 Comm | 0.037162 | 0.037162 | 0.037162 | 0.0 | 2.43 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.06 Other | | 0.1101 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 250681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250681 -380.51314 -380.51314 -111.64397 -44.031418 263.25572 -554.15621 -380.51314 0 250700 -380.51392 -380.51392 33.780718 6.3894307 42.411786 52.540937 -380.51392 0 250800 -380.51416 -380.51416 -1.9962418 -8.4331737 7.990127 -5.5456789 -380.51416 0 250900 -380.51416 -380.51416 -0.037578214 0.12488643 -0.10728676 -0.13033431 -380.51416 0 251000 -380.51416 -380.51416 -0.014450359 -0.012385725 -0.013599023 -0.017366328 -380.51416 0 251100 -380.51416 -380.51416 -1.1650538e-06 -1.2730707e-06 -1.0698775e-06 -1.1522131e-06 -380.51416 0 251197 -380.51416 -380.51416 8.0143353e-09 1.36526e-08 5.0234461e-09 5.3669603e-09 -380.51416 0 Loop time of 1.09199 on 1 procs for 516 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.513138424 -380.51416049 -380.51416049 Force two-norm initial, final = 0.544557 1.72893e-11 Force max component initial, final = 0.484047 1.19241e-11 Final line search alpha, max atom move = 1 1.19241e-11 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92547 | 0.92547 | 0.92547 | 0.0 | 84.75 Neigh | 0.061781 | 0.061781 | 0.061781 | 0.0 | 5.66 Comm | 0.027077 | 0.027077 | 0.027077 | 0.0 | 2.48 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.06 Other | | 0.07689 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36010 ave 36010 max 36010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36010 Ave neighs/atom = 310.431 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 : 251197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251197 -380.58118 -380.58118 -125.79892 -204.77332 287.15809 -459.78152 -380.58118 0 251200 -380.58129 -380.58129 20.403173 86.953273 -70.933569 45.189816 -380.58129 0 251300 -380.58193 -380.58193 -4.0701463 -3.3501202 -4.7617523 -4.0985665 -380.58193 0 251400 -380.58193 -380.58193 -3.4742183 -4.575973 -2.3278377 -3.5188443 -380.58193 0 251500 -380.58193 -380.58193 -1.2102068 0.032931839 -2.1464442 -1.517108 -380.58193 0 251600 -380.58193 -380.58193 0.2308781 0.31877372 0.97189199 -0.5980314 -380.58193 0 251700 -380.58193 -380.58193 0.12794999 0.056254734 0.16105187 0.16654335 -380.58193 0 251800 -380.58193 -380.58193 0.00044317876 -0.00080185226 0.0020791552 5.2233385e-05 -380.58193 0 251900 -380.58193 -380.58193 4.3378376e-05 0.00015112767 0.00017802486 -0.0001990174 -380.58193 0 252000 -380.58193 -380.58193 -1.4072683e-09 -9.9176309e-07 -1.9984374e-07 1.187385e-06 -380.58193 0 252100 -380.58193 -380.58193 -2.1170395e-08 -2.7154583e-08 -2.1219047e-08 -1.5137555e-08 -380.58193 0 252138 -380.58193 -380.58193 -7.6406194e-09 -1.3837104e-08 -4.9402653e-09 -4.1444886e-09 -380.58193 0 Loop time of 1.94741 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 = -380.581184425 -380.581934012 -380.581934012 Force two-norm initial, final = 0.511596 1.46085e-11 Force max component initial, final = 0.401575 1.20854e-11 Final line search alpha, max atom move = 1 1.20854e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7142 | 1.7142 | 1.7142 | 0.0 | 88.02 Neigh | 0.045125 | 0.045125 | 0.045125 | 0.0 | 2.32 Comm | 0.045549 | 0.045549 | 0.045549 | 0.0 | 2.34 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.01 Modify | 0.0011477 | 0.0011477 | 0.0011477 | 0.0 | 0.06 Other | | 0.1411 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36042 ave 36042 max 36042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36042 Ave neighs/atom = 310.707 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 : 252138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252138 -380.62359 -380.62359 -160.04756 -391.1114 259.78013 -348.81143 -380.62359 0 252200 -380.62409 -380.62409 -1.4772724 2.5914001 1.6503813 -8.6735987 -380.62409 0 252300 -380.6241 -380.6241 1.9680202 3.6231395 -3.1882221 5.4691432 -380.6241 0 252400 -380.6241 -380.6241 -0.025412165 -1.7557343 0.2075207 1.4719771 -380.6241 0 252500 -380.6241 -380.6241 -0.00056981351 -0.00075256706 0.035847546 -0.03680442 -380.6241 0 252600 -380.6241 -380.6241 -0.0013420607 -0.0034546048 -0.00079612775 0.00022455059 -380.6241 0 252700 -380.6241 -380.6241 6.0370192e-05 6.2350123e-05 4.7329538e-05 7.1430914e-05 -380.6241 0 252800 -380.6241 -380.6241 -1.466122e-07 -1.5403337e-07 8.6546884e-09 -2.9445791e-07 -380.6241 0 252900 -380.6241 -380.6241 -3.7098545e-09 -2.3432634e-08 -7.7931088e-09 2.0096179e-08 -380.6241 0 252964 -380.6241 -380.6241 -5.1936253e-09 -5.6648396e-09 -6.9740427e-09 -2.9419936e-09 -380.6241 0 Loop time of 1.72707 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 = -380.623588371 -380.624102517 -380.624102517 Force two-norm initial, final = 0.514631 1.02136e-11 Force max component initial, final = 0.341563 6.08814e-12 Final line search alpha, max atom move = 1 6.08814e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5129 | 1.5129 | 1.5129 | 0.0 | 87.60 Neigh | 0.047087 | 0.047087 | 0.047087 | 0.0 | 2.73 Comm | 0.040473 | 0.040473 | 0.040473 | 0.0 | 2.34 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.0010822 | 0.0010822 | 0.0010822 | 0.0 | 0.06 Other | | 0.1254 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252964 -380.6418 -380.6418 -172.41925 -522.84079 220.7246 -215.14156 -380.6418 0 253000 -380.64209 -380.64209 -7.612176 -10.486536 1.735049 -14.085041 -380.64209 0 253100 -380.64211 -380.64211 -0.64093135 2.9934927 1.2167461 -6.1330328 -380.64211 0 253200 -380.64211 -380.64211 0.16441135 1.7992809 -0.16484855 -1.1411983 -380.64211 0 253300 -380.64211 -380.64211 0.065874712 0.068772314 -0.043730342 0.17258216 -380.64211 0 253400 -380.64211 -380.64211 -0.064303243 -0.05647351 -0.081513995 -0.054922225 -380.64211 0 253500 -380.64211 -380.64211 4.2798749e-05 -0.00044591673 -0.0027795269 0.0033538399 -380.64211 0 253600 -380.64211 -380.64211 7.6963957e-05 8.4266353e-05 7.0339929e-05 7.6285591e-05 -380.64211 0 253700 -380.64211 -380.64211 1.0681639e-05 2.5277981e-05 -2.589153e-06 9.3560876e-06 -380.64211 0 253800 -380.64211 -380.64211 9.8807112e-09 9.0892509e-09 1.1704306e-08 8.8485771e-09 -380.64211 0 253826 -380.64211 -380.64211 -5.5484399e-09 -4.2815645e-09 -4.7500846e-09 -7.6136705e-09 -380.64211 0 Loop time of 1.76944 on 1 procs for 862 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.641799551 -380.642110491 -380.642110491 Force two-norm initial, final = 0.532202 9.8304e-12 Force max component initial, final = 0.456547 6.64791e-12 Final line search alpha, max atom move = 1 6.64791e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5755 | 1.5755 | 1.5755 | 0.0 | 89.04 Neigh | 0.022965 | 0.022965 | 0.022965 | 0.0 | 1.30 Comm | 0.040665 | 0.040665 | 0.040665 | 0.0 | 2.30 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0010757 | 0.0010757 | 0.0010757 | 0.0 | 0.06 Other | | 0.129 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5920 ave 5920 max 5920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 253826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253826 -380.63666 -380.63666 -112.03847 -514.1657 227.57953 -49.529244 -380.63666 0 253900 -380.63681 -380.63681 -2.6202411 -1.7739192 -5.9423778 -0.14442631 -380.63681 0 254000 -380.63681 -380.63681 -0.24408707 -0.65328168 -0.74027831 0.66129879 -380.63681 0 254100 -380.63681 -380.63681 -0.065395159 0.17958443 0.17784723 -0.55361713 -380.63681 0 254200 -380.63681 -380.63681 -0.065599844 -0.071645099 -0.049003226 -0.076151208 -380.63681 0 254300 -380.63681 -380.63681 -5.1684556e-05 -8.6575882e-06 -7.5521658e-05 -7.0874422e-05 -380.63681 0 254400 -380.63681 -380.63681 -1.2344873e-05 -2.2373449e-06 -2.4852394e-05 -9.9448792e-06 -380.63681 0 254421 -380.63681 -380.63681 1.2299375e-05 8.1003546e-06 1.4374217e-05 1.4423553e-05 -380.63681 0 Loop time of 1.27584 on 1 procs for 595 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.636662026 -380.636812262 -380.636812262 Force two-norm initial, final = 0.493613 1.91835e-08 Force max component initial, final = 0.448914 1.2592e-08 Final line search alpha, max atom move = 1 1.2592e-08 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.133 | 1.133 | 1.133 | 0.0 | 88.80 Neigh | 0.018299 | 0.018299 | 0.018299 | 0.0 | 1.43 Comm | 0.02963 | 0.02963 | 0.02963 | 0.0 | 2.32 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.06 Other | | 0.09405 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 254421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254421 -380.58647 -380.58647 234.6795 161.74196 129.51038 412.78615 -380.58647 0 254500 -380.58696 -380.58696 24.968017 17.014972 43.445883 14.443195 -380.58696 0 254600 -380.58697 -380.58697 0.20689046 -0.93253229 -0.76679988 2.3200036 -380.58697 0 254700 -380.58697 -380.58697 0.14796934 0.44023095 0.33537418 -0.33169713 -380.58697 0 254800 -380.58697 -380.58697 0.067160406 0.040409278 0.077511498 0.083560442 -380.58697 0 254900 -380.58697 -380.58697 0.0032571086 -0.0047824765 0.0050848652 0.0094689372 -380.58697 0 255000 -380.58697 -380.58697 0.012624963 0.010235155 0.012621342 0.015018393 -380.58697 0 255082 -380.58697 -380.58697 0.00051070145 -0.00047539067 0.0021427241 -0.00013522912 -380.58697 0 Loop time of 1.42411 on 1 procs for 661 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.586473736 -380.586970527 -380.586970527 Force two-norm initial, final = 0.409207 2.7833e-06 Force max component initial, final = 0.360373 1.87097e-06 Final line search alpha, max atom move = 1 1.87097e-06 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2337 | 1.2337 | 1.2337 | 0.0 | 86.63 Neigh | 0.053277 | 0.053277 | 0.053277 | 0.0 | 3.74 Comm | 0.033825 | 0.033825 | 0.033825 | 0.0 | 2.38 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.06 Other | | 0.1023 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36062 ave 36062 max 36062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36062 Ave neighs/atom = 310.879 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 : 255082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255082 -380.5518 -380.5518 -26.634564 -415.13028 220.02223 115.20436 -380.5518 0 255100 -380.55191 -380.55191 3.3971277 2.957651 7.1280194 0.10571275 -380.55191 0 255200 -380.55191 -380.55191 -0.78855687 2.3488732 -1.0334087 -3.6811351 -380.55191 0 255300 -380.55191 -380.55191 -0.11773156 -0.29365338 -0.21190844 0.15236714 -380.55191 0 255400 -380.55191 -380.55191 -0.27859359 0.38100223 -0.3522707 -0.86451231 -380.55191 0 255500 -380.55191 -380.55191 -0.018080035 -0.074878441 -0.034880899 0.055519236 -380.55191 0 255600 -380.55191 -380.55191 0.01419655 0.032825075 0.012728745 -0.0029641704 -380.55191 0 255700 -380.55191 -380.55191 0.050156557 0.056120022 0.038174007 0.056175642 -380.55191 0 255800 -380.55191 -380.55191 0.017110334 0.031227104 0.0010321978 0.019071699 -380.55191 0 255810 -380.55191 -380.55191 -0.00023398842 -0.0084329855 0.012545197 -0.0048141767 -380.55191 0 Loop time of 1.48926 on 1 procs for 728 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.551803462 -380.55191298 -380.55191298 Force two-norm initial, final = 0.422754 1.41648e-05 Force max component initial, final = 0.362477 1.09516e-05 Final line search alpha, max atom move = 1 1.09516e-05 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3375 | 1.3375 | 1.3375 | 0.0 | 89.81 Neigh | 0.0069902 | 0.0069902 | 0.0069902 | 0.0 | 0.47 Comm | 0.033385 | 0.033385 | 0.033385 | 0.0 | 2.24 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.06 Other | | 0.1102 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36034 ave 36034 max 36034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36034 Ave neighs/atom = 310.638 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 : 255810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255810 -380.49668 -380.49668 83.782194 -284.59369 234.1089 301.83138 -380.49668 0 255900 -380.49693 -380.49693 2.8744382 6.3457889 5.1687493 -2.8912236 -380.49693 0 256000 -380.49694 -380.49694 1.0573728 2.4592742 -1.4009412 2.1137853 -380.49694 0 256100 -380.49694 -380.49694 1.3314003 2.4319326 0.63024953 0.93201868 -380.49694 0 256200 -380.49694 -380.49694 0.18851428 0.15135867 0.31076772 0.10341645 -380.49694 0 256300 -380.49694 -380.49694 0.0020695273 0.0025293626 0.0012596603 0.002419559 -380.49694 0 256400 -380.49694 -380.49694 -1.1184483e-05 -1.1076078e-05 -7.1897419e-06 -1.5287628e-05 -380.49694 0 256500 -380.49694 -380.49694 -1.1866696e-07 -2.3829332e-07 2.1424865e-08 -1.3913241e-07 -380.49694 0 256567 -380.49694 -380.49694 1.1010648e-08 3.1162497e-09 1.4823469e-08 1.5092225e-08 -380.49694 0 Loop time of 1.61678 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 = -380.496681914 -380.496937053 -380.496937053 Force two-norm initial, final = 0.417925 2.50267e-11 Force max component initial, final = 0.263543 1.31766e-11 Final line search alpha, max atom move = 1 1.31766e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4211 | 1.4211 | 1.4211 | 0.0 | 87.89 Neigh | 0.038244 | 0.038244 | 0.038244 | 0.0 | 2.37 Comm | 0.037631 | 0.037631 | 0.037631 | 0.0 | 2.33 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 0.06 Other | | 0.1186 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36010 ave 36010 max 36010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36010 Ave neighs/atom = 310.431 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 : 256567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256567 -380.42708 -380.42708 174.42255 -205.28985 229.86687 498.69062 -380.42708 0 256600 -380.42777 -380.42777 14.093795 12.351601 12.555588 17.374196 -380.42777 0 256700 -380.42783 -380.42783 -1.8811731 -1.4327672 -2.8427357 -1.3680165 -380.42783 0 256800 -380.42783 -380.42783 -2.2463954 -3.0181231 -2.1998493 -1.5212137 -380.42783 0 256900 -380.42783 -380.42783 0.7955291 0.42697292 -0.0069388811 1.9665532 -380.42783 0 257000 -380.42783 -380.42783 0.018471411 -0.062975651 0.029434295 0.088955589 -380.42783 0 257100 -380.42783 -380.42783 -0.012202638 -0.043000832 -0.0025845554 0.0089774735 -380.42783 0 257200 -380.42783 -380.42783 -0.0012146497 -0.0010681371 -0.0053364083 0.0027605964 -380.42783 0 257300 -380.42783 -380.42783 -0.00016233561 -0.00051036963 -0.00033479096 0.00035815376 -380.42783 0 257400 -380.42783 -380.42783 -3.8451934e-07 -2.9491488e-07 -2.5201785e-07 -6.0662529e-07 -380.42783 0 257500 -380.42783 -380.42783 1.3695718e-09 -4.7326893e-09 5.0982695e-09 3.7431351e-09 -380.42783 0 257515 -380.42783 -380.42783 -4.2408969e-10 -6.6955545e-10 -1.6188806e-09 1.016167e-09 -380.42783 0 Loop time of 1.99361 on 1 procs for 948 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.427084201 -380.427831852 -380.427831852 Force two-norm initial, final = 0.519073 2.12398e-12 Force max component initial, final = 0.435452 1.41361e-12 Final line search alpha, max atom move = 1 1.41361e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.747 | 1.747 | 1.747 | 0.0 | 87.63 Neigh | 0.054487 | 0.054487 | 0.054487 | 0.0 | 2.73 Comm | 0.046606 | 0.046606 | 0.046606 | 0.0 | 2.34 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.01 Modify | 0.001194 | 0.001194 | 0.001194 | 0.0 | 0.06 Other | | 0.1441 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 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 : 257515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257515 -380.35184 -380.35184 208.27939 -198.6044 206.18291 617.25967 -380.35184 0 257600 -380.35311 -380.35311 14.949264 13.959796 19.089455 11.79854 -380.35311 0 257700 -380.35314 -380.35314 0.2654862 -0.39161233 0.38066856 0.80740237 -380.35314 0 257800 -380.35314 -380.35314 0.057513226 0.012689649 0.074985221 0.084864807 -380.35314 0 257900 -380.35314 -380.35314 -0.097494382 -0.066200805 -0.11799822 -0.10828412 -380.35314 0 258000 -380.35314 -380.35314 -1.7616184e-05 -0.00014366491 0.00012187378 -3.1057426e-05 -380.35314 0 258100 -380.35314 -380.35314 -8.4929031e-09 -8.0472383e-09 -2.0339455e-08 2.9079834e-09 -380.35314 0 258159 -380.35314 -380.35314 1.264153e-09 2.3767579e-11 1.2573976e-09 2.5112939e-09 -380.35314 0 Loop time of 1.44972 on 1 procs for 644 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.35183936 -380.353138879 -380.353138879 Force two-norm initial, final = 0.605832 2.94603e-12 Force max component initial, final = 0.539045 2.1928e-12 Final line search alpha, max atom move = 1 2.1928e-12 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2252 | 1.2252 | 1.2252 | 0.0 | 84.51 Neigh | 0.086018 | 0.086018 | 0.086018 | 0.0 | 5.93 Comm | 0.035844 | 0.035844 | 0.035844 | 0.0 | 2.47 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.06 Other | | 0.1017 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35986 ave 35986 max 35986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35986 Ave neighs/atom = 310.224 Neighbor list builds = 97 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258159 -380.2806 -380.2806 189.93038 -216.48876 181.38436 604.89554 -380.2806 0 258200 -380.28187 -380.28187 -16.546626 -34.302705 12.185034 -27.522206 -380.28187 0 258300 -380.28195 -380.28195 4.3060731 0.3644692 6.6954855 5.8582645 -380.28195 0 258400 -380.28195 -380.28195 1.5957351 2.102284 0.89334905 1.7915723 -380.28195 0 258500 -380.28195 -380.28195 -0.01839275 0.16677497 -0.22432827 0.0023750489 -380.28195 0 258600 -380.28195 -380.28195 -0.039731453 -0.061040231 -0.021393507 -0.036760622 -380.28195 0 258700 -380.28195 -380.28195 -0.00054038083 -0.00082175265 -0.00026651708 -0.00053287275 -380.28195 0 258800 -380.28195 -380.28195 -9.424535e-06 4.885817e-06 -1.1655057e-05 -2.1504365e-05 -380.28195 0 258900 -380.28195 -380.28195 6.843676e-07 6.5899408e-07 9.0408469e-07 4.9002402e-07 -380.28195 0 259000 -380.28195 -380.28195 -3.0247562e-09 -4.4527491e-09 -3.2318316e-09 -1.3896878e-09 -380.28195 0 259002 -380.28195 -380.28195 -6.8277505e-09 1.130627e-08 -1.0644224e-08 -2.1145297e-08 -380.28195 0 Loop time of 1.78179 on 1 procs for 843 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.280600854 -380.281952528 -380.281952528 Force two-norm initial, final = 0.595462 2.30207e-11 Force max component initial, final = 0.528323 1.84661e-11 Final line search alpha, max atom move = 1 1.84661e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5717 | 1.5717 | 1.5717 | 0.0 | 88.21 Neigh | 0.039007 | 0.039007 | 0.039007 | 0.0 | 2.19 Comm | 0.041126 | 0.041126 | 0.041126 | 0.0 | 2.31 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0011127 | 0.0011127 | 0.0011127 | 0.0 | 0.06 Other | | 0.1286 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 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 : 259002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259002 -380.21963 -380.21963 78.529085 -356.87977 135.83918 456.62785 -380.21963 0 259100 -380.22045 -380.22045 0.36805317 -0.0055249272 -0.070660185 1.1803446 -380.22045 0 259200 -380.22045 -380.22045 1.0190784 1.2275799 -0.69331562 2.522971 -380.22045 0 259300 -380.22045 -380.22045 1.4461058 3.3869251 1.710444 -0.75905155 -380.22045 0 259400 -380.22045 -380.22045 0.12992778 0.13530438 0.069788038 0.18469093 -380.22045 0 259500 -380.22045 -380.22045 0.11278629 0.18929722 -0.036244756 0.18530641 -380.22045 0 259600 -380.22045 -380.22045 0.00044160771 0.0010093093 0.00027898758 3.6526289e-05 -380.22045 0 259700 -380.22045 -380.22045 5.1050215e-05 2.216121e-05 7.0312525e-05 6.0676909e-05 -380.22045 0 259800 -380.22045 -380.22045 -5.7850678e-09 -2.4282361e-08 -2.1381704e-08 2.8308862e-08 -380.22045 0 259900 -380.22045 -380.22045 -9.4865568e-09 -2.1539906e-08 -7.5873285e-11 -6.8438908e-09 -380.22045 0 259916 -380.22045 -380.22045 3.3336016e-10 -1.6558153e-09 -5.6390593e-11 2.7122864e-09 -380.22045 0 Loop time of 1.93255 on 1 procs for 914 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.219631215 -380.220451426 -380.220451426 Force two-norm initial, final = 0.527939 6.13896e-12 Force max component initial, final = 0.398879 2.36887e-12 Final line search alpha, max atom move = 1 2.36887e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7114 | 1.7114 | 1.7114 | 0.0 | 88.56 Neigh | 0.035232 | 0.035232 | 0.035232 | 0.0 | 1.82 Comm | 0.044421 | 0.044421 | 0.044421 | 0.0 | 2.30 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0011652 | 0.0011652 | 0.0011652 | 0.0 | 0.06 Other | | 0.1401 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 259916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259916 -380.17281 -380.17281 -5.5685825 -363.40168 77.170997 269.52493 -380.17281 0 260000 -380.17312 -380.17312 -5.1590242 5.2988463 1.3349932 -22.110912 -380.17312 0 260100 -380.17313 -380.17313 -4.109769 -5.7750659 -3.647865 -2.9063762 -380.17313 0 260200 -380.17313 -380.17313 0.06060111 1.0518067 -0.54961143 -0.32039196 -380.17313 0 260300 -380.17313 -380.17313 -0.084062742 -0.092721713 -0.098413465 -0.061053048 -380.17313 0 260400 -380.17313 -380.17313 -0.04472996 -0.13688916 0.020800499 -0.018101216 -380.17313 0 260499 -380.17313 -380.17313 0.00057094295 0.0012421521 -0.00070722792 0.0011779046 -380.17313 0 Loop time of 1.22059 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 = -380.172808601 -380.173133785 -380.173133785 Force two-norm initial, final = 0.404735 1.70787e-06 Force max component initial, final = 0.317463 1.08536e-06 Final line search alpha, max atom move = 1 1.08536e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0674 | 1.0674 | 1.0674 | 0.0 | 87.45 Neigh | 0.037133 | 0.037133 | 0.037133 | 0.0 | 3.04 Comm | 0.028557 | 0.028557 | 0.028557 | 0.0 | 2.34 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.06 Other | | 0.08661 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 260499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260499 -380.14548 -380.14548 -35.517547 -210.86108 16.712468 87.595966 -380.14548 0 260500 -380.14549 -380.14549 49.056169 15.763749 78.687812 52.716945 -380.14549 0 260600 -380.14553 -380.14553 -0.12473292 0.22323333 -0.85843699 0.2610049 -380.14553 0 260700 -380.14554 -380.14554 -0.014441079 -0.012990268 -0.013053595 -0.017279374 -380.14554 0 260800 -380.14554 -380.14554 -0.0023250712 0.00089471708 -0.0034963066 -0.0043736242 -380.14554 0 260900 -380.14554 -380.14554 -0.00025246866 -0.00023899335 -0.00026262302 -0.00025578962 -380.14554 0 261000 -380.14554 -380.14554 3.9893785e-09 -4.4508829e-08 -7.2518176e-09 6.3728782e-08 -380.14554 0 261051 -380.14554 -380.14554 3.3367081e-10 -9.6322381e-09 8.2211886e-09 2.412062e-09 -380.14554 0 Loop time of 1.17167 on 1 procs for 552 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.145477102 -380.145535082 -380.145535082 Force two-norm initial, final = 0.201223 1.26598e-11 Force max component initial, final = 0.184206 8.41541e-12 Final line search alpha, max atom move = 1 8.41541e-12 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.038 | 1.038 | 1.038 | 0.0 | 88.59 Neigh | 0.02064 | 0.02064 | 0.02064 | 0.0 | 1.76 Comm | 0.027296 | 0.027296 | 0.027296 | 0.0 | 2.33 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.06 Other | | 0.08491 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 261051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261051 -380.14137 -380.14137 -42.223218 -5.8164975 -41.688749 -79.164407 -380.14137 0 261100 -380.1414 -380.1414 -1.4482365 -1.401047 -2.1561634 -0.78749919 -380.1414 0 261200 -380.1414 -380.1414 1.8195316 2.3096446 2.5466201 0.60233022 -380.1414 0 261300 -380.1414 -380.1414 -1.0219003 -0.84005405 -0.94691466 -1.2787323 -380.1414 0 261400 -380.1414 -380.1414 0.59662284 0.89811728 0.87618956 0.015561698 -380.1414 0 261500 -380.1414 -380.1414 0.024451027 0.045556646 -0.018495798 0.046292233 -380.1414 0 261600 -380.1414 -380.1414 0.0029512558 0.0013385774 0.0034308654 0.0040843245 -380.1414 0 261665 -380.1414 -380.1414 0.0042366002 0.0041232222 0.0032057214 0.0053808572 -380.1414 0 Loop time of 1.30189 on 1 procs for 614 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.141367036 -380.141403783 -380.141403783 Force two-norm initial, final = 0.0804801 7.31672e-06 Force max component initial, final = 0.0691555 4.70053e-06 Final line search alpha, max atom move = 1 4.70053e-06 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1657 | 1.1657 | 1.1657 | 0.0 | 89.54 Neigh | 0.009552 | 0.009552 | 0.009552 | 0.0 | 0.73 Comm | 0.029593 | 0.029593 | 0.029593 | 0.0 | 2.27 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.06 Other | | 0.09616 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261665 -380.1606 -380.1606 -49.543092 180.38794 -97.402251 -231.61496 -380.1606 0 261700 -380.16083 -380.16083 -3.683482 0.23534011 -1.1068606 -10.178925 -380.16083 0 261800 -380.16084 -380.16084 -3.0414169 -5.0946713 -6.3549089 2.3253294 -380.16084 0 261900 -380.16084 -380.16084 -0.10035536 3.563322 -0.24856733 -3.6158208 -380.16084 0 262000 -380.16085 -380.16085 -1.0034416 -0.37626692 -0.97635612 -1.6577019 -380.16085 0 262100 -380.16085 -380.16085 0.0054988799 0.031077615 -0.013379548 -0.0012014269 -380.16085 0 262200 -380.16085 -380.16085 0.00072180581 0.0015567176 0.00016364169 0.00044505818 -380.16085 0 262300 -380.16085 -380.16085 0.00076306209 -0.00036144031 0.0014630228 0.0011876037 -380.16085 0 262400 -380.16085 -380.16085 2.4376671e-07 9.1376699e-06 -8.3093479e-06 -9.7021849e-08 -380.16085 0 262500 -380.16085 -380.16085 7.8234229e-09 2.9986662e-08 1.8492191e-08 -2.5008585e-08 -380.16085 0 262541 -380.16085 -380.16085 -3.4106163e-09 -4.6929106e-09 2.3752138e-11 -5.5626905e-09 -380.16085 0 Loop time of 1.90541 on 1 procs for 876 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.160597015 -380.160845239 -380.160845239 Force two-norm initial, final = 0.274487 1.60891e-11 Force max component initial, final = 0.202324 4.85956e-12 Final line search alpha, max atom move = 1 4.85956e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6904 | 1.6904 | 1.6904 | 0.0 | 88.72 Neigh | 0.032367 | 0.032367 | 0.032367 | 0.0 | 1.70 Comm | 0.043122 | 0.043122 | 0.043122 | 0.0 | 2.26 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.0011244 | 0.0011244 | 0.0011244 | 0.0 | 0.06 Other | | 0.1381 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 262541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262541 -380.20036 -380.20036 -95.134682 249.17089 -151.24894 -383.32599 -380.20036 0 262600 -380.20102 -380.20102 -16.907301 -50.033007 -11.666058 10.977163 -380.20102 0 262700 -380.20104 -380.20104 0.27500198 4.637526 -2.2263263 -1.5861938 -380.20104 0 262800 -380.20104 -380.20104 2.1183979 4.1025452 1.4374104 0.81523822 -380.20104 0 262900 -380.20104 -380.20104 -0.24288835 -0.23277409 -0.16481426 -0.3310767 -380.20104 0 263000 -380.20104 -380.20104 0.017287922 0.01051823 0.0052304604 0.036115075 -380.20104 0 263100 -380.20104 -380.20104 0.0039034289 0.0057806665 0.0021613008 0.0037683194 -380.20104 0 263200 -380.20104 -380.20104 2.3555258e-05 2.1743569e-05 2.5782892e-05 2.3139312e-05 -380.20104 0 263300 -380.20104 -380.20104 8.7504814e-08 -7.9058415e-09 1.7344061e-07 9.6979669e-08 -380.20104 0 263400 -380.20104 -380.20104 2.2379781e-08 4.950143e-08 -5.8471495e-10 1.8222629e-08 -380.20104 0 263445 -380.20104 -380.20104 -8.7218173e-09 -1.5295419e-08 -1.0084526e-08 -7.8550679e-10 -380.20104 0 Loop time of 1.98899 on 1 procs for 904 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.200359302 -380.201043971 -380.201043971 Force two-norm initial, final = 0.428346 1.71414e-11 Force max component initial, final = 0.334832 1.3357e-11 Final line search alpha, max atom move = 1 1.3357e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7358 | 1.7358 | 1.7358 | 0.0 | 87.27 Neigh | 0.063265 | 0.063265 | 0.063265 | 0.0 | 3.18 Comm | 0.046878 | 0.046878 | 0.046878 | 0.0 | 2.36 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.01 Modify | 0.0011995 | 0.0011995 | 0.0011995 | 0.0 | 0.06 Other | | 0.1416 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 263445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263445 -380.25756 -380.25756 -185.17402 164.55882 -198.34943 -521.73146 -380.25756 0 263500 -380.25877 -380.25877 -5.5816138 -19.954097 -0.80720402 4.0164601 -380.25877 0 263600 -380.25881 -380.25881 -0.0584484 -0.038337758 -0.11295262 -0.024054819 -380.25881 0 263700 -380.25881 -380.25881 -0.01042837 -0.017660889 -0.012153337 -0.0014708845 -380.25881 0 263800 -380.25881 -380.25881 -0.00019232643 0.0023040217 -0.0001587439 -0.002722257 -380.25881 0 263900 -380.25881 -380.25881 -4.5557449e-07 -3.8239363e-06 3.6884087e-06 -1.2311959e-06 -380.25881 0 264000 -380.25881 -380.25881 -9.4926095e-08 -7.7859087e-08 -3.5202508e-08 -1.7171669e-07 -380.25881 0 264023 -380.25881 -380.25881 2.2271497e-09 -4.5992174e-09 -8.4575016e-10 1.2126417e-08 -380.25881 0 Loop time of 1.25935 on 1 procs for 578 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.257564201 -380.258812262 -380.258812262 Force two-norm initial, final = 0.520357 2.19411e-11 Force max component initial, final = 0.455682 1.05922e-11 Final line search alpha, max atom move = 1 1.05922e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0863 | 1.0863 | 1.0863 | 0.0 | 86.26 Neigh | 0.054682 | 0.054682 | 0.054682 | 0.0 | 4.34 Comm | 0.02966 | 0.02966 | 0.02966 | 0.0 | 2.36 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.06 Other | | 0.08779 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264023 -380.32717 -380.32717 -192.8217 190.36995 -230.58136 -538.25369 -380.32717 0 264100 -380.3284 -380.3284 56.359267 35.174875 69.910052 63.992874 -380.3284 0 264200 -380.32843 -380.32843 3.1185351 2.3659205 1.9551758 5.0345089 -380.32843 0 264300 -380.32843 -380.32843 -1.2185761 -0.3754616 -0.80019065 -2.480076 -380.32843 0 264400 -380.32843 -380.32843 0.012289355 -0.030271787 0.018860662 0.048279191 -380.32843 0 264500 -380.32843 -380.32843 0.042053765 0.040178096 0.046876207 0.039106993 -380.32843 0 264600 -380.32843 -380.32843 2.1320062e-05 6.4563137e-05 -1.0925187e-05 1.0322237e-05 -380.32843 0 264700 -380.32843 -380.32843 -3.463982e-07 -2.8998126e-07 -4.4168845e-07 -3.0752488e-07 -380.32843 0 264800 -380.32843 -380.32843 -1.5649765e-08 5.8813407e-08 -1.6357048e-08 -8.9405653e-08 -380.32843 0 264900 -380.32843 -380.32843 4.436002e-10 -5.0325076e-10 3.9150344e-10 1.4425479e-09 -380.32843 0 Loop time of 1.95721 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 = -380.327167812 -380.328430496 -380.328430496 Force two-norm initial, final = 0.549604 3.44923e-12 Force max component initial, final = 0.47003 1.25983e-12 Final line search alpha, max atom move = 1 1.25983e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6638 | 1.6638 | 1.6638 | 0.0 | 85.01 Neigh | 0.11058 | 0.11058 | 0.11058 | 0.0 | 5.65 Comm | 0.047111 | 0.047111 | 0.047111 | 0.0 | 2.41 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 0.05 Other | | 0.1345 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 126 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 : 264900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264900 -380.3988 -380.3988 -136.88055 264.66874 -262.95541 -412.35498 -380.3988 0 265000 -380.3995 -380.3995 0.12580491 -0.76827458 0.75043001 0.39525929 -380.3995 0 265100 -380.3995 -380.3995 -1.1575481 -1.1902472 -1.6247316 -0.65766547 -380.3995 0 265200 -380.3995 -380.3995 -0.50391213 -0.48993031 -0.29994631 -0.72185978 -380.3995 0 265300 -380.3995 -380.3995 -0.11781235 -0.17815449 -0.25670719 0.081424632 -380.3995 0 265400 -380.3995 -380.3995 0.17782756 0.38061558 0.10516031 0.047706775 -380.3995 0 265500 -380.3995 -380.3995 0.039791104 -0.091281796 0.045506272 0.16514883 -380.3995 0 265600 -380.3995 -380.3995 0.017215696 -0.0059065733 0.078185722 -0.020632061 -380.3995 0 265700 -380.3995 -380.3995 0.0019715357 0.0018627914 0.0015441384 0.0025076774 -380.3995 0 265800 -380.3995 -380.3995 2.0789783e-07 1.1282156e-06 8.8587454e-07 -1.3903967e-06 -380.3995 0 265851 -380.3995 -380.3995 -7.2485957e-08 -3.0358441e-07 -3.3286357e-07 4.1899011e-07 -380.3995 0 Loop time of 2.01678 on 1 procs for 951 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.398798078 -380.399499733 -380.399499733 Force two-norm initial, final = 0.492701 6.3187e-10 Force max component initial, final = 0.360028 3.65852e-10 Final line search alpha, max atom move = 1 3.65852e-10 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7819 | 1.7819 | 1.7819 | 0.0 | 88.35 Neigh | 0.045079 | 0.045079 | 0.045079 | 0.0 | 2.24 Comm | 0.045479 | 0.045479 | 0.045479 | 0.0 | 2.26 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0011365 | 0.0011365 | 0.0011365 | 0.0 | 0.06 Other | | 0.143 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 265851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265851 -380.46082 -380.46082 -36.37408 372.47849 -279.8695 -201.73122 -380.46082 0 265900 -380.46102 -380.46102 -12.848563 -19.029732 -11.611096 -7.9048599 -380.46102 0 266000 -380.46103 -380.46103 -0.64973193 -1.854852 -1.7017645 1.6074207 -380.46103 0 266100 -380.46103 -380.46103 -0.75548692 -1.7336378 -0.9468017 0.41397875 -380.46103 0 266200 -380.46103 -380.46103 -0.06093089 -0.37898625 -0.005476468 0.20167005 -380.46103 0 266300 -380.46103 -380.46103 -0.017458067 -0.025799409 -0.020213892 -0.0063609013 -380.46103 0 266400 -380.46103 -380.46103 -0.00077453991 -0.00036939082 -0.0010181373 -0.00093609163 -380.46103 0 266500 -380.46103 -380.46103 -4.3695797e-07 -3.9750483e-07 -3.062027e-07 -6.071664e-07 -380.46103 0 266563 -380.46103 -380.46103 -1.6546536e-08 -1.173568e-08 -2.0955971e-08 -1.6947956e-08 -380.46103 0 Loop time of 1.54157 on 1 procs for 712 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.460818769 -380.461028558 -380.461028558 Force two-norm initial, final = 0.444651 3.05057e-11 Force max component initial, final = 0.325175 1.82981e-11 Final line search alpha, max atom move = 1 1.82981e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3594 | 1.3594 | 1.3594 | 0.0 | 88.18 Neigh | 0.036354 | 0.036354 | 0.036354 | 0.0 | 2.36 Comm | 0.035093 | 0.035093 | 0.035093 | 0.0 | 2.28 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.06 Other | | 0.1097 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 40 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266563 -380.50436 -380.50436 76.892789 512.51428 -268.38615 -13.449757 -380.50436 0 266600 -380.50448 -380.50448 -0.38994151 2.1263751 -1.3676102 -1.9285895 -380.50448 0 266700 -380.50449 -380.50449 -0.59278948 -0.49687254 -0.49381336 -0.78768254 -380.50449 0 266800 -380.50449 -380.50449 -0.031843371 -0.098904445 -0.031282012 0.034656342 -380.50449 0 266900 -380.50449 -380.50449 -0.0022099516 -0.0022706146 -0.00087101458 -0.0034882255 -380.50449 0 267000 -380.50449 -380.50449 -6.6503602e-06 -3.7013056e-06 -7.0649023e-06 -9.1848728e-06 -380.50449 0 267029 -380.50449 -380.50449 2.6989699e-07 4.1436526e-07 2.2596615e-07 1.6935955e-07 -380.50449 0 Loop time of 0.999714 on 1 procs for 466 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.50435864 -380.504487082 -380.504487082 Force two-norm initial, final = 0.50543 1.83782e-09 Force max component initial, final = 0.447413 4.56602e-10 Final line search alpha, max atom move = 1 4.56602e-10 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88604 | 0.88604 | 0.88604 | 0.0 | 88.63 Neigh | 0.019212 | 0.019212 | 0.019212 | 0.0 | 1.92 Comm | 0.022509 | 0.022509 | 0.022509 | 0.0 | 2.25 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.06 Other | | 0.07123 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 267029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267029 -380.5254 -380.5254 155.88588 589.9991 -257.1485 134.80703 -380.5254 0 267100 -380.52562 -380.52562 1.3821596 -1.4891397 3.7309453 1.9046731 -380.52562 0 267200 -380.52562 -380.52562 0.35082206 4.32893 -2.1446469 -1.1318169 -380.52562 0 267300 -380.52563 -380.52563 -0.18212439 -0.90831922 0.019801313 0.34214472 -380.52563 0 267400 -380.52563 -380.52563 0.01024219 0.012509004 0.010041592 0.008175973 -380.52563 0 267500 -380.52563 -380.52563 -0.018260457 -0.013367429 -0.038708347 -0.0027055962 -380.52563 0 267579 -380.52563 -380.52563 0.0079050161 0.0077956705 0.01184848 0.0040708975 -380.52563 0 Loop time of 1.18794 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 = -380.525399594 -380.525625441 -380.525625441 Force two-norm initial, final = 0.575159 1.30342e-05 Force max component initial, final = 0.515081 1.0348e-05 Final line search alpha, max atom move = 1 1.0348e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0481 | 1.0481 | 1.0481 | 0.0 | 88.23 Neigh | 0.02739 | 0.02739 | 0.02739 | 0.0 | 2.31 Comm | 0.02685 | 0.02685 | 0.02685 | 0.0 | 2.26 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.06 Other | | 0.08482 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 267579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267579 -380.52273 -380.52273 167.17192 547.40202 -280.11783 234.23159 -380.52273 0 267600 -380.52304 -380.52304 45.372844 14.255187 73.800712 48.062634 -380.52304 0 267700 -380.52307 -380.52307 0.081241174 -0.21725908 0.011286768 0.44969583 -380.52307 0 267789 -380.52307 -380.52307 -0.072000857 -0.093314695 -0.032659456 -0.090028419 -380.52307 0 Loop time of 0.494344 on 1 procs for 210 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 = -380.522734264 -380.523070437 -380.523070437 Force two-norm initial, final = 0.576402 0.00013588 Force max component initial, final = 0.477946 8.14583e-05 Final line search alpha, max atom move = 1 8.14583e-05 Iterations, force evaluations = 210 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39958 | 0.39958 | 0.39958 | 0.0 | 80.83 Neigh | 0.049202 | 0.049202 | 0.049202 | 0.0 | 9.95 Comm | 0.012678 | 0.012678 | 0.012678 | 0.0 | 2.56 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.01 Modify | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.05 Other | | 0.03257 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267789 -380.49582 -380.49582 117.96211 393.12323 -327.81015 288.57326 -380.49582 0 267800 -380.49612 -380.49612 -65.503528 30.501123 -196.43453 -30.577175 -380.49612 0 267900 -380.49622 -380.49622 4.1949678 6.2449726 4.7819211 1.5580097 -380.49622 0 268000 -380.49622 -380.49622 -0.14476777 -0.5520323 -0.055330843 0.17305983 -380.49622 0 268100 -380.49622 -380.49622 -0.048617476 -0.045958763 -0.094930658 -0.0049630082 -380.49622 0 268200 -380.49622 -380.49622 1.827643e-05 7.9625264e-05 0.00014119452 -0.0001659905 -380.49622 0 268300 -380.49622 -380.49622 1.1528204e-09 -1.0310372e-08 -1.5254341e-08 2.9023174e-08 -380.49622 0 268400 -380.49622 -380.49622 1.1980088e-08 2.3045495e-09 -1.5573499e-09 3.5193064e-08 -380.49622 0 268446 -380.49622 -380.49622 1.0570908e-09 -3.9681794e-09 1.3781654e-09 5.7612865e-09 -380.49622 0 Loop time of 1.43274 on 1 procs for 657 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.49582379 -380.496218424 -380.496218424 Force two-norm initial, final = 0.515618 6.3854e-12 Force max component initial, final = 0.343287 5.03071e-12 Final line search alpha, max atom move = 1 5.03071e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2597 | 1.2597 | 1.2597 | 0.0 | 87.92 Neigh | 0.037879 | 0.037879 | 0.037879 | 0.0 | 2.64 Comm | 0.032721 | 0.032721 | 0.032721 | 0.0 | 2.28 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.06 Other | | 0.1014 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 268446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268446 -380.44484 -380.44484 77.724415 223.33334 -325.69367 335.53357 -380.44484 0 268500 -380.4453 -380.4453 -3.0040772 -5.7243778 -4.735999 1.4481453 -380.4453 0 268600 -380.4453 -380.4453 -4.4606789 -7.7562419 -4.0430319 -1.5827628 -380.4453 0 268700 -380.44531 -380.44531 -1.5835123 -4.1968093 4.5598054 -5.1135331 -380.44531 0 268800 -380.44531 -380.44531 -0.0094703191 -0.010439301 -0.0097834256 -0.0081882303 -380.44531 0 268900 -380.44531 -380.44531 0.0012151568 -0.014936549 0.0070901741 0.011491845 -380.44531 0 269000 -380.44531 -380.44531 0.00039712301 0.001356412 -0.00023456508 6.9522095e-05 -380.44531 0 269100 -380.44531 -380.44531 0.00036081288 0.00033083843 0.00041426026 0.00033733994 -380.44531 0 269200 -380.44531 -380.44531 2.4035793e-08 -3.484889e-07 -3.1061703e-07 7.3121332e-07 -380.44531 0 269244 -380.44531 -380.44531 -4.6418815e-09 -2.7950644e-08 -1.0924371e-09 1.5117436e-08 -380.44531 0 Loop time of 1.73827 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 = -380.444844227 -380.445310747 -380.445310747 Force two-norm initial, final = 0.456226 3.18462e-11 Force max component initial, final = 0.293029 2.44085e-11 Final line search alpha, max atom move = 1 2.44085e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5344 | 1.5344 | 1.5344 | 0.0 | 88.27 Neigh | 0.039784 | 0.039784 | 0.039784 | 0.0 | 2.29 Comm | 0.039387 | 0.039387 | 0.039387 | 0.0 | 2.27 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 0.06 Other | | 0.1234 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269244 -380.37155 -380.37155 58.381583 76.402317 -277.26295 376.00538 -380.37155 0 269300 -380.37208 -380.37208 -2.234038 -18.340548 11.598913 0.03952105 -380.37208 0 269400 -380.3721 -380.3721 0.24244539 0.11398267 0.38163164 0.23172186 -380.3721 0 269500 -380.3721 -380.3721 -0.023323322 -0.072390266 -0.0084907677 0.010911067 -380.3721 0 269600 -380.3721 -380.3721 -0.0001802941 -0.00020617166 0.00092513211 -0.0012598427 -380.3721 0 269700 -380.3721 -380.3721 -2.7008601e-08 -1.3597685e-06 1.3053177e-06 -2.6575013e-08 -380.3721 0 269800 -380.3721 -380.3721 -1.7976032e-08 -1.8353587e-08 -2.558875e-08 -9.985758e-09 -380.3721 0 269872 -380.3721 -380.3721 -4.04472e-09 -4.4744114e-09 -3.6802678e-09 -3.9794807e-09 -380.3721 0 Loop time of 1.33904 on 1 procs for 628 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.371551677 -380.372096909 -380.372096909 Force two-norm initial, final = 0.418789 6.94331e-12 Force max component initial, final = 0.3284 3.90803e-12 Final line search alpha, max atom move = 1 3.90803e-12 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1777 | 1.1777 | 1.1777 | 0.0 | 87.95 Neigh | 0.035331 | 0.035331 | 0.035331 | 0.0 | 2.64 Comm | 0.030559 | 0.030559 | 0.030559 | 0.0 | 2.28 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.06 Other | | 0.09451 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 269872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269872 -380.27858 -380.27858 37.406922 -69.670994 -213.74955 395.64131 -380.27858 0 269900 -380.27912 -380.27912 -20.90423 11.491982 -26.305689 -47.898982 -380.27912 0 270000 -380.27919 -380.27919 -0.9212566 -3.4634115 -2.0669813 2.766623 -380.27919 0 270100 -380.27919 -380.27919 -0.40227672 -0.14113913 -0.6060344 -0.45965661 -380.27919 0 270200 -380.27919 -380.27919 -0.10297845 -0.11405985 -0.051043993 -0.1438315 -380.27919 0 270300 -380.27919 -380.27919 0.001090188 0.0011505272 0.00078476464 0.0013352722 -380.27919 0 270400 -380.27919 -380.27919 1.0234579e-07 -3.153959e-07 -3.5558928e-07 9.7802257e-07 -380.27919 0 270488 -380.27919 -380.27919 1.2643519e-08 1.9914619e-08 5.9916224e-09 1.2024315e-08 -380.27919 0 Loop time of 1.34972 on 1 procs for 616 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.278577219 -380.279187365 -380.279187365 Force two-norm initial, final = 0.404532 2.1156e-11 Force max component initial, final = 0.345574 1.73964e-11 Final line search alpha, max atom move = 1 1.73964e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1595 | 1.1595 | 1.1595 | 0.0 | 85.91 Neigh | 0.063539 | 0.063539 | 0.063539 | 0.0 | 4.71 Comm | 0.032103 | 0.032103 | 0.032103 | 0.0 | 2.38 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.06 Other | | 0.09367 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 270488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270488 -380.16865 -380.16865 19.567504 -202.79474 -155.58716 417.08442 -380.16865 0 270500 -380.16929 -380.16929 16.499739 23.85123 30.84068 -5.1926947 -380.16929 0 270600 -380.16943 -380.16943 -13.806998 -5.8764712 -18.290848 -17.253676 -380.16943 0 270700 -380.16943 -380.16943 -0.64144557 -0.39451522 -0.59996099 -0.92986051 -380.16943 0 270800 -380.16943 -380.16943 0.26506397 0.36415259 0.62355558 -0.19251625 -380.16943 0 270900 -380.16943 -380.16943 0.00032289088 0.0004290396 0.0016171548 -0.0010775218 -380.16943 0 271000 -380.16943 -380.16943 3.8718726e-06 6.5185378e-06 -3.9831893e-05 4.4928972e-05 -380.16943 0 271100 -380.16943 -380.16943 5.3361006e-08 2.8162334e-07 -2.2065103e-07 9.9110712e-08 -380.16943 0 271101 -380.16943 -380.16943 -4.0016428e-07 -4.0911907e-08 -3.591564e-07 -8.0042453e-07 -380.16943 0 Loop time of 1.36404 on 1 procs for 613 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.168654062 -380.1694314 -380.1694314 Force two-norm initial, final = 0.43667 7.88092e-10 Force max component initial, final = 0.364322 6.9903e-10 Final line search alpha, max atom move = 1 6.9903e-10 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1752 | 1.1752 | 1.1752 | 0.0 | 86.15 Neigh | 0.060366 | 0.060366 | 0.060366 | 0.0 | 4.43 Comm | 0.032245 | 0.032245 | 0.032245 | 0.0 | 2.36 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00078797 | 0.00078797 | 0.00078797 | 0.0 | 0.06 Other | | 0.09529 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 271101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271101 -380.04475 -380.04475 -1.3392023 -341.94614 -119.52895 457.45748 -380.04475 0 271200 -380.04593 -380.04593 -0.8189959 1.467491 -4.7776352 0.85315642 -380.04593 0 271300 -380.04593 -380.04593 -0.34949673 -0.7760564 -0.67469796 0.40226417 -380.04593 0 271400 -380.04593 -380.04593 -0.24502034 -0.32162779 0.12410832 -0.53754156 -380.04593 0 271500 -380.04593 -380.04593 -0.0011143837 0.018755906 -0.016056277 -0.0060427796 -380.04593 0 271600 -380.04593 -380.04593 -0.00037623847 -0.00042935717 -0.00044761955 -0.0002517387 -380.04593 0 271700 -380.04593 -380.04593 -1.0451553e-05 -9.8476745e-05 -2.0941303e-05 8.8063389e-05 -380.04593 0 271800 -380.04593 -380.04593 9.6745776e-06 3.514936e-06 4.2354088e-06 2.1273388e-05 -380.04593 0 271886 -380.04593 -380.04593 -7.5815264e-09 2.6381422e-08 -1.6407853e-08 -3.2718148e-08 -380.04593 0 Loop time of 1.7018 on 1 procs for 785 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.044750978 -380.04593389 -380.04593389 Force two-norm initial, final = 0.522412 4.27973e-11 Force max component initial, final = 0.399605 2.85738e-11 Final line search alpha, max atom move = 1 2.85738e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4876 | 1.4876 | 1.4876 | 0.0 | 87.42 Neigh | 0.053532 | 0.053532 | 0.053532 | 0.0 | 3.15 Comm | 0.039272 | 0.039272 | 0.039272 | 0.0 | 2.31 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.06 Other | | 0.1202 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 271886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271886 -379.91063 -379.91063 -14.886014 -453.46756 -91.335148 500.14467 -379.91063 0 271900 -379.91214 -379.91214 25.566425 94.96525 -49.040476 30.774503 -379.91214 0 272000 -379.91239 -379.91239 1.9526071 -2.0709476 3.1109225 4.8178464 -379.91239 0 272100 -379.91239 -379.91239 1.7598604 2.0764626 1.587478 1.6156406 -379.91239 0 272200 -379.91239 -379.91239 0.42134538 0.97041532 -0.5124148 0.80603563 -379.91239 0 272300 -379.9124 -379.9124 -0.80461172 -0.39478265 -1.1355518 -0.88350075 -379.9124 0 272400 -379.9124 -379.9124 0.12348553 0.18186082 0.088044886 0.10055089 -379.9124 0 272500 -379.9124 -379.9124 -0.0095154211 -0.0066225281 -0.017602803 -0.0043209318 -379.9124 0 272600 -379.9124 -379.9124 -0.00039705419 0.00023049519 -0.00083629747 -0.00058536029 -379.9124 0 272700 -379.9124 -379.9124 3.7168715e-08 4.1612096e-08 4.6742216e-08 2.3151833e-08 -379.9124 0 272780 -379.9124 -379.9124 -1.2830788e-08 -2.0673183e-08 -9.1256653e-10 -1.6906613e-08 -379.9124 0 Loop time of 1.89392 on 1 procs for 894 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.910627289 -379.912395785 -379.912395785 Force two-norm initial, final = 0.611661 2.36392e-11 Force max component initial, final = 0.436911 1.80661e-11 Final line search alpha, max atom move = 1 1.80661e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6658 | 1.6658 | 1.6658 | 0.0 | 87.95 Neigh | 0.050147 | 0.050147 | 0.050147 | 0.0 | 2.65 Comm | 0.043324 | 0.043324 | 0.043324 | 0.0 | 2.29 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0011172 | 0.0011172 | 0.0011172 | 0.0 | 0.06 Other | | 0.1333 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 272780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272780 -379.77245 -379.77245 28.998656 -421.66337 -28.677757 537.33709 -379.77245 0 272800 -379.77461 -379.77461 -0.16200652 -3.1415431 -15.25504 17.910564 -379.77461 0 272900 -379.77483 -379.77483 -1.7512492 4.7579651 -4.6492924 -5.3624201 -379.77483 0 273000 -379.77483 -379.77483 0.22180914 -0.0037119071 0.29484633 0.37429301 -379.77483 0 273100 -379.77483 -379.77483 -0.0076071036 -0.062323085 -0.016871034 0.056372808 -379.77483 0 273134 -379.77483 -379.77483 -0.0010814575 -0.0010852885 -0.0010737074 -0.0010853766 -379.77483 0 Loop time of 0.781851 on 1 procs for 354 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 = -379.772449024 -379.77483036 -379.77483036 Force two-norm initial, final = 0.619194 2.12507e-06 Force max component initial, final = 0.469426 9.48523e-07 Final line search alpha, max atom move = 1 9.48523e-07 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65778 | 0.65778 | 0.65778 | 0.0 | 84.13 Neigh | 0.051565 | 0.051565 | 0.051565 | 0.0 | 6.60 Comm | 0.019039 | 0.019039 | 0.019039 | 0.0 | 2.44 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.06 Other | | 0.05292 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 273134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273134 -379.63899 -379.63899 103.67469 -306.131 47.630186 569.52488 -379.63899 0 273200 -379.64181 -379.64181 -19.022364 -29.646791 9.2962567 -36.716558 -379.64181 0 273300 -379.64189 -379.64189 -6.8390843 0.86816339 -5.1965829 -16.188833 -379.64189 0 273400 -379.64189 -379.64189 -0.9900812 -4.9022793 -3.7374835 5.6695192 -379.64189 0 273500 -379.64189 -379.64189 -0.82161208 -1.2341956 -0.96810934 -0.26253132 -379.64189 0 273600 -379.64189 -379.64189 -0.0075545737 -0.019968852 -0.0078908796 0.0051960106 -379.64189 0 273700 -379.64189 -379.64189 -0.00022032017 -9.6408656e-05 -0.000788056 0.00022350415 -379.64189 0 273800 -379.64189 -379.64189 -2.2441295e-07 -2.0216867e-06 -8.8462343e-07 2.2330712e-06 -379.64189 0 273900 -379.64189 -379.64189 1.3270071e-09 1.0675431e-08 -6.0414102e-09 -6.5299992e-10 -379.64189 0 273916 -379.64189 -379.64189 -1.3225957e-08 -7.7708486e-08 -6.4508356e-08 1.0253897e-07 -379.64189 0 Loop time of 1.80858 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 = -379.638993041 -379.641893995 -379.641893995 Force two-norm initial, final = 0.59325 1.27805e-10 Force max component initial, final = 0.497605 8.958e-11 Final line search alpha, max atom move = 1 8.958e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4952 | 1.4952 | 1.4952 | 0.0 | 82.67 Neigh | 0.14547 | 0.14547 | 0.14547 | 0.0 | 8.04 Comm | 0.045345 | 0.045345 | 0.045345 | 0.0 | 2.51 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.06 Other | | 0.1213 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 Neighbor list builds = 166 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273916 -379.5197 -379.5197 180.66834 -171.82533 117.67331 596.15704 -379.5197 0 274000 -379.52288 -379.52288 -5.5210014 -10.419972 -5.0609522 -1.0820804 -379.52288 0 274100 -379.52291 -379.52291 0.305848 -0.50890977 0.44092162 0.98553214 -379.52291 0 274200 -379.52291 -379.52291 -0.03374645 -0.10059268 -0.10394762 0.10330095 -379.52291 0 274300 -379.52291 -379.52291 0.0023674169 -0.00010521889 0.012084073 -0.004876603 -379.52291 0 274400 -379.52291 -379.52291 4.7707236e-05 1.6892013e-06 7.6498451e-05 6.4934055e-05 -379.52291 0 274500 -379.52291 -379.52291 1.765698e-08 4.0482973e-07 2.1445635e-07 -5.6631514e-07 -379.52291 0 274520 -379.52291 -379.52291 -5.5840357e-09 -4.1872504e-09 4.7943721e-09 -1.7359229e-08 -379.52291 0 Loop time of 1.32853 on 1 procs for 604 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.519703549 -379.522912313 -379.522912313 Force two-norm initial, final = 0.579378 6.65456e-11 Force max component initial, final = 0.520988 2.10977e-11 Final line search alpha, max atom move = 1 2.10977e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1374 | 1.1374 | 1.1374 | 0.0 | 85.61 Neigh | 0.066835 | 0.066835 | 0.066835 | 0.0 | 5.03 Comm | 0.031748 | 0.031748 | 0.031748 | 0.0 | 2.39 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.06 Other | | 0.09165 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274520 -379.4223 -379.4223 224.22554 -97.896186 170.3665 600.20631 -379.4223 0 274600 -379.42528 -379.42528 -9.9830772 -1.4741482 -39.058327 10.583244 -379.42528 0 274700 -379.42537 -379.42537 9.7955862 15.265353 13.582605 0.53879993 -379.42537 0 274800 -379.42538 -379.42538 5.3021585 2.9339402 0.56055545 12.41198 -379.42538 0 274900 -379.42538 -379.42538 -0.26314906 -0.80382341 -0.81026471 0.82464095 -379.42538 0 275000 -379.42538 -379.42538 -0.014888151 0.13770753 0.020453086 -0.20282507 -379.42538 0 275100 -379.42538 -379.42538 -0.00047378437 0.17790635 -0.070449344 -0.10887836 -379.42538 0 275200 -379.42538 -379.42538 -0.002401918 0.027486164 0.018191356 -0.052883274 -379.42538 0 275300 -379.42538 -379.42538 0.021074274 0.033229384 0.020920788 0.0090726493 -379.42538 0 275400 -379.42538 -379.42538 0.00011195845 9.3496069e-05 -2.5881915e-05 0.0002682612 -379.42538 0 275500 -379.42538 -379.42538 4.5808973e-07 1.0003523e-06 7.0806357e-07 -3.3414667e-07 -379.42538 0 275600 -379.42538 -379.42538 -4.9288082e-09 -3.0046477e-09 -8.4151926e-09 -3.3665843e-09 -379.42538 0 275615 -379.42538 -379.42538 4.8325424e-11 -3.259156e-09 5.5666034e-11 3.3484662e-09 -379.42538 0 Loop time of 2.48189 on 1 procs for 1095 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.422297623 -379.425378859 -379.425378859 Force two-norm initial, final = 0.574897 6.69903e-12 Force max component initial, final = 0.524696 2.92722e-12 Final line search alpha, max atom move = 1 2.92722e-12 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0407 | 2.0407 | 2.0407 | 0.0 | 82.22 Neigh | 0.21143 | 0.21143 | 0.21143 | 0.0 | 8.52 Comm | 0.06292 | 0.06292 | 0.06292 | 0.0 | 2.54 Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.01 Modify | 0.0013578 | 0.0013578 | 0.0013578 | 0.0 | 0.05 Other | | 0.1652 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35856 ave 35856 max 35856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35856 Ave neighs/atom = 309.103 Neighbor list builds = 242 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275615 -379.34969 -379.34969 175.69239 -205.0238 195.82058 536.28038 -379.34969 0 275700 -379.35186 -379.35186 -8.5005479 12.503768 -5.094916 -32.910496 -379.35186 0 275800 -379.35188 -379.35188 -1.5122084 -6.8460793 3.503283 -1.1938289 -379.35188 0 275900 -379.35189 -379.35189 -1.1835447 -0.3275359 4.4895023 -7.7126005 -379.35189 0 276000 -379.35189 -379.35189 -0.041714393 0.68621377 -0.54386164 -0.26749531 -379.35189 0 276100 -379.35189 -379.35189 -0.047101424 -0.30675118 0.082378983 0.083067926 -379.35189 0 276200 -379.35189 -379.35189 0.28843634 0.20166659 0.2405383 0.42310413 -379.35189 0 276300 -379.35189 -379.35189 0.01630854 0.058173453 -0.042070718 0.032822884 -379.35189 0 276400 -379.35189 -379.35189 -0.036256689 -0.0082406197 -0.035403839 -0.065125608 -379.35189 0 276500 -379.35189 -379.35189 -1.0486102e-05 -0.00021258849 -6.3766812e-05 0.000244897 -379.35189 0 276600 -379.35189 -379.35189 8.6105049e-07 -4.3337914e-06 1.1681989e-05 -4.7650459e-06 -379.35189 0 276670 -379.35189 -379.35189 5.0404381e-08 1.9053607e-06 5.1372894e-06 -6.891437e-06 -379.35189 0 Loop time of 2.29815 on 1 procs for 1055 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.3496906 -379.351889759 -379.351889759 Force two-norm initial, final = 0.544413 7.74091e-09 Force max component initial, final = 0.468996 6.02654e-09 Final line search alpha, max atom move = 1 6.02654e-09 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0151 | 2.0151 | 2.0151 | 0.0 | 87.68 Neigh | 0.064075 | 0.064075 | 0.064075 | 0.0 | 2.79 Comm | 0.052999 | 0.052999 | 0.052999 | 0.0 | 2.31 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.01 Modify | 0.0013199 | 0.0013199 | 0.0013199 | 0.0 | 0.06 Other | | 0.1644 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 276670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276670 -379.29929 -379.29929 97.478231 -321.05421 183.75952 429.72938 -379.29929 0 276700 -379.30037 -379.30037 -6.6258724 -8.8510097 -10.825817 -0.2007909 -379.30037 0 276800 -379.30051 -379.30051 0.3147152 2.0623211 -4.7402182 3.6220428 -379.30051 0 276900 -379.30052 -379.30052 1.5807538 0.074905897 1.9841032 2.6832522 -379.30052 0 277000 -379.30052 -379.30052 0.45274263 -0.091918721 -0.0080712398 1.4582179 -379.30052 0 277100 -379.30052 -379.30052 -0.0088401531 0.14941808 0.19951769 -0.37545622 -379.30052 0 277185 -379.30052 -379.30052 0.0054790668 0.015686284 -0.0077642461 0.008515163 -379.30052 0 Loop time of 1.11104 on 1 procs for 515 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.299293726 -379.300519072 -379.300519072 Force two-norm initial, final = 0.502209 2.40441e-05 Force max component initial, final = 0.375943 1.37297e-05 Final line search alpha, max atom move = 1 1.37297e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.966 | 0.966 | 0.966 | 0.0 | 86.95 Neigh | 0.039885 | 0.039885 | 0.039885 | 0.0 | 3.59 Comm | 0.026053 | 0.026053 | 0.026053 | 0.0 | 2.34 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.06 Other | | 0.07833 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277185 -379.27102 -379.27102 83.191486 -201.90487 122.98051 328.49881 -379.27102 0 277200 -379.27143 -379.27143 9.9700823 16.033072 -100.55967 114.43684 -379.27143 0 277300 -379.2716 -379.2716 -5.4877964 -6.7160862 -4.7227648 -5.0245381 -379.2716 0 277400 -379.27162 -379.27162 -0.89687094 -0.99244293 -3.3837931 1.6856232 -379.27162 0 277500 -379.27163 -379.27163 -0.058910568 -0.073291953 -0.058885314 -0.044554437 -379.27163 0 277593 -379.27163 -379.27163 -0.0022978339 0.0013518393 0.0048519993 -0.01309734 -379.27163 0 Loop time of 0.887787 on 1 procs for 408 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.271020129 -379.271626844 -379.271626844 Force two-norm initial, final = 0.357411 2.03695e-05 Force max component initial, final = 0.287455 1.14601e-05 Final line search alpha, max atom move = 1 1.14601e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76096 | 0.76096 | 0.76096 | 0.0 | 85.71 Neigh | 0.043474 | 0.043474 | 0.043474 | 0.0 | 4.90 Comm | 0.021298 | 0.021298 | 0.021298 | 0.0 | 2.40 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.01 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.06 Other | | 0.06143 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5948 ave 5948 max 5948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 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 : 277593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277593 -379.2668 -379.2668 70.076864 4.5213106 21.201981 184.5073 -379.2668 0 277600 -379.26687 -379.26687 10.747534 18.638402 8.2264282 5.3777728 -379.26687 0 277700 -379.26695 -379.26695 -3.5633595 -7.4400525 -3.9289211 0.6788952 -379.26695 0 277800 -379.26696 -379.26696 -0.92879 -0.23379853 1.1334433 -3.6860148 -379.26696 0 277900 -379.26696 -379.26696 -1.0728702 -1.3747235 -0.70726885 -1.1366183 -379.26696 0 278000 -379.26696 -379.26696 -0.17601388 -0.19557807 -0.20857411 -0.12388945 -379.26696 0 278100 -379.26696 -379.26696 0.01580391 0.022951053 0.015169574 0.0092911038 -379.26696 0 278200 -379.26696 -379.26696 -0.019891293 -0.027741858 0.0068194394 -0.038751461 -379.26696 0 278300 -379.26696 -379.26696 0.00020710084 -0.0002810281 0.00099673602 -9.4405408e-05 -379.26696 0 278400 -379.26696 -379.26696 -2.0936626e-06 -8.5873882e-06 -6.8921221e-06 9.1985225e-06 -379.26696 0 278431 -379.26696 -379.26696 -3.9583477e-07 -1.4246985e-05 -7.2673175e-06 2.0326798e-05 -379.26696 0 Loop time of 1.80586 on 1 procs for 838 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.266801208 -379.266957292 -379.266957292 Force two-norm initial, final = 0.164028 2.43975e-08 Force max component initial, final = 0.161486 1.77902e-08 Final line search alpha, max atom move = 1 1.77902e-08 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6016 | 1.6016 | 1.6016 | 0.0 | 88.69 Neigh | 0.030296 | 0.030296 | 0.030296 | 0.0 | 1.68 Comm | 0.040841 | 0.040841 | 0.040841 | 0.0 | 2.26 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.001138 | 0.001138 | 0.001138 | 0.0 | 0.06 Other | | 0.1318 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 278431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278431 -379.28633 -379.28633 28.718281 189.38136 -87.388519 -15.837996 -379.28633 0 278500 -379.28642 -379.28642 -3.1157161 -5.97037 2.1773105 -5.5540888 -379.28642 0 278600 -379.28643 -379.28643 4.7233737 2.7031637 6.0969731 5.3699843 -379.28643 0 278700 -379.28643 -379.28643 0.14757776 0.38169159 0.091106536 -0.030064851 -379.28643 0 278800 -379.28643 -379.28643 -0.0040855297 -0.007338866 0.00053036441 -0.0054480877 -379.28643 0 278900 -379.28643 -379.28643 0.0012233329 0.0012150337 0.0012359443 0.0012190209 -379.28643 0 279000 -379.28643 -379.28643 0.00010918263 0.00010781511 0.00011234844 0.00010738434 -379.28643 0 279100 -379.28643 -379.28643 -3.9152519e-08 -3.7078543e-07 4.7831262e-07 -2.2498475e-07 -379.28643 0 279200 -379.28643 -379.28643 -1.7316099e-09 -5.8678072e-09 5.9912299e-09 -5.3182524e-09 -379.28643 0 279244 -379.28643 -379.28643 -1.067559e-09 -4.4269403e-09 -3.8909957e-09 5.1152589e-09 -379.28643 0 Loop time of 1.7046 on 1 procs for 813 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.286325976 -379.286427248 -379.286427248 Force two-norm initial, final = 0.184825 7.47541e-12 Force max component initial, final = 0.16577 4.47764e-12 Final line search alpha, max atom move = 1 4.47764e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5058 | 1.5058 | 1.5058 | 0.0 | 88.34 Neigh | 0.036642 | 0.036642 | 0.036642 | 0.0 | 2.15 Comm | 0.038837 | 0.038837 | 0.038837 | 0.0 | 2.28 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.06 Other | | 0.1221 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 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 : 279244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279244 -379.32781 -379.32781 -36.641283 292.2014 -153.66288 -248.46237 -379.32781 0 279300 -379.32843 -379.32843 8.5929846 7.2149518 9.5789059 8.9850962 -379.32843 0 279400 -379.32845 -379.32845 -0.32795699 -1.2172248 0.30966751 -0.076313714 -379.32845 0 279500 -379.32845 -379.32845 0.030453587 0.10366155 -0.020881101 0.0085803147 -379.32845 0 279600 -379.32845 -379.32845 -0.0045293644 -0.071395592 0.01615346 0.04165404 -379.32845 0 279700 -379.32845 -379.32845 -0.00076158792 -0.00041864023 -0.0012312216 -0.00063490192 -379.32845 0 279800 -379.32845 -379.32845 -2.6243576e-06 -9.5811684e-06 -1.6849701e-05 1.8557796e-05 -379.32845 0 279900 -379.32845 -379.32845 -1.9968278e-07 -1.5232709e-07 -3.0135735e-07 -1.453639e-07 -379.32845 0 279998 -379.32845 -379.32845 3.3018544e-08 2.404457e-08 1.8332428e-08 5.6678634e-08 -379.32845 0 Loop time of 1.65595 on 1 procs for 754 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.327810597 -379.328452622 -379.328452622 Force two-norm initial, final = 0.366577 6.60989e-11 Force max component initial, final = 0.255768 4.9615e-11 Final line search alpha, max atom move = 1 4.9615e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4398 | 1.4398 | 1.4398 | 0.0 | 86.95 Neigh | 0.057693 | 0.057693 | 0.057693 | 0.0 | 3.48 Comm | 0.038899 | 0.038899 | 0.038899 | 0.0 | 2.35 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.06 Other | | 0.1184 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 279998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279998 -379.39131 -379.39131 -157.50825 204.49374 -169.5965 -507.422 -379.39131 0 280000 -379.3914 -379.3914 -40.116024 -56.206166 -72.727516 8.5856095 -379.3914 0 280100 -379.39336 -379.39336 2.3602664 2.5530147 1.0851654 3.4426193 -379.39336 0 280200 -379.39337 -379.39337 0.94197021 0.84755415 0.85955732 1.1187992 -379.39337 0 280300 -379.39337 -379.39337 0.042478165 0.046353168 0.03830204 0.042779287 -379.39337 0 280400 -379.39337 -379.39337 -3.2608082e-05 -0.00049644835 -0.00035063513 0.00074925923 -379.39337 0 280500 -379.39337 -379.39337 -8.0285251e-07 9.6922039e-06 -2.8288028e-06 -9.2719586e-06 -379.39337 0 280600 -379.39337 -379.39337 -2.5582841e-08 -9.6163895e-08 -1.3927942e-07 1.5869479e-07 -379.39337 0 280700 -379.39337 -379.39337 2.7187456e-09 2.680338e-09 2.5764601e-11 5.4501343e-09 -379.39337 0 280704 -379.39337 -379.39337 5.2629054e-09 6.406133e-09 1.1269901e-08 -1.8873181e-09 -379.39337 0 Loop time of 1.60624 on 1 procs for 706 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 = -379.391305456 -379.393371703 -379.393371703 Force two-norm initial, final = 0.512718 1.15298e-11 Force max component initial, final = 0.444087 9.86088e-12 Final line search alpha, max atom move = 1 9.86088e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3774 | 1.3774 | 1.3774 | 0.0 | 85.75 Neigh | 0.073858 | 0.073858 | 0.073858 | 0.0 | 4.60 Comm | 0.045193 | 0.045193 | 0.045193 | 0.0 | 2.81 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.02 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.06 Other | | 0.1086 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 Neighbor list builds = 84 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 : 280704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280704 -379.48182 -379.48182 -295.83828 8.1039517 -154.51401 -741.10476 -379.48182 0 280800 -379.48588 -379.48588 1.906134 23.733942 -0.41277739 -17.602762 -379.48588 0 280900 -379.48592 -379.48592 0.071891056 -0.020711522 0.7540507 -0.51766601 -379.48592 0 281000 -379.48592 -379.48592 1.1048769 0.51056025 1.8743143 0.92975619 -379.48592 0 281100 -379.48592 -379.48592 0.050557297 0.096403853 -0.13592638 0.19119442 -379.48592 0 281200 -379.48592 -379.48592 0.021138314 0.010214066 0.054195331 -0.00099445481 -379.48592 0 281300 -379.48592 -379.48592 0.0011621127 0.0015979743 0.0011470637 0.00074130008 -379.48592 0 281400 -379.48592 -379.48592 1.3958397e-05 1.7494967e-05 1.3396539e-05 1.0983686e-05 -379.48592 0 281500 -379.48592 -379.48592 9.6549795e-09 1.7915194e-08 -2.9226965e-08 4.027671e-08 -379.48592 0 281587 -379.48592 -379.48592 -2.0882051e-09 -3.5095487e-09 -3.9324561e-10 -2.3618209e-09 -379.48592 0 Loop time of 1.91217 on 1 procs for 883 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.481819141 -379.485918259 -379.485918259 Force two-norm initial, final = 0.681392 5.95543e-12 Force max component initial, final = 0.64838 3.06871e-12 Final line search alpha, max atom move = 1 3.06871e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6284 | 1.6284 | 1.6284 | 0.0 | 85.16 Neigh | 0.099767 | 0.099767 | 0.099767 | 0.0 | 5.22 Comm | 0.046633 | 0.046633 | 0.046633 | 0.0 | 2.44 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.0011613 | 0.0011613 | 0.0011613 | 0.0 | 0.06 Other | | 0.136 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 115 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281587 -379.60235 -379.60235 -299.11915 35.833501 -114.65928 -818.53167 -379.60235 0 281600 -379.60587 -379.60587 -58.078056 -45.138271 -6.4227777 -122.67312 -379.60587 0 281700 -379.60706 -379.60706 -2.0101844 -4.1848787 -3.4667212 1.6210467 -379.60706 0 281800 -379.60708 -379.60708 -2.0306501 -0.90395049 -2.3303023 -2.8576975 -379.60708 0 281900 -379.60708 -379.60708 0.67696576 0.80482011 0.71061241 0.51546477 -379.60708 0 282000 -379.60708 -379.60708 -0.16372282 -0.25986285 -0.17029948 -0.061006144 -379.60708 0 282046 -379.60708 -379.60708 -0.00078262144 -0.0012099393 0.00030099658 -0.0014389216 -379.60708 0 Loop time of 1.02141 on 1 procs for 459 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.60234543 -379.607077767 -379.607077767 Force two-norm initial, final = 0.747281 3.15244e-06 Force max component initial, final = 0.715752 1.25829e-06 Final line search alpha, max atom move = 1 1.25829e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85151 | 0.85151 | 0.85151 | 0.0 | 83.37 Neigh | 0.072642 | 0.072642 | 0.072642 | 0.0 | 7.11 Comm | 0.025739 | 0.025739 | 0.025739 | 0.0 | 2.52 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.06 Other | | 0.07077 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 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 : 282046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282046 -379.74548 -379.74548 -201.85066 212.81866 -53.135415 -765.23522 -379.74548 0 282100 -379.74938 -379.74938 19.008988 22.470559 38.22418 -3.6677742 -379.74938 0 282200 -379.74948 -379.74948 -10.832769 -9.9599566 -1.6389625 -20.899387 -379.74948 0 282300 -379.74948 -379.74948 -2.6235288 -3.0970832 -0.2911224 -4.4823808 -379.74948 0 282400 -379.74948 -379.74948 0.18344449 0.20410824 0.19198605 0.15423918 -379.74948 0 282500 -379.74948 -379.74948 0.009224382 -0.0018637815 0.0044807766 0.025056151 -379.74948 0 282600 -379.74948 -379.74948 -0.0014203731 -0.0015341777 -0.00091676265 -0.0018101789 -379.74948 0 282700 -379.74948 -379.74948 0.00041616245 0.00033469193 0.00049763812 0.0004161573 -379.74948 0 282800 -379.74948 -379.74948 2.1746971e-06 -4.2738687e-05 1.7155198e-05 3.2107581e-05 -379.74948 0 282900 -379.74948 -379.74948 -1.020561e-08 -8.7638591e-09 -1.0048938e-08 -1.1804032e-08 -379.74948 0 282950 -379.74948 -379.74948 2.0231367e-08 2.5238021e-09 4.0979549e-08 1.7190751e-08 -379.74948 0 Loop time of 1.91985 on 1 procs for 904 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.745476625 -379.749481925 -379.749481925 Force two-norm initial, final = 0.721233 3.94859e-11 Force max component initial, final = 0.668834 3.58089e-11 Final line search alpha, max atom move = 1 3.58089e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6695 | 1.6695 | 1.6695 | 0.0 | 86.96 Neigh | 0.064116 | 0.064116 | 0.064116 | 0.0 | 3.34 Comm | 0.045806 | 0.045806 | 0.045806 | 0.0 | 2.39 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0011671 | 0.0011671 | 0.0011671 | 0.0 | 0.06 Other | | 0.139 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 282950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282950 -379.89833 -379.89833 -76.342271 402.72679 21.040251 -652.79385 -379.89833 0 283000 -379.90115 -379.90115 20.52005 50.891662 12.288769 -1.6202827 -379.90115 0 283100 -379.90123 -379.90123 -6.0168586 2.0315139 -7.5797733 -12.502316 -379.90123 0 283200 -379.90124 -379.90124 1.1131032 2.0324573 1.7746162 -0.46776381 -379.90124 0 283300 -379.90124 -379.90124 0.96970435 2.3917232 1.1277212 -0.61033137 -379.90124 0 283400 -379.90124 -379.90124 -0.17580369 -0.13968032 -0.33421361 -0.053517146 -379.90124 0 283500 -379.90124 -379.90124 -0.030437845 -0.037153714 -0.033246281 -0.02091354 -379.90124 0 283543 -379.90124 -379.90124 -0.00034273865 0.00038882971 -0.00039816768 -0.001018878 -379.90124 0 Loop time of 1.29992 on 1 procs for 593 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.898327761 -379.901236996 -379.901236996 Force two-norm initial, final = 0.692882 1.64765e-06 Force max component initial, final = 0.570383 8.90452e-07 Final line search alpha, max atom move = 1 8.90452e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1027 | 1.1027 | 1.1027 | 0.0 | 84.83 Neigh | 0.07286 | 0.07286 | 0.07286 | 0.0 | 5.61 Comm | 0.032005 | 0.032005 | 0.032005 | 0.0 | 2.46 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.06 Other | | 0.09146 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 283543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283543 -380.04842 -380.04842 15.962756 503.94187 88.812284 -544.86589 -380.04842 0 283600 -380.05034 -380.05034 46.316245 56.357501 67.512823 15.078413 -380.05034 0 283700 -380.05039 -380.05039 1.780044 5.7801391 2.1997236 -2.6397306 -380.05039 0 283800 -380.05039 -380.05039 0.42440459 0.74537507 -0.41372259 0.9415613 -380.05039 0 283900 -380.05039 -380.05039 0.0048049353 0.023281956 -0.024952416 0.016085266 -380.05039 0 284000 -380.05039 -380.05039 -0.00017036836 -0.00025768661 -0.00016528881 -8.8129667e-05 -380.05039 0 284100 -380.05039 -380.05039 -1.8654779e-06 -1.3799129e-06 -2.1902204e-06 -2.0263005e-06 -380.05039 0 284200 -380.05039 -380.05039 -5.8816063e-09 3.2968925e-08 4.2872625e-09 -5.4901007e-08 -380.05039 0 284295 -380.05039 -380.05039 1.5246661e-08 -1.374324e-08 2.4429991e-08 3.5053232e-08 -380.05039 0 Loop time of 1.62833 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 = -380.048422473 -380.050390111 -380.050390111 Force two-norm initial, final = 0.669985 3.93731e-11 Force max component initial, final = 0.476013 3.06323e-11 Final line search alpha, max atom move = 1 3.06323e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3939 | 1.3939 | 1.3939 | 0.0 | 85.60 Neigh | 0.076876 | 0.076876 | 0.076876 | 0.0 | 4.72 Comm | 0.039727 | 0.039727 | 0.039727 | 0.0 | 2.44 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 0.06 Other | | 0.1167 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 87 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 : 284295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284295 -380.18707 -380.18707 14.868425 423.21237 122.22435 -500.83144 -380.18707 0 284300 -380.18806 -380.18806 200.44279 95.257907 290.95884 215.11163 -380.18806 0 284400 -380.18843 -380.18843 -3.4796424 -3.9510454 14.657874 -21.145756 -380.18843 0 284500 -380.18844 -380.18844 -3.4327524 -4.7843489 -2.7100692 -2.8038391 -380.18844 0 284600 -380.18844 -380.18844 -2.250724 -1.1802245 -2.0652238 -3.5067236 -380.18844 0 284700 -380.18844 -380.18844 -0.39068348 -0.68379196 0.17740138 -0.66565986 -380.18844 0 284800 -380.18844 -380.18844 -0.36583916 -0.37791975 -0.49812802 -0.2214697 -380.18844 0 284900 -380.18844 -380.18844 -0.10711595 -0.18018482 -0.19869982 0.057536779 -380.18844 0 284974 -380.18844 -380.18844 -0.093329506 -0.084013563 -0.031244489 -0.16473047 -380.18844 0 Loop time of 1.39648 on 1 procs for 679 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 = -380.187073999 -380.188443102 -380.188443102 Force two-norm initial, final = 0.595684 0.000189701 Force max component initial, final = 0.437528 0.000143949 Final line search alpha, max atom move = 1 0.000143949 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1529 | 1.1529 | 1.1529 | 0.0 | 82.56 Neigh | 0.11397 | 0.11397 | 0.11397 | 0.0 | 8.16 Comm | 0.035609 | 0.035609 | 0.035609 | 0.0 | 2.55 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.06 Other | | 0.093 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 Neighbor list builds = 144 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284974 -380.3099 -380.3099 -32.603018 262.47972 154.09084 -514.37962 -380.3099 0 285000 -380.31089 -380.31089 6.9491125 3.9622966 -13.169849 30.05489 -380.31089 0 285100 -380.31097 -380.31097 -0.54438206 -0.72214642 -1.1145235 0.20352372 -380.31097 0 285200 -380.31097 -380.31097 0.16306841 0.85882638 0.52042631 -0.89004746 -380.31097 0 285300 -380.31097 -380.31097 -0.20844238 -0.32934188 -0.60628271 0.31029745 -380.31097 0 285400 -380.31097 -380.31097 0.00032454318 -0.0015301106 -0.0014209179 0.003924658 -380.31097 0 285500 -380.31097 -380.31097 0.0041397487 0.0059327424 -0.0022678615 0.0087543652 -380.31097 0 285600 -380.31097 -380.31097 1.0436314e-05 -2.7992686e-05 5.3261137e-06 5.3975514e-05 -380.31097 0 285700 -380.31097 -380.31097 -6.2334559e-08 -1.2191754e-08 -5.268894e-08 -1.2212298e-07 -380.31097 0 285786 -380.31097 -380.31097 -1.5840339e-09 -1.4830905e-09 1.7783418e-09 -5.047353e-09 -380.31097 0 Loop time of 1.54545 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 = -380.309895134 -380.310969994 -380.310969994 Force two-norm initial, final = 0.531803 7.4116e-12 Force max component initial, final = 0.449357 4.41045e-12 Final line search alpha, max atom move = 1 4.41045e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3532 | 1.3532 | 1.3532 | 0.0 | 87.56 Neigh | 0.045544 | 0.045544 | 0.045544 | 0.0 | 2.95 Comm | 0.036375 | 0.036375 | 0.036375 | 0.0 | 2.35 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.06 Other | | 0.1092 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 285786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285786 -380.414 -380.414 -64.70377 118.32552 209.5658 -522.00263 -380.414 0 285800 -380.41473 -380.41473 -11.660982 -11.266027 -17.583024 -6.1338948 -380.41473 0 285900 -380.41494 -380.41494 -0.50715134 0.83203843 -1.2572183 -1.0962742 -380.41494 0 286000 -380.41494 -380.41494 -0.6880567 0.12486976 0.24883817 -2.437878 -380.41494 0 286100 -380.41494 -380.41494 -0.027050497 -0.012558979 -0.043350304 -0.025242208 -380.41494 0 286200 -380.41494 -380.41494 0.00096829926 0.0011341848 0.00079206424 0.00097864872 -380.41494 0 286300 -380.41494 -380.41494 -1.8184933e-08 -2.2984262e-07 -2.4743366e-07 4.2272148e-07 -380.41494 0 286400 -380.41494 -380.41494 2.8352508e-09 5.5808794e-09 -9.8989243e-10 3.9147655e-09 -380.41494 0 286476 -380.41494 -380.41494 -1.0401443e-09 -3.4778911e-09 5.4304372e-09 -5.072979e-09 -380.41494 0 Loop time of 1.4076 on 1 procs for 690 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.413995822 -380.414939571 -380.414939571 Force two-norm initial, final = 0.509505 9.03322e-12 Force max component initial, final = 0.455997 4.74285e-12 Final line search alpha, max atom move = 1 4.74285e-12 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2242 | 1.2242 | 1.2242 | 0.0 | 86.97 Neigh | 0.048107 | 0.048107 | 0.048107 | 0.0 | 3.42 Comm | 0.033552 | 0.033552 | 0.033552 | 0.0 | 2.38 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.06 Other | | 0.1007 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 286476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286476 -380.49672 -380.49672 -76.013643 -23.402441 270.55473 -475.19322 -380.49672 0 286500 -380.49739 -380.49739 74.815034 -24.928678 113.98205 135.39173 -380.49739 0 286600 -380.4975 -380.4975 3.8746514 6.9640689 0.64202026 4.017865 -380.4975 0 286700 -380.4975 -380.4975 1.4531706 2.4575998 0.63854044 1.2633714 -380.4975 0 286800 -380.4975 -380.4975 -0.005556262 -0.043283647 -0.0068503956 0.033465257 -380.4975 0 286900 -380.4975 -380.4975 6.1160735e-05 0.00011722121 -0.00015353707 0.00021979807 -380.4975 0 287000 -380.4975 -380.4975 4.1660284e-08 -9.5013992e-08 1.9676755e-07 2.3227294e-08 -380.4975 0 287066 -380.4975 -380.4975 4.40669e-09 1.4483821e-08 5.771724e-09 -7.0354751e-09 -380.4975 0 Loop time of 1.15741 on 1 procs for 590 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.496716619 -380.497502605 -380.497502605 Force two-norm initial, final = 0.483972 2.67733e-11 Force max component initial, final = 0.415079 1.26505e-11 Final line search alpha, max atom move = 1 1.26505e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99945 | 0.99945 | 0.99945 | 0.0 | 86.35 Neigh | 0.049023 | 0.049023 | 0.049023 | 0.0 | 4.24 Comm | 0.027911 | 0.027911 | 0.027911 | 0.0 | 2.41 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.06 Other | | 0.08017 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36010 ave 36010 max 36010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36010 Ave neighs/atom = 310.431 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287066 -380.55571 -380.55571 -75.664901 -160.18018 316.56564 -383.38015 -380.55571 0 287100 -380.55622 -380.55622 -17.315882 -28.460958 -20.013536 -3.4731531 -380.55622 0 287200 -380.55625 -380.55625 -2.2090372 -0.59702493 -5.222016 -0.80807069 -380.55625 0 287300 -380.55626 -380.55626 4.7680319 5.3492263 6.2555422 2.6993272 -380.55626 0 287400 -380.55627 -380.55627 -0.0070830419 -0.010560723 0.001442081 -0.012130483 -380.55627 0 287500 -380.55627 -380.55627 -0.001135511 -0.0010546724 -0.0011176245 -0.001234236 -380.55627 0 287600 -380.55627 -380.55627 3.1224229e-05 -7.3571608e-06 5.8280974e-05 4.2748872e-05 -380.55627 0 287700 -380.55627 -380.55627 -2.9138532e-06 -2.5062745e-06 -3.1181874e-06 -3.1170976e-06 -380.55627 0 287796 -380.55627 -380.55627 5.084537e-09 4.4152804e-08 -1.7271966e-08 -1.1627227e-08 -380.55627 0 Loop time of 1.37116 on 1 procs for 730 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.55570608 -380.556265717 -380.556265717 Force two-norm initial, final = 0.460505 9.98141e-11 Force max component initial, final = 0.334856 3.85653e-11 Final line search alpha, max atom move = 1 3.85653e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2076 | 1.2076 | 1.2076 | 0.0 | 88.07 Neigh | 0.034151 | 0.034151 | 0.034151 | 0.0 | 2.49 Comm | 0.032044 | 0.032044 | 0.032044 | 0.0 | 2.34 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.07 Other | | 0.09632 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36018 ave 36018 max 36018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36018 Ave neighs/atom = 310.5 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 : 287796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287796 -380.58981 -380.58981 -87.932353 -312.36757 317.38406 -268.81355 -380.58981 0 287800 -380.58993 -380.58993 109.39124 37.375152 297.27438 -6.4757997 -380.58993 0 287900 -380.59016 -380.59016 -0.21935598 -0.034296278 0.79234225 -1.4161139 -380.59016 0 288000 -380.59016 -380.59016 -0.13337219 -0.018553041 -0.51335662 0.13179308 -380.59016 0 288100 -380.59016 -380.59016 -0.14737596 -0.018569528 -0.32390017 -0.099658195 -380.59016 0 288200 -380.59016 -380.59016 -0.078857741 -0.10128385 0.021331434 -0.1566208 -380.59016 0 288290 -380.59016 -380.59016 -0.0092492085 0.0087349952 -0.031534358 -0.0049482625 -380.59016 0 Loop time of 0.93197 on 1 procs for 494 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.589806037 -380.590156843 -380.590156843 Force two-norm initial, final = 0.456995 3.33517e-05 Force max component initial, final = 0.277194 2.75315e-05 Final line search alpha, max atom move = 1 2.75315e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81837 | 0.81837 | 0.81837 | 0.0 | 87.81 Neigh | 0.026353 | 0.026353 | 0.026353 | 0.0 | 2.83 Comm | 0.021633 | 0.021633 | 0.021633 | 0.0 | 2.32 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.06 Other | | 0.06495 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36050 ave 36050 max 36050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36050 Ave neighs/atom = 310.776 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 : 288290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288290 -380.59961 -380.59961 -117.04889 -453.38588 260.27258 -158.03336 -380.59961 0 288300 -380.59979 -380.59979 4.055326 -5.7839197 -19.234031 37.183929 -380.59979 0 288400 -380.59983 -380.59983 -3.2735474 -2.975933 -4.0157547 -2.8289545 -380.59983 0 288500 -380.59983 -380.59983 -2.6812269 -2.8863722 -3.0830572 -2.0742514 -380.59983 0 288600 -380.59984 -380.59984 -1.5444766 -1.5107798 -1.6219752 -1.5006749 -380.59984 0 288700 -380.59984 -380.59984 0.93378413 -0.55860873 0.82173037 2.5382307 -380.59984 0 288800 -380.59984 -380.59984 0.093186021 -0.035725634 0.14065775 0.17462595 -380.59984 0 288879 -380.59984 -380.59984 -0.01085108 0.0030499293 -0.024720201 -0.010882969 -380.59984 0 Loop time of 1.15207 on 1 procs for 589 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.599609148 -380.599836954 -380.599836954 Force two-norm initial, final = 0.478704 2.40804e-05 Force max component initial, final = 0.395944 2.15807e-05 Final line search alpha, max atom move = 1 2.15807e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0192 | 1.0192 | 1.0192 | 0.0 | 88.46 Neigh | 0.022915 | 0.022915 | 0.022915 | 0.0 | 1.99 Comm | 0.026707 | 0.026707 | 0.026707 | 0.0 | 2.32 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.06 Other | | 0.08244 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5920 ave 5920 max 5920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36066 ave 36066 max 36066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36066 Ave neighs/atom = 310.914 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288879 -380.58638 -380.58638 -102.6626 -492.38722 219.03754 -34.638108 -380.58638 0 288900 -380.58652 -380.58652 -2.2748927 -4.3764837 -0.28588497 -2.1623095 -380.58652 0 289000 -380.58652 -380.58652 -1.1665395 -0.48845982 0.13522296 -3.1463815 -380.58652 0 289100 -380.58652 -380.58652 1.381858 1.9214848 1.6055321 0.61855703 -380.58652 0 289200 -380.58652 -380.58652 -0.35540703 -0.61666575 -0.58473857 0.13518322 -380.58652 0 289300 -380.58652 -380.58652 -0.20571115 -0.15685711 -0.19305127 -0.26722509 -380.58652 0 289400 -380.58652 -380.58652 -0.0004755246 0.0026235349 -0.0043917788 0.00034167011 -380.58652 0 289500 -380.58652 -380.58652 -1.5004512e-06 -6.6822009e-06 -2.3624214e-06 4.5432685e-06 -380.58652 0 289600 -380.58652 -380.58652 -4.7840215e-08 -6.4355544e-08 -2.6074729e-08 -5.3090373e-08 -380.58652 0 289700 -380.58652 -380.58652 1.2366709e-08 1.6303365e-08 -2.8037485e-09 2.3600512e-08 -380.58652 0 289727 -380.58652 -380.58652 2.8616854e-10 -2.4169915e-10 -3.7254812e-11 1.1374596e-09 -380.58652 0 Loop time of 1.59865 on 1 procs for 848 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.586381716 -380.586523613 -380.586523613 Force two-norm initial, final = 0.472497 1.93585e-12 Force max component initial, final = 0.429966 9.93173e-13 Final line search alpha, max atom move = 1 9.93173e-13 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4382 | 1.4382 | 1.4382 | 0.0 | 89.96 Neigh | 0.007879 | 0.007879 | 0.007879 | 0.0 | 0.49 Comm | 0.035803 | 0.035803 | 0.035803 | 0.0 | 2.24 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.06 Other | | 0.1156 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36062 ave 36062 max 36062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36062 Ave neighs/atom = 310.879 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 : 289727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289727 -380.53119 -380.53119 201.72131 159.55354 -0.090532853 445.70093 -380.53119 0 289800 -380.53179 -380.53179 1.7748157 -16.49257 -4.115906 25.932923 -380.53179 0 289900 -380.5318 -380.5318 0.19815984 -0.12969528 -0.20904204 0.93321682 -380.5318 0 290000 -380.5318 -380.5318 -0.77144269 -1.1716167 0.80962828 -1.9523396 -380.5318 0 290100 -380.5318 -380.5318 -0.052033673 -0.35401051 -0.51361845 0.71152794 -380.5318 0 290200 -380.5318 -380.5318 -0.0088516678 0.001810984 -0.012321443 -0.016044544 -380.5318 0 290241 -380.5318 -380.5318 0.018408599 0.015572366 0.024554727 0.015098705 -380.5318 0 Loop time of 1.03287 on 1 procs for 514 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 = -380.531190199 -380.53180155 -380.53180155 Force two-norm initial, final = 0.420583 3.21326e-05 Force max component initial, final = 0.38917 2.1445e-05 Final line search alpha, max atom move = 1 2.1445e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88507 | 0.88507 | 0.88507 | 0.0 | 85.69 Neigh | 0.050657 | 0.050657 | 0.050657 | 0.0 | 4.90 Comm | 0.024987 | 0.024987 | 0.024987 | 0.0 | 2.42 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.06 Other | | 0.07144 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36026 ave 36026 max 36026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36026 Ave neighs/atom = 310.569 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290241 -380.48825 -380.48825 -34.512029 -427.57868 195.85607 128.18652 -380.48825 0 290300 -380.48836 -380.48836 -4.9527208 5.3333576 -7.0259242 -13.165596 -380.48836 0 290400 -380.48836 -380.48836 2.6791824 1.9256542 1.6829881 4.4289048 -380.48836 0 290500 -380.48836 -380.48836 -0.17681347 0.43440459 -0.089843429 -0.87500157 -380.48836 0 290600 -380.48836 -380.48836 -0.085640404 -0.20051286 -0.067930619 0.011522266 -380.48836 0 290700 -380.48836 -380.48836 0.0020079931 -0.029096253 0.043063211 -0.0079429784 -380.48836 0 290791 -380.48836 -380.48836 -0.00012503071 -4.4152461e-05 -8.6247471e-05 -0.00024469219 -380.48836 0 Loop time of 1.08369 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 = -380.488250863 -380.488361988 -380.488361988 Force two-norm initial, final = 0.426046 2.74033e-07 Force max component initial, final = 0.373397 2.13662e-07 Final line search alpha, max atom move = 1 2.13662e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97019 | 0.97019 | 0.97019 | 0.0 | 89.53 Neigh | 0.0097027 | 0.0097027 | 0.0097027 | 0.0 | 0.90 Comm | 0.024597 | 0.024597 | 0.024597 | 0.0 | 2.27 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.07 Other | | 0.07836 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 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 : 290791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290791 -380.42624 -380.42624 48.223125 -341.58459 182.46185 303.79212 -380.42624 0 290800 -380.42644 -380.42644 47.801971 69.997312 -47.153781 120.56238 -380.42644 0 290900 -380.4265 -380.4265 -0.67076733 -2.0908179 -0.14068062 0.21919655 -380.4265 0 291000 -380.42651 -380.42651 0.10615264 0.5431389 -0.023099997 -0.201581 -380.42651 0 291100 -380.42651 -380.42651 0.2102131 0.22363954 0.18568696 0.22131279 -380.42651 0 291200 -380.42651 -380.42651 -0.29849032 -0.2499823 -0.16008955 -0.4853991 -380.42651 0 291300 -380.42651 -380.42651 -0.0034053338 -0.0027266347 -0.011769991 0.0042806238 -380.42651 0 291400 -380.42651 -380.42651 -0.00064860171 -0.0024470229 -0.00058138093 0.0010825987 -380.42651 0 291500 -380.42651 -380.42651 -0.0023336835 -0.0016899446 -0.0029363996 -0.0023747063 -380.42651 0 291599 -380.42651 -380.42651 -4.269811e-06 -6.9183347e-06 -1.3205775e-06 -4.5705209e-06 -380.42651 0 Loop time of 2.47456 on 1 procs for 808 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 = -380.426236685 -380.426505106 -380.426505106 Force two-norm initial, final = 0.431779 7.40005e-09 Force max component initial, final = 0.298292 6.04325e-09 Final line search alpha, max atom move = 1 6.04325e-09 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2172 | 2.2172 | 2.2172 | 0.0 | 89.60 Neigh | 0.021954 | 0.021954 | 0.021954 | 0.0 | 0.89 Comm | 0.042794 | 0.042794 | 0.042794 | 0.0 | 1.73 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0010445 | 0.0010445 | 0.0010445 | 0.0 | 0.04 Other | | 0.1913 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35982 ave 35982 max 35982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35982 Ave neighs/atom = 310.19 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 : 291599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291599 -380.35152 -380.35152 118.81383 -293.74737 163.44805 486.74081 -380.35152 0 291600 -380.3516 -380.3516 -175.11779 -244.70369 -116.83101 -163.81867 -380.3516 0 291700 -380.35227 -380.35227 -5.8533613 -6.1733105 -6.4000881 -4.9866853 -380.35227 0 291800 -380.35227 -380.35227 -4.5907816 -8.1211256 -2.9459616 -2.7052576 -380.35227 0 291900 -380.35227 -380.35227 -3.4777041 -6.2341519 -3.6695338 -0.52942667 -380.35227 0 292000 -380.35227 -380.35227 -0.22090938 -0.25204232 -0.16454833 -0.24613749 -380.35227 0 292100 -380.35227 -380.35227 -0.00026697306 -0.00050558502 -0.00013985942 -0.00015547474 -380.35227 0 292200 -380.35227 -380.35227 -0.00010497567 -0.0001988045 -6.2656025e-05 -5.346649e-05 -380.35227 0 292300 -380.35227 -380.35227 -8.8638811e-07 -1.5824115e-06 -6.2873719e-07 -4.4801566e-07 -380.35227 0 292378 -380.35227 -380.35227 -8.5392843e-09 -1.8612356e-08 -9.5573993e-09 2.5519028e-09 -380.35227 0 Loop time of 1.94898 on 1 procs for 779 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 = -380.351519443 -380.352273544 -380.352273544 Force two-norm initial, final = 0.523437 2.59857e-11 Force max component initial, final = 0.425063 1.62589e-11 Final line search alpha, max atom move = 1 1.62589e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7075 | 1.7075 | 1.7075 | 0.0 | 87.61 Neigh | 0.037664 | 0.037664 | 0.037664 | 0.0 | 1.93 Comm | 0.054312 | 0.054312 | 0.054312 | 0.0 | 2.79 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0010307 | 0.0010307 | 0.0010307 | 0.0 | 0.05 Other | | 0.1483 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 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 : 292378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292378 -380.27293 -380.27293 168.2731 -237.90835 149.74686 592.98078 -380.27293 0 292400 -380.27408 -380.27408 9.8484402 72.311464 28.567089 -71.333232 -380.27408 0 292500 -380.27419 -380.27419 -1.2029311 -0.9182326 -1.2254111 -1.4651496 -380.27419 0 292600 -380.27419 -380.27419 -0.41258176 1.0178447 -1.0659987 -1.1895913 -380.27419 0 292700 -380.27419 -380.27419 0.050854487 -0.056642796 0.089263013 0.11994324 -380.27419 0 292800 -380.27419 -380.27419 0.00015721234 -0.0013524643 0.0013915147 0.00043258655 -380.27419 0 292900 -380.27419 -380.27419 3.0669598e-08 3.7866881e-07 -5.7009386e-07 2.8343385e-07 -380.27419 0 293000 -380.27419 -380.27419 7.7586932e-09 3.3347576e-08 -1.2145153e-08 2.0736562e-09 -380.27419 0 Loop time of 1.80956 on 1 procs for 622 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 = -380.272928742 -380.274190097 -380.274190097 Force two-norm initial, final = 0.584571 3.14462e-11 Force max component initial, final = 0.51788 2.91329e-11 Final line search alpha, max atom move = 1 2.91329e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5158 | 1.5158 | 1.5158 | 0.0 | 83.77 Neigh | 0.10046 | 0.10046 | 0.10046 | 0.0 | 5.55 Comm | 0.031055 | 0.031055 | 0.031055 | 0.0 | 1.72 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.04 Other | | 0.1613 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 293000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293000 -380.20026 -380.20026 169.9314 -202.38168 140.45354 571.72234 -380.20026 0 293100 -380.20152 -380.20152 3.0796258 9.8984193 -1.918109 1.2585672 -380.20152 0 293200 -380.20153 -380.20153 -4.444168 -3.4555895 -9.1848272 -0.69208731 -380.20153 0 293300 -380.20153 -380.20153 -3.8203368 -4.8220637 -5.2456041 -1.3933426 -380.20153 0 293400 -380.20153 -380.20153 0.15396501 0.17224607 -0.049253292 0.33890223 -380.20153 0 293500 -380.20153 -380.20153 0.028100122 -0.068700694 0.017638128 0.13536293 -380.20153 0 293600 -380.20153 -380.20153 -0.027117335 -0.02859741 -0.054370634 0.001616038 -380.20153 0 293700 -380.20153 -380.20153 -0.00013966968 0.00026772739 -0.00030925804 -0.00037747841 -380.20153 0 293800 -380.20153 -380.20153 4.0067687e-06 1.1543347e-05 -4.666507e-06 5.1434664e-06 -380.20153 0 293880 -380.20153 -380.20153 1.4819273e-08 9.2272011e-09 2.7889695e-08 7.3409231e-09 -380.20153 0 Loop time of 3.21899 on 1 procs for 880 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.200258998 -380.201531846 -380.201531846 Force two-norm initial, final = 0.556254 2.68854e-11 Force max component initial, final = 0.499373 2.43631e-11 Final line search alpha, max atom move = 1 2.43631e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8477 | 2.8477 | 2.8477 | 0.0 | 88.47 Neigh | 0.089037 | 0.089037 | 0.089037 | 0.0 | 2.77 Comm | 0.072853 | 0.072853 | 0.072853 | 0.0 | 2.26 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.001039 | 0.001039 | 0.001039 | 0.0 | 0.03 Other | | 0.2082 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 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 : 293880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293880 -380.13932 -380.13932 63.20414 -325.58082 107.57857 407.61467 -380.13932 0 293900 -380.13994 -380.13994 33.871818 -9.0551007 55.213058 55.457496 -380.13994 0 294000 -380.14002 -380.14002 0.27766379 -5.2071709 -1.0815085 7.1216708 -380.14002 0 294100 -380.14003 -380.14003 1.710084 3.1611189 0.70015344 1.2689797 -380.14003 0 294200 -380.14003 -380.14003 -0.45517685 -0.44613762 -1.7552564 0.83586344 -380.14003 0 294300 -380.14003 -380.14003 -0.1442857 0.27068258 -0.60071258 -0.10282709 -380.14003 0 294346 -380.14003 -380.14003 -0.04429819 -0.12492321 0.02965225 -0.03762361 -380.14003 0 Loop time of 1.57005 on 1 procs for 466 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.139319135 -380.140029375 -380.140029375 Force two-norm initial, final = 0.473263 0.000118384 Force max component initial, final = 0.356078 0.000109156 Final line search alpha, max atom move = 1 0.000109156 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3226 | 1.3226 | 1.3226 | 0.0 | 84.24 Neigh | 0.08806 | 0.08806 | 0.08806 | 0.0 | 5.61 Comm | 0.032224 | 0.032224 | 0.032224 | 0.0 | 2.05 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.03 Other | | 0.1265 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 294346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294346 -380.09298 -380.09298 -21.253318 -342.44642 59.26132 219.42515 -380.09298 0 294400 -380.0932 -380.0932 -19.599372 -23.394329 -25.388256 -10.015532 -380.0932 0 294500 -380.09322 -380.09322 2.5303804 1.0802141 4.0441217 2.4668054 -380.09322 0 294600 -380.09322 -380.09322 0.28269269 -0.47640754 0.53567919 0.78880642 -380.09322 0 294700 -380.09323 -380.09323 -0.042852509 -0.046821668 -0.051289836 -0.030446024 -380.09323 0 294800 -380.09323 -380.09323 0.00057713842 0.0021751103 0.001886177 -0.002329872 -380.09323 0 294900 -380.09323 -380.09323 1.1370091e-07 -3.8360721e-07 5.192241e-07 2.0548585e-07 -380.09323 0 295000 -380.09323 -380.09323 1.6501945e-09 -8.4088766e-09 1.1530965e-08 1.8284949e-09 -380.09323 0 295032 -380.09323 -380.09323 1.2939145e-08 1.8138752e-08 4.9228809e-09 1.5755802e-08 -380.09323 0 Loop time of 2.21416 on 1 procs for 686 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.092975343 -380.093225004 -380.093225004 Force two-norm initial, final = 0.362465 2.27491e-11 Force max component initial, final = 0.299164 1.58491e-11 Final line search alpha, max atom move = 1 1.58491e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9484 | 1.9484 | 1.9484 | 0.0 | 88.00 Neigh | 0.055684 | 0.055684 | 0.055684 | 0.0 | 2.51 Comm | 0.040878 | 0.040878 | 0.040878 | 0.0 | 1.85 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.04 Other | | 0.1682 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 295032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295032 -380.06589 -380.06589 -41.792682 -199.3346 8.7492151 65.207337 -380.06589 0 295100 -380.06593 -380.06593 -1.1988683 -0.46123113 0.93309977 -4.0684736 -380.06593 0 295200 -380.06593 -380.06593 -1.0055423 -1.4998115 -0.96434045 -0.55247498 -380.06593 0 295300 -380.06593 -380.06593 -0.26698197 -0.54436685 -0.0053438291 -0.25123524 -380.06593 0 295400 -380.06593 -380.06593 0.51097307 -0.43330688 -0.18528631 2.1515124 -380.06593 0 295500 -380.06593 -380.06593 -0.0026374268 -0.0039575881 -0.0033280759 -0.00062661647 -380.06593 0 295600 -380.06593 -380.06593 -0.00075119526 -0.00044106846 -0.00057561391 -0.0012369034 -380.06593 0 295700 -380.06593 -380.06593 4.3725208e-05 -0.00043638047 -1.8213908e-05 0.00058577 -380.06593 0 295800 -380.06593 -380.06593 -1.6718812e-09 1.4901299e-07 1.2031706e-07 -2.743457e-07 -380.06593 0 295900 -380.06593 -380.06593 -4.6182221e-09 -4.4567757e-09 -6.2236952e-09 -3.1741952e-09 -380.06593 0 295962 -380.06593 -380.06593 -1.0704366e-09 2.3342556e-10 -2.0485261e-09 -1.3962092e-09 -380.06593 0 Loop time of 2.06782 on 1 procs for 930 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 = -380.065892681 -380.06593312 -380.06593312 Force two-norm initial, final = 0.184338 2.39174e-12 Force max component initial, final = 0.174139 1.78949e-12 Final line search alpha, max atom move = 1 1.78949e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.856 | 1.856 | 1.856 | 0.0 | 89.76 Neigh | 0.0056818 | 0.0056818 | 0.0056818 | 0.0 | 0.27 Comm | 0.035991 | 0.035991 | 0.035991 | 0.0 | 1.74 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 0.05 Other | | 0.1689 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 295962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295962 -380.06163 -380.06163 -34.608346 0.85347216 -38.209809 -66.468703 -380.06163 0 296000 -380.06165 -380.06165 0.77265771 2.1903105 -6.0390306 6.1666933 -380.06165 0 296100 -380.06165 -380.06165 -0.65421022 1.4485345 -3.1119127 -0.29925244 -380.06165 0 296200 -380.06165 -380.06165 1.2367352 0.56665885 1.8857337 1.257813 -380.06165 0 296300 -380.06165 -380.06165 -0.20817755 -0.65250872 0.19917291 -0.17119683 -380.06165 0 296400 -380.06165 -380.06165 0.059795893 0.057218089 0.063466232 0.058703359 -380.06165 0 296500 -380.06165 -380.06165 -0.0064190169 -8.3699997e-05 -0.033968795 0.014795444 -380.06165 0 296600 -380.06165 -380.06165 -0.0005070911 -0.00030712713 -0.00050550852 -0.00070863764 -380.06165 0 296700 -380.06165 -380.06165 1.9309676e-06 -3.3399677e-05 2.6597671e-05 1.2594908e-05 -380.06165 0 296800 -380.06165 -380.06165 -1.4840393e-09 -1.1894659e-08 4.5473923e-09 2.8951482e-09 -380.06165 0 296888 -380.06165 -380.06165 -3.8797798e-09 -3.3976634e-09 -5.4792181e-09 -2.7624578e-09 -380.06165 0 Loop time of 1.78831 on 1 procs for 926 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 = -380.061625731 -380.061654083 -380.061654083 Force two-norm initial, final = 0.0690097 6.72658e-12 Force max component initial, final = 0.0580655 4.7864e-12 Final line search alpha, max atom move = 1 4.7864e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6224 | 1.6224 | 1.6224 | 0.0 | 90.72 Neigh | 0.0066686 | 0.0066686 | 0.0066686 | 0.0 | 0.37 Comm | 0.036145 | 0.036145 | 0.036145 | 0.0 | 2.02 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.0010157 | 0.0010157 | 0.0010157 | 0.0 | 0.06 Other | | 0.1219 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 296888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296888 -380.08049 -380.08049 -34.275028 175.78778 -83.745617 -194.86725 -380.08049 0 296900 -380.08066 -380.08066 0.4458973 0.091366078 12.858879 -11.612553 -380.08066 0 297000 -380.0807 -380.0807 0.89493643 0.35387876 -1.4108173 3.7417479 -380.0807 0 297100 -380.0807 -380.0807 0.25607161 -0.7504269 1.2853411 0.23330063 -380.0807 0 297200 -380.0807 -380.0807 0.39431966 0.85298944 0.28103436 0.048935194 -380.0807 0 297300 -380.0807 -380.0807 -0.028444875 0.0055155443 0.092558719 -0.18340889 -380.0807 0 297400 -380.0807 -380.0807 0.00013797542 -0.00092527737 0.00025602304 0.0010831806 -380.0807 0 297500 -380.0807 -380.0807 1.5369438e-06 1.3784297e-05 1.8137187e-06 -1.0987184e-05 -380.0807 0 297600 -380.0807 -380.0807 8.2572033e-09 4.8287e-07 -4.1871152e-07 -3.9386867e-08 -380.0807 0 297700 -380.0807 -380.0807 7.4013928e-08 7.8358925e-08 8.4323226e-08 5.9359633e-08 -380.0807 0 297759 -380.0807 -380.0807 6.7458894e-10 -2.0067853e-09 4.44763e-09 -4.1707788e-10 -380.0807 0 Loop time of 2.03138 on 1 procs for 871 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 = -380.080494509 -380.080701658 -380.080701658 Force two-norm initial, final = 0.244736 6.41087e-12 Force max component initial, final = 0.170226 3.8852e-12 Final line search alpha, max atom move = 1 3.8852e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8258 | 1.8258 | 1.8258 | 0.0 | 89.88 Neigh | 0.031625 | 0.031625 | 0.031625 | 0.0 | 1.56 Comm | 0.035542 | 0.035542 | 0.035542 | 0.0 | 1.75 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.05 Other | | 0.1372 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 297759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297759 -380.12035 -380.12035 -77.810102 225.43718 -124.23274 -334.63475 -380.12035 0 297800 -380.12092 -380.12092 -6.2324166 7.3820203 -17.474098 -8.6051724 -380.12092 0 297900 -380.12096 -380.12096 -0.76035288 -2.0213959 6.6888329 -6.9484957 -380.12096 0 298000 -380.12096 -380.12096 -0.37986235 4.5156314 -2.4377612 -3.2174572 -380.12096 0 298100 -380.12096 -380.12096 0.11291179 0.47903294 0.15163064 -0.29192822 -380.12096 0 298200 -380.12096 -380.12096 0.10814493 -0.20650516 0.54322926 -0.0122893 -380.12096 0 298300 -380.12096 -380.12096 0.0084140942 0.0078072462 0.0050051854 0.012429851 -380.12096 0 298400 -380.12096 -380.12096 0.001487958 -0.0054218791 0.0088280852 0.0010576678 -380.12096 0 298500 -380.12096 -380.12096 0.0045989226 0.0041101496 0.0036415003 0.0060451178 -380.12096 0 298600 -380.12096 -380.12096 8.8841127e-05 8.8624793e-05 7.8300573e-05 9.9598015e-05 -380.12096 0 298700 -380.12096 -380.12096 3.8152119e-07 -4.1487874e-07 9.0478616e-07 6.5465614e-07 -380.12096 0 298800 -380.12096 -380.12096 1.7894545e-08 2.8526699e-08 2.38432e-08 1.313734e-09 -380.12096 0 298803 -380.12096 -380.12096 3.0493904e-08 -7.2276294e-09 8.6954823e-08 1.1754517e-08 -380.12096 0 Loop time of 3.27139 on 1 procs for 1044 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 = -380.120348926 -380.120962641 -380.120962641 Force two-norm initial, final = 0.376636 8.12218e-11 Force max component initial, final = 0.292307 7.59515e-11 Final line search alpha, max atom move = 1 7.59515e-11 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8479 | 2.8479 | 2.8479 | 0.0 | 87.05 Neigh | 0.072436 | 0.072436 | 0.072436 | 0.0 | 2.21 Comm | 0.087582 | 0.087582 | 0.087582 | 0.0 | 2.68 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.01 Modify | 0.00122 | 0.00122 | 0.00122 | 0.0 | 0.04 Other | | 0.262 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 298803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298803 -380.17902 -380.17902 -158.67132 146.72553 -154.28328 -468.45622 -380.17902 0 298900 -380.18018 -380.18018 -42.433533 -53.616017 -37.584774 -36.099807 -380.18018 0 299000 -380.18019 -380.18019 0.067424623 -0.002125045 -0.028299528 0.23269844 -380.18019 0 299100 -380.18019 -380.18019 -0.08326479 -0.066537551 -0.0079614633 -0.17529535 -380.18019 0 299200 -380.18019 -380.18019 -0.0019559336 0.010850427 -0.0044300381 -0.01228819 -380.18019 0 299300 -380.18019 -380.18019 -0.0048757629 0.010672539 0.011946874 -0.037246702 -380.18019 0 299336 -380.18019 -380.18019 -0.0009775943 -0.0012620519 -0.0012104209 -0.00046031012 -380.18019 0 Loop time of 1.41918 on 1 procs for 533 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.179016086 -380.180189469 -380.180189469 Force two-norm initial, final = 0.461968 2.01775e-06 Force max component initial, final = 0.409162 1.102e-06 Final line search alpha, max atom move = 1 1.102e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2061 | 1.2061 | 1.2061 | 0.0 | 84.98 Neigh | 0.10697 | 0.10697 | 0.10697 | 0.0 | 7.54 Comm | 0.023556 | 0.023556 | 0.023556 | 0.0 | 1.66 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.04 Other | | 0.08185 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 299336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299336 -380.2518 -380.2518 -142.59586 220.96971 -168.57799 -480.1793 -380.2518 0 299400 -380.25293 -380.25293 -34.289761 -47.550804 -25.938415 -29.380062 -380.25293 0 299500 -380.25297 -380.25297 6.8781515 0.57696117 5.0858578 14.971635 -380.25297 0 299600 -380.25298 -380.25298 -2.871568 -1.067486 -1.7367461 -5.8104721 -380.25298 0 299700 -380.25298 -380.25298 0.16868212 0.11523287 0.076310586 0.3145029 -380.25298 0 299800 -380.25298 -380.25298 0.051398357 0.14544218 -0.034335312 0.043088203 -380.25298 0 299900 -380.25298 -380.25298 0.0046768077 -0.0035654177 0.016201528 0.0013943131 -380.25298 0 300000 -380.25298 -380.25298 0.00040933173 0.0002471058 0.00075407289 0.00022681648 -380.25298 0 300100 -380.25298 -380.25298 1.1820315e-07 2.433863e-06 -3.4056438e-06 1.3263903e-06 -380.25298 0 300126 -380.25298 -380.25298 -2.1057214e-08 -5.574446e-09 -2.9278325e-08 -2.831887e-08 -380.25298 0 Loop time of 2.60458 on 1 procs for 790 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 = -380.251801645 -380.252976517 -380.252976517 Force two-norm initial, final = 0.496287 1.68754e-10 Force max component initial, final = 0.419329 4.53716e-11 Final line search alpha, max atom move = 1 4.53716e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1953 | 2.1953 | 2.1953 | 0.0 | 84.29 Neigh | 0.11691 | 0.11691 | 0.11691 | 0.0 | 4.49 Comm | 0.038601 | 0.038601 | 0.038601 | 0.0 | 1.48 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.03 Other | | 0.2526 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 167 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300126 -380.32813 -380.32813 -65.728614 347.57647 -187.19046 -357.57185 -380.32813 0 300200 -380.32875 -380.32875 36.548092 22.675845 15.870788 71.097642 -380.32875 0 300300 -380.32876 -380.32876 0.65546862 3.0049185 -1.7780846 0.73957197 -380.32876 0 300400 -380.32876 -380.32876 -3.2889268 -6.0682181 -2.0731686 -1.7253937 -380.32876 0 300500 -380.32877 -380.32877 1.5837193 0.69842703 0.15735918 3.8953718 -380.32877 0 300600 -380.32877 -380.32877 0.019530203 0.041067794 0.11322032 -0.095697501 -380.32877 0 300700 -380.32877 -380.32877 -3.516149e-05 -0.00019553408 -0.00062472101 0.00071477063 -380.32877 0 300788 -380.32877 -380.32877 7.1255611e-05 6.7169955e-05 7.1798955e-05 7.4797924e-05 -380.32877 0 Loop time of 1.52771 on 1 procs for 662 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 = -380.32813218 -380.328765537 -380.328765537 Force two-norm initial, final = 0.471488 1.27862e-07 Force max component initial, final = 0.312211 6.53179e-08 Final line search alpha, max atom move = 1 6.53179e-08 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3485 | 1.3485 | 1.3485 | 0.0 | 88.27 Neigh | 0.046936 | 0.046936 | 0.046936 | 0.0 | 3.07 Comm | 0.027241 | 0.027241 | 0.027241 | 0.0 | 1.78 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.05 Other | | 0.1042 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 65 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300788 -380.3966 -380.3966 19.110457 433.2857 -212.93541 -163.01892 -380.3966 0 300800 -380.39675 -380.39675 17.915432 1.2810993 36.589626 15.875572 -380.39675 0 300900 -380.39678 -380.39678 -0.56427195 -1.7934364 -0.27211373 0.37273429 -380.39678 0 301000 -380.39678 -380.39678 0.039253887 0.23020569 -0.073548443 -0.038895584 -380.39678 0 301100 -380.39678 -380.39678 0.00049040838 0.00024662242 0.00033757938 0.00088702333 -380.39678 0 301200 -380.39678 -380.39678 4.6237531e-07 1.196116e-06 6.0624225e-07 -4.1523233e-07 -380.39678 0 301300 -380.39678 -380.39678 -1.5430306e-08 -3.774527e-08 -2.6344448e-08 1.7798798e-08 -380.39678 0 301370 -380.39678 -380.39678 2.6954427e-09 3.6142464e-09 1.1965993e-09 3.2754824e-09 -380.39678 0 Loop time of 1.95695 on 1 procs for 582 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 = -380.396598462 -380.396782239 -380.396782239 Force two-norm initial, final = 0.44601 4.99981e-12 Force max component initial, final = 0.378292 3.15455e-12 Final line search alpha, max atom move = 1 3.15455e-12 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7534 | 1.7534 | 1.7534 | 0.0 | 89.60 Neigh | 0.035181 | 0.035181 | 0.035181 | 0.0 | 1.80 Comm | 0.053788 | 0.053788 | 0.053788 | 0.0 | 2.75 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.04 Other | | 0.1138 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 46 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301370 -380.44858 -380.44858 104.34078 531.13199 -225.0499 6.9402581 -380.44858 0 301400 -380.4487 -380.4487 5.4740054 1.3399289 0.64052243 14.441565 -380.4487 0 301500 -380.4487 -380.4487 2.3634245 2.4820654 0.86967926 3.7385288 -380.4487 0 301600 -380.4487 -380.4487 0.28064528 -0.78881615 1.2046148 0.42613713 -380.4487 0 301670 -380.4487 -380.4487 -0.090645253 -0.014510159 -0.16605905 -0.091366546 -380.4487 0 Loop time of 0.783316 on 1 procs for 300 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.448575248 -380.448697579 -380.448697579 Force two-norm initial, final = 0.503931 0.000169735 Force max component initial, final = 0.463721 0.000145028 Final line search alpha, max atom move = 1 0.000145028 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70473 | 0.70473 | 0.70473 | 0.0 | 89.97 Neigh | 0.0079148 | 0.0079148 | 0.0079148 | 0.0 | 1.01 Comm | 0.012978 | 0.012978 | 0.012978 | 0.0 | 1.66 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.05 Other | | 0.05722 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 301670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301670 -380.4795 -380.4795 145.65767 559.1664 -246.31886 124.12546 -380.4795 0 301700 -380.47969 -380.47969 2.1494436 -14.101237 -0.23510374 20.784671 -380.47969 0 301800 -380.4797 -380.4797 -0.084304204 -0.57510572 -0.81146039 1.1336535 -380.4797 0 301900 -380.4797 -380.4797 0.08892782 -0.57854234 0.10342484 0.74190096 -380.4797 0 302000 -380.4797 -380.4797 0.11689374 0.00051385232 -0.019959259 0.37012663 -380.4797 0 302100 -380.4797 -380.4797 0.0008286386 0.0017863842 -0.0077414389 0.0084409705 -380.4797 0 302200 -380.4797 -380.4797 -0.0069322645 -0.0077743973 -0.010635257 -0.0023871386 -380.4797 0 302221 -380.4797 -380.4797 -0.00011979653 0.00021083398 0.00089119082 -0.0014614144 -380.4797 0 Loop time of 1.82437 on 1 procs for 551 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.479498054 -380.479697817 -380.479697817 Force two-norm initial, final = 0.545391 4.50829e-06 Force max component initial, final = 0.488232 1.27613e-06 Final line search alpha, max atom move = 1 1.27613e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6517 | 1.6517 | 1.6517 | 0.0 | 90.53 Neigh | 0.060711 | 0.060711 | 0.060711 | 0.0 | 3.33 Comm | 0.033922 | 0.033922 | 0.033922 | 0.0 | 1.86 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.04 Other | | 0.07724 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 302221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302221 -380.48723 -380.48723 119.54359 471.99869 -296.5804 183.21247 -380.48723 0 302300 -380.48746 -380.48746 -4.040776 -13.634616 -8.8747694 10.387057 -380.48746 0 302400 -380.48747 -380.48747 -4.0595165 -4.0695279 -2.7735514 -5.33547 -380.48747 0 302500 -380.48747 -380.48747 0.9244854 0.0016497531 0.60761732 2.1641891 -380.48747 0 302600 -380.48747 -380.48747 -0.0028733145 0.16205299 -0.2678297 0.097156771 -380.48747 0 302700 -380.48747 -380.48747 0.001013664 0.0057766512 0.020465501 -0.02320116 -380.48747 0 302800 -380.48747 -380.48747 0.029040352 0.016679512 0.039781734 0.030659809 -380.48747 0 302868 -380.48747 -380.48747 0.0025097676 0.027317001 0.0045357183 -0.024323416 -380.48747 0 Loop time of 2.16062 on 1 procs for 647 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 = -380.487228535 -380.487469559 -380.487469559 Force two-norm initial, final = 0.513737 3.4451e-05 Force max component initial, final = 0.412166 2.38494e-05 Final line search alpha, max atom move = 1 2.38494e-05 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8805 | 1.8805 | 1.8805 | 0.0 | 87.03 Neigh | 0.041896 | 0.041896 | 0.041896 | 0.0 | 1.94 Comm | 0.042982 | 0.042982 | 0.042982 | 0.0 | 1.99 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.03 Other | | 0.1944 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 302868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302868 -380.47094 -380.47094 74.797898 331.66709 -325.58886 218.31547 -380.47094 0 302900 -380.47119 -380.47119 1.1692012 -1.7376266 5.7122638 -0.46703344 -380.47119 0 303000 -380.4712 -380.4712 1.0569797 0.93189969 2.0873745 0.15166479 -380.4712 0 303100 -380.4712 -380.4712 0.04706719 0.035657085 0.061384121 0.044160364 -380.4712 0 303200 -380.4712 -380.4712 0.047385096 0.035545954 0.073248667 0.033360667 -380.4712 0 303300 -380.4712 -380.4712 0.00039343128 0.00031866116 0.00043047213 0.00043116054 -380.4712 0 303400 -380.4712 -380.4712 1.081616e-06 1.2131293e-06 1.0500005e-06 9.8171807e-07 -380.4712 0 303500 -380.4712 -380.4712 1.5456152e-08 1.983569e-08 7.3109814e-09 1.9221784e-08 -380.4712 0 303564 -380.4712 -380.4712 1.056142e-09 -6.2539524e-11 3.0207444e-09 2.1022102e-10 -380.4712 0 Loop time of 2.06964 on 1 procs for 696 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 = -380.47093867 -380.4712024 -380.4712024 Force two-norm initial, final = 0.450177 3.83728e-12 Force max component initial, final = 0.289652 2.63898e-12 Final line search alpha, max atom move = 1 2.63898e-12 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8814 | 1.8814 | 1.8814 | 0.0 | 90.90 Neigh | 0.024516 | 0.024516 | 0.024516 | 0.0 | 1.18 Comm | 0.056614 | 0.056614 | 0.056614 | 0.0 | 2.74 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.04 Other | | 0.1062 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 303564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303564 -380.4316 -380.4316 50.840486 189.58242 -297.26547 260.20451 -380.4316 0 303600 -380.43189 -380.43189 -6.8505585 3.8549581 -1.3878543 -23.018779 -380.43189 0 303700 -380.43191 -380.43191 0.72041005 3.0699757 0.51348859 -1.4222341 -380.43191 0 303800 -380.43191 -380.43191 -0.15514791 0.21274519 -0.36844455 -0.30974436 -380.43191 0 303900 -380.43191 -380.43191 -0.091305318 -0.20536704 0.008730746 -0.077279657 -380.43191 0 304000 -380.43191 -380.43191 -0.00255849 -0.0074326947 0.0057854576 -0.0060282327 -380.43191 0 304100 -380.43191 -380.43191 -6.903181e-05 -0.00045500684 0.00022504646 2.2864952e-05 -380.43191 0 304200 -380.43191 -380.43191 -1.2095899e-06 -5.5352408e-06 7.1193727e-06 -5.2129017e-06 -380.43191 0 304300 -380.43191 -380.43191 4.814687e-08 3.6775346e-08 8.36797e-08 2.3985565e-08 -380.43191 0 304360 -380.43191 -380.43191 2.1649736e-09 3.793552e-09 1.4102779e-09 1.2910909e-09 -380.43191 0 Loop time of 1.95593 on 1 procs for 796 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.43159844 -380.43191331 -380.43191331 Force two-norm initial, final = 0.385501 5.27693e-12 Force max component initial, final = 0.259628 3.31304e-12 Final line search alpha, max atom move = 1 3.31304e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7565 | 1.7565 | 1.7565 | 0.0 | 89.80 Neigh | 0.036693 | 0.036693 | 0.036693 | 0.0 | 1.88 Comm | 0.053183 | 0.053183 | 0.053183 | 0.0 | 2.72 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.05 Other | | 0.1084 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 304360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304360 -380.37124 -380.37124 39.76815 58.385162 -237.69417 298.61345 -380.37124 0 304400 -380.37158 -380.37158 6.6515244 3.728291 8.0653939 8.1608883 -380.37158 0 304500 -380.3716 -380.3716 0.82044027 0.068249985 5.1660998 -2.773029 -380.3716 0 304600 -380.3716 -380.3716 0.070130572 0.40971676 -0.12079885 -0.078526195 -380.3716 0 304624 -380.3716 -380.3716 -0.12266632 -0.13732914 -0.028918186 -0.20175164 -380.3716 0 Loop time of 0.535386 on 1 procs for 264 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.371236493 -380.371604043 -380.371604043 Force two-norm initial, final = 0.341491 0.000255699 Force max component initial, final = 0.260822 0.000176196 Final line search alpha, max atom move = 1 0.000176196 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45943 | 0.45943 | 0.45943 | 0.0 | 85.81 Neigh | 0.027644 | 0.027644 | 0.027644 | 0.0 | 5.16 Comm | 0.012596 | 0.012596 | 0.012596 | 0.0 | 2.35 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.06 Other | | 0.03535 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 304624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304624 -380.2921 -380.2921 22.869598 -77.173775 -170.78498 316.56755 -380.2921 0 304700 -380.29249 -380.29249 16.823708 15.975269 18.920761 15.575095 -380.29249 0 304800 -380.2925 -380.2925 1.98403 1.808754 2.7915671 1.3517687 -380.2925 0 304900 -380.2925 -380.2925 0.11557343 0.034597703 0.10452853 0.20759408 -380.2925 0 305000 -380.2925 -380.2925 -0.010457844 -0.0024260196 -0.0081258306 -0.020821682 -380.2925 0 305100 -380.2925 -380.2925 -0.00050326927 7.2322781e-05 -0.00095259454 -0.00062953606 -380.2925 0 305200 -380.2925 -380.2925 -1.0914617e-05 -2.2237666e-05 2.177657e-06 -1.2683841e-05 -380.2925 0 305300 -380.2925 -380.2925 -7.3125443e-09 -1.0825554e-07 -3.0264401e-08 1.1658231e-07 -380.2925 0 305371 -380.2925 -380.2925 1.7254914e-09 4.3110247e-09 9.9846758e-10 -1.3301822e-10 -380.2925 0 Loop time of 2.2453 on 1 procs for 747 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 = -380.29210338 -380.2925017 -380.2925017 Force two-norm initial, final = 0.326878 4.88375e-12 Force max component initial, final = 0.27652 3.76603e-12 Final line search alpha, max atom move = 1 3.76603e-12 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9172 | 1.9172 | 1.9172 | 0.0 | 85.39 Neigh | 0.098191 | 0.098191 | 0.098191 | 0.0 | 4.37 Comm | 0.06434 | 0.06434 | 0.06434 | 0.0 | 2.87 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.04 Other | | 0.1644 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 Neighbor list builds = 118 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 : 305371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305371 -380.19611 -380.19611 9.9401705 -197.39177 -110.54393 337.75621 -380.19611 0 305400 -380.19658 -380.19658 -1.7878046 -2.7576689 3.7443671 -6.350112 -380.19658 0 305500 -380.19661 -380.19661 0.73944938 1.2703677 0.56731906 0.38066137 -380.19661 0 305600 -380.19661 -380.19661 2.0090058 2.1037313 0.98858142 2.9347047 -380.19661 0 305700 -380.19661 -380.19661 0.89721301 -0.61620663 1.209516 2.0983296 -380.19661 0 305800 -380.19661 -380.19661 0.46966416 0.15848516 0.4386811 0.81182621 -380.19661 0 305900 -380.19661 -380.19661 0.0049220673 0.0046695938 0.003081833 0.0070147751 -380.19661 0 306000 -380.19661 -380.19661 -0.0013686232 -0.0010036789 -0.00079938971 -0.0023028009 -380.19661 0 306035 -380.19661 -380.19661 -0.001044727 -0.00059807552 -0.00018557455 -0.0023505308 -380.19661 0 Loop time of 2.17177 on 1 procs for 664 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 = -380.196110256 -380.196607609 -380.196607609 Force two-norm initial, final = 0.36222 2.17504e-06 Force max component initial, final = 0.295039 2.05291e-06 Final line search alpha, max atom move = 1 2.05291e-06 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9533 | 1.9533 | 1.9533 | 0.0 | 89.94 Neigh | 0.022804 | 0.022804 | 0.022804 | 0.0 | 1.05 Comm | 0.045568 | 0.045568 | 0.045568 | 0.0 | 2.10 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.04 Other | | 0.149 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 306035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306035 -380.08519 -380.08519 1.9101752 -312.21062 -68.797269 386.73841 -380.08519 0 306100 -380.08599 -380.08599 -5.4794882 -22.63879 1.5630956 4.6372296 -380.08599 0 306200 -380.08599 -380.08599 -1.1682948 -0.56294301 -1.8048982 -1.1370431 -380.08599 0 306300 -380.08599 -380.08599 -0.31360143 -0.81729505 0.93534218 -1.0588514 -380.08599 0 306400 -380.08599 -380.08599 -0.058489328 -0.072083096 -0.031001022 -0.072383865 -380.08599 0 306500 -380.08599 -380.08599 -0.044181469 -0.051303779 -0.020954112 -0.060286516 -380.08599 0 306600 -380.08599 -380.08599 0.001597707 0.0012792302 0.00099844158 0.0025154494 -380.08599 0 306700 -380.08599 -380.08599 -2.5166294e-05 -1.6018794e-05 1.6018852e-06 -6.1081972e-05 -380.08599 0 306800 -380.08599 -380.08599 -1.1941432e-06 -1.3211989e-06 -1.2603454e-06 -1.0008854e-06 -380.08599 0 306892 -380.08599 -380.08599 1.3452331e-09 2.3583429e-09 2.3882996e-09 -7.1094312e-10 -380.08599 0 Loop time of 2.49774 on 1 procs for 857 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 = -380.085191432 -380.08599138 -380.08599138 Force two-norm initial, final = 0.44841 5.68808e-12 Force max component initial, final = 0.337836 2.0863e-12 Final line search alpha, max atom move = 1 2.0863e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2976 | 2.2976 | 2.2976 | 0.0 | 91.99 Neigh | 0.027688 | 0.027688 | 0.027688 | 0.0 | 1.11 Comm | 0.034939 | 0.034939 | 0.034939 | 0.0 | 1.40 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.04 Other | | 0.1364 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 306892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306892 -379.96207 -379.96207 -10.989619 -434.14533 -47.270487 448.44696 -379.96207 0 306900 -379.96308 -379.96308 41.658178 57.185691 55.426419 12.362423 -379.96308 0 307000 -379.9634 -379.9634 -10.885695 -22.246346 -5.1900174 -5.2207211 -379.9634 0 307100 -379.9634 -379.9634 -0.24460956 -0.47686821 -0.89845016 0.64148968 -379.9634 0 307200 -379.9634 -379.9634 0.0017696908 0.0030634621 0.0033347682 -0.001089158 -379.9634 0 307300 -379.9634 -379.9634 -1.4572633e-05 -9.9234697e-06 -2.3022379e-05 -1.0772051e-05 -379.9634 0 307400 -379.9634 -379.9634 -2.2985623e-07 -5.8660253e-07 -3.2921973e-08 -7.0044177e-08 -379.9634 0 307476 -379.9634 -379.9634 4.8864189e-09 8.4614026e-09 1.1348522e-08 -5.1506676e-09 -379.9634 0 Loop time of 2.13247 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 = -379.962073267 -379.963399678 -379.963399678 Force two-norm initial, final = 0.560595 1.37423e-11 Force max component initial, final = 0.391753 9.91338e-12 Final line search alpha, max atom move = 1 9.91338e-12 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8027 | 1.8027 | 1.8027 | 0.0 | 84.54 Neigh | 0.094246 | 0.094246 | 0.094246 | 0.0 | 4.42 Comm | 0.054965 | 0.054965 | 0.054965 | 0.0 | 2.58 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.03 Other | | 0.1797 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 307476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307476 -379.83182 -379.83182 21.184346 -438.04639 -1.1927347 502.79217 -379.83182 0 307500 -379.83364 -379.83364 2.791903 21.485712 -3.2360077 -9.873995 -379.83364 0 307600 -379.83375 -379.83375 1.8603466 1.1546448 -0.22460772 4.6510028 -379.83375 0 307700 -379.83375 -379.83375 -0.69547562 -1.5500654 -1.4096542 0.8732927 -379.83375 0 307800 -379.83375 -379.83375 -0.74216005 -0.038719677 -1.9333441 -0.2544164 -379.83375 0 307900 -379.83375 -379.83375 -0.068635078 0.083389478 -0.26644648 -0.022848227 -379.83375 0 308000 -379.83375 -379.83375 -0.0026601095 -0.0026965951 -0.0018101417 -0.0034735918 -379.83375 0 308100 -379.83375 -379.83375 -0.001623719 -0.002671976 0.002221884 -0.0044210648 -379.83375 0 308200 -379.83375 -379.83375 -8.143212e-06 0.00055805679 -0.00018104421 -0.00040144222 -379.83375 0 308300 -379.83375 -379.83375 1.1818885e-07 1.3848943e-07 1.3659828e-07 7.9478852e-08 -379.83375 0 308400 -379.83375 -379.83375 2.8802893e-09 4.1725006e-09 3.278166e-09 1.1902012e-09 -379.83375 0 308432 -379.83375 -379.83375 8.5733095e-09 6.2805381e-09 1.4521401e-08 4.9179898e-09 -379.83375 0 Loop time of 2.47644 on 1 procs for 956 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 = -379.831824968 -379.833750764 -379.833750764 Force two-norm initial, final = 0.601375 1.4679e-11 Force max component initial, final = 0.439243 1.26857e-11 Final line search alpha, max atom move = 1 1.26857e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1304 | 2.1304 | 2.1304 | 0.0 | 86.02 Neigh | 0.11361 | 0.11361 | 0.11361 | 0.0 | 4.59 Comm | 0.049878 | 0.049878 | 0.049878 | 0.0 | 2.01 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.0010991 | 0.0010991 | 0.0010991 | 0.0 | 0.04 Other | | 0.1813 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308432 -379.70285 -379.70285 93.979053 -329.64512 65.193447 546.38883 -379.70285 0 308500 -379.70525 -379.70525 -0.56118746 50.393724 -16.084667 -35.992619 -379.70525 0 308600 -379.70532 -379.70532 1.2086181 5.675907 7.6047944 -9.6548471 -379.70532 0 308700 -379.70532 -379.70532 -1.9821924 -2.2443663 -1.6660049 -2.0362059 -379.70532 0 308800 -379.70532 -379.70532 0.0012797611 0.027896129 -0.059088918 0.035032072 -379.70532 0 308900 -379.70532 -379.70532 -0.068149262 -0.095275936 -0.07176609 -0.037405761 -379.70532 0 309000 -379.70532 -379.70532 0.002626661 0.001986345 0.0057457986 0.00014783946 -379.70532 0 309100 -379.70532 -379.70532 6.7439475e-06 -1.5054797e-05 7.0274294e-06 2.825921e-05 -379.70532 0 309126 -379.70532 -379.70532 0.00014198906 0.00011991939 -5.3455047e-06 0.00031139328 -379.70532 0 Loop time of 1.93827 on 1 procs for 694 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 = -379.702848547 -379.705317921 -379.705317921 Force two-norm initial, final = 0.584637 2.92024e-07 Force max component initial, final = 0.477369 2.72024e-07 Final line search alpha, max atom move = 1 2.72024e-07 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6454 | 1.6454 | 1.6454 | 0.0 | 84.89 Neigh | 0.12812 | 0.12812 | 0.12812 | 0.0 | 6.61 Comm | 0.058577 | 0.058577 | 0.058577 | 0.0 | 3.02 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.04 Other | | 0.1053 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35891 ave 35891 max 35891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35891 Ave neighs/atom = 309.405 Neighbor list builds = 105 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309126 -379.58493 -379.58493 173.42237 -183.36089 127.68877 575.93921 -379.58493 0 309200 -379.58771 -379.58771 0.22176546 9.3384585 -4.2630448 -4.4101173 -379.58771 0 309300 -379.58774 -379.58774 1.1876963 -1.3826525 2.3174416 2.6282998 -379.58774 0 309400 -379.58774 -379.58774 0.26945397 -0.046689771 -0.82154509 1.6765968 -379.58774 0 309500 -379.58774 -379.58774 0.20500081 0.22670971 0.18346653 0.2048262 -379.58774 0 309600 -379.58774 -379.58774 -0.0052818856 -0.014276621 -0.016177959 0.014608923 -379.58774 0 309700 -379.58774 -379.58774 -0.010092707 -0.013010041 0.035942263 -0.053210342 -379.58774 0 309792 -379.58774 -379.58774 0.00058327726 -0.00070406131 -0.0080060364 0.010459929 -379.58774 0 Loop time of 2.23142 on 1 procs for 666 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.584933904 -379.587743541 -379.587743541 Force two-norm initial, final = 0.5662 1.81916e-05 Force max component initial, final = 0.503272 9.13983e-06 Final line search alpha, max atom move = 1 9.13983e-06 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9492 | 1.9492 | 1.9492 | 0.0 | 87.35 Neigh | 0.047781 | 0.047781 | 0.047781 | 0.0 | 2.14 Comm | 0.052999 | 0.052999 | 0.052999 | 0.0 | 2.38 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.04 Other | | 0.1805 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35903 ave 35903 max 35903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35903 Ave neighs/atom = 309.509 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 : 309792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309792 -379.4865 -379.4865 217.19852 -94.661655 169.93391 576.32331 -379.4865 0 309800 -379.48826 -379.48826 -47.79198 -104.87946 -94.722946 56.226462 -379.48826 0 309900 -379.48918 -379.48918 10.610813 -0.36180565 30.329544 1.8647014 -379.48918 0 310000 -379.48921 -379.48921 0.20161724 0.16904802 0.029565284 0.40623843 -379.48921 0 310100 -379.48921 -379.48921 -0.24681462 -0.094635649 -0.52320252 -0.12260571 -379.48921 0 310200 -379.48921 -379.48921 -1.9757491e-05 -0.00039296298 0.00071182493 -0.00037813443 -379.48921 0 310300 -379.48921 -379.48921 -1.3371369e-06 -1.9440592e-06 -9.5417168e-07 -1.1131797e-06 -379.48921 0 310400 -379.48921 -379.48921 5.539488e-09 1.4527776e-08 -7.5854152e-12 2.0982732e-09 -379.48921 0 310475 -379.48921 -379.48921 -2.1544776e-08 -3.8451006e-08 -1.1838316e-08 -1.4345006e-08 -379.48921 0 Loop time of 2.50632 on 1 procs for 683 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 = -379.48650137 -379.489213016 -379.489213016 Force two-norm initial, final = 0.554478 3.76348e-11 Force max component initial, final = 0.503745 3.36234e-11 Final line search alpha, max atom move = 1 3.36234e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1858 | 2.1858 | 2.1858 | 0.0 | 87.21 Neigh | 0.11731 | 0.11731 | 0.11731 | 0.0 | 4.68 Comm | 0.034442 | 0.034442 | 0.034442 | 0.0 | 1.37 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.03 Other | | 0.1678 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35884 ave 35884 max 35884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35884 Ave neighs/atom = 309.345 Neighbor list builds = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310475 -379.4114 -379.4114 164.55274 -192.67759 178.69324 507.64256 -379.4114 0 310500 -379.41308 -379.41308 3.1394934 -20.596168 -28.888913 58.903561 -379.41308 0 310600 -379.4133 -379.4133 5.1072754 -1.06446 26.773656 -10.387369 -379.4133 0 310700 -379.41331 -379.41331 -0.74702508 -1.1290984 0.82118226 -1.9331591 -379.41331 0 310800 -379.41331 -379.41331 -0.64474145 -0.78621163 -0.014207347 -1.1338054 -379.41331 0 310900 -379.41331 -379.41331 -0.0079637453 0.048127155 0.0078548023 -0.079873193 -379.41331 0 311000 -379.41331 -379.41331 0.019946973 0.0068148363 0.019305166 0.033720917 -379.41331 0 311100 -379.41331 -379.41331 -0.00023630955 0.0001058595 -0.0023247907 0.0015100025 -379.41331 0 311200 -379.41331 -379.41331 7.3262451e-07 2.5935531e-05 2.1748327e-05 -4.5485985e-05 -379.41331 0 311300 -379.41331 -379.41331 5.6888331e-08 -2.3628622e-08 2.1776371e-08 1.7251724e-07 -379.41331 0 311312 -379.41331 -379.41331 2.3691066e-07 -9.8306842e-08 5.0187189e-07 3.0716692e-07 -379.41331 0 Loop time of 2.69927 on 1 procs for 837 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 = -379.411404087 -379.413305739 -379.413305739 Force two-norm initial, final = 0.514085 5.22781e-10 Force max component initial, final = 0.443863 4.38891e-10 Final line search alpha, max atom move = 1 4.38891e-10 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4103 | 2.4103 | 2.4103 | 0.0 | 89.29 Neigh | 0.082721 | 0.082721 | 0.082721 | 0.0 | 3.06 Comm | 0.053243 | 0.053243 | 0.053243 | 0.0 | 1.97 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.04 Other | | 0.1518 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 311312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311312 -379.35814 -379.35814 73.852875 -320.694 145.03542 397.2172 -379.35814 0 311400 -379.35913 -379.35913 -3.1139887 -3.5777212 -3.6476798 -2.116565 -379.35913 0 311500 -379.35914 -379.35914 -0.48047018 -0.2645176 -0.97329339 -0.20359955 -379.35914 0 311600 -379.35914 -379.35914 0.031804608 0.026373976 0.0013829383 0.067656911 -379.35914 0 311700 -379.35914 -379.35914 -0.00085255739 -0.00086437659 -0.00079712309 -0.00089617249 -379.35914 0 311731 -379.35914 -379.35914 1.5678472e-07 -1.5052537e-06 2.423731e-06 -4.481231e-07 -379.35914 0 Loop time of 1.59356 on 1 procs for 419 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 = -379.358141507 -379.359137079 -379.359137079 Force two-norm initial, final = 0.470138 3.43378e-09 Force max component initial, final = 0.347413 2.11999e-09 Final line search alpha, max atom move = 1 2.11999e-09 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3988 | 1.3988 | 1.3988 | 0.0 | 87.78 Neigh | 0.094846 | 0.094846 | 0.094846 | 0.0 | 5.95 Comm | 0.018771 | 0.018771 | 0.018771 | 0.0 | 1.18 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.03 Other | | 0.08051 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 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 : 311731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311731 -379.32739 -379.32739 62.367365 -211.29371 87.159306 311.2365 -379.32739 0 311800 -379.32786 -379.32786 -16.386977 3.9690557 -31.905997 -21.223988 -379.32786 0 311900 -379.32788 -379.32788 0.1586667 2.5904848 -1.7876454 -0.32683937 -379.32788 0 312000 -379.32788 -379.32788 0.99001668 0.51564619 1.2020131 1.2523908 -379.32788 0 312100 -379.32788 -379.32788 -0.32461152 -0.37604332 0.053238088 -0.65102933 -379.32788 0 312200 -379.32788 -379.32788 0.12095079 0.25135318 0.18266064 -0.071161459 -379.32788 0 312300 -379.32788 -379.32788 0.0010619938 -0.0032594857 -0.012659532 0.019104999 -379.32788 0 312400 -379.32788 -379.32788 0.0079250779 0.0084993069 0.0011950619 0.014080865 -379.32788 0 312500 -379.32788 -379.32788 -0.00010570237 -5.6381859e-05 0.0018858268 -0.0021465521 -379.32788 0 312600 -379.32788 -379.32788 -3.5697444e-06 -8.0159732e-06 -2.4435162e-05 2.1741902e-05 -379.32788 0 312700 -379.32788 -379.32788 9.5062901e-08 3.8852415e-07 -6.9761248e-08 -3.3574199e-08 -379.32788 0 312752 -379.32788 -379.32788 -3.5182568e-09 -2.0566802e-09 -4.7673538e-10 -8.0213547e-09 -379.32788 0 Loop time of 3.07791 on 1 procs for 1021 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 = -379.32739252 -379.327883926 -379.327883926 Force two-norm initial, final = 0.340727 1.03869e-11 Force max component initial, final = 0.272267 7.01647e-12 Final line search alpha, max atom move = 1 7.01647e-12 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6633 | 2.6633 | 2.6633 | 0.0 | 86.53 Neigh | 0.092619 | 0.092619 | 0.092619 | 0.0 | 3.01 Comm | 0.082643 | 0.082643 | 0.082643 | 0.0 | 2.69 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.01 Modify | 0.0013127 | 0.0013127 | 0.0013127 | 0.0 | 0.04 Other | | 0.2377 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5948 ave 5948 max 5948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 312752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312752 -379.3217 -379.3217 79.665017 3.263827 25.838713 209.89251 -379.3217 0 312800 -379.32185 -379.32185 10.95669 11.731555 19.929586 1.2089275 -379.32185 0 312900 -379.32186 -379.32186 1.9456226 2.5675954 1.1334142 2.1358582 -379.32186 0 313000 -379.32186 -379.32186 -0.14421937 0.67010403 -1.1724623 0.069700117 -379.32186 0 313100 -379.32186 -379.32186 -0.46270745 -0.21820805 -0.5863413 -0.583573 -379.32186 0 313200 -379.32186 -379.32186 -0.074831535 0.084324828 -0.284792 -0.024027434 -379.32186 0 313266 -379.32186 -379.32186 -0.006781383 -0.027743736 0.029000132 -0.021600546 -379.32186 0 Loop time of 1.62435 on 1 procs for 514 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 = -379.321696493 -379.321862686 -379.321862686 Force two-norm initial, final = 0.18642 5.51495e-05 Force max component initial, final = 0.183642 2.53764e-05 Final line search alpha, max atom move = 1 2.53764e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4857 | 1.4857 | 1.4857 | 0.0 | 91.47 Neigh | 0.04203 | 0.04203 | 0.04203 | 0.0 | 2.59 Comm | 0.024363 | 0.024363 | 0.024363 | 0.0 | 1.50 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.04 Other | | 0.07144 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 313266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313266 -379.34119 -379.34119 69.396122 197.01091 -43.127604 54.305058 -379.34119 0 313300 -379.34124 -379.34124 9.1777792 23.053197 10.384994 -5.9048536 -379.34124 0 313400 -379.34124 -379.34124 -0.0026850881 -1.3328489 5.7416889 -4.4168953 -379.34124 0 313500 -379.34125 -379.34125 -0.325202 -0.98644814 -1.8014304 1.8122725 -379.34125 0 313600 -379.34125 -379.34125 0.51245953 0.34234201 0.34758609 0.84745051 -379.34125 0 313700 -379.34125 -379.34125 0.032621329 0.2661868 -0.070548775 -0.097774039 -379.34125 0 313800 -379.34125 -379.34125 0.010065366 -0.0032864104 0.013771775 0.019710733 -379.34125 0 313900 -379.34125 -379.34125 -0.00011999195 0.00032999595 -0.00079048041 0.00010050862 -379.34125 0 314000 -379.34125 -379.34125 7.4029118e-07 6.9817677e-06 -2.3985176e-06 -2.3623766e-06 -379.34125 0 314070 -379.34125 -379.34125 -3.832024e-07 -2.3289307e-07 -1.771321e-07 -7.3958203e-07 -379.34125 0 Loop time of 1.96573 on 1 procs for 804 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 = -379.341185101 -379.341247195 -379.341247195 Force two-norm initial, final = 0.183983 1.25567e-09 Force max component initial, final = 0.172392 6.47183e-10 Final line search alpha, max atom move = 1 6.47183e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7713 | 1.7713 | 1.7713 | 0.0 | 90.11 Neigh | 0.047634 | 0.047634 | 0.047634 | 0.0 | 2.42 Comm | 0.032091 | 0.032091 | 0.032091 | 0.0 | 1.63 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.05 Other | | 0.1135 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 314070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314070 -379.38369 -379.38369 -0.075668921 283.69762 -116.44414 -167.48048 -379.38369 0 314100 -379.38409 -379.38409 17.588991 51.381626 6.608485 -5.2231376 -379.38409 0 314200 -379.38413 -379.38413 6.2253902 4.7578561 5.0066692 8.9116452 -379.38413 0 314300 -379.38414 -379.38414 -3.1558679 -4.3048231 -1.5282064 -3.6345742 -379.38414 0 314400 -379.38414 -379.38414 -1.5013581 -3.4840874 0.81763057 -1.8376175 -379.38414 0 314500 -379.38414 -379.38414 0.17638886 0.21699849 -0.034143207 0.3463113 -379.38414 0 314600 -379.38414 -379.38414 0.015732356 0.024658989 0.016636601 0.0059014782 -379.38414 0 314700 -379.38414 -379.38414 0.0025582998 0.0014974487 0.0038275043 0.0023499463 -379.38414 0 314718 -379.38414 -379.38414 0.0014560326 0.0023276296 0.00033393367 0.0017065346 -379.38414 0 Loop time of 1.28701 on 1 procs for 648 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 = -379.383692462 -379.384144318 -379.384144318 Force two-norm initial, final = 0.310726 4.5506e-06 Force max component initial, final = 0.248255 2.03626e-06 Final line search alpha, max atom move = 1 2.03626e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1107 | 1.1107 | 1.1107 | 0.0 | 86.30 Neigh | 0.067234 | 0.067234 | 0.067234 | 0.0 | 5.22 Comm | 0.028434 | 0.028434 | 0.028434 | 0.0 | 2.21 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.01 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.06 Other | | 0.07975 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 Neighbor list builds = 94 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 : 314718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314718 -379.44838 -379.44838 -140.33743 171.73316 -155.28586 -437.45959 -379.44838 0 314800 -379.45008 -379.45008 17.064232 15.190076 19.256236 16.746383 -379.45008 0 314900 -379.45013 -379.45013 -9.3016765 -2.8353077 -7.9455668 -17.124155 -379.45013 0 315000 -379.45013 -379.45013 0.41745768 0.38496142 0.3610262 0.5063854 -379.45013 0 315100 -379.45013 -379.45013 0.0095708461 -0.018635151 0.034998882 0.012348807 -379.45013 0 315166 -379.45013 -379.45013 0.000389314 0.00042738299 0.0026299334 -0.0018893744 -379.45013 0 Loop time of 0.856789 on 1 procs for 448 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.448381772 -379.450134175 -379.450134175 Force two-norm initial, final = 0.445885 3.32838e-06 Force max component initial, final = 0.382769 2.30065e-06 Final line search alpha, max atom move = 1 2.30065e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72555 | 0.72555 | 0.72555 | 0.0 | 84.68 Neigh | 0.053902 | 0.053902 | 0.053902 | 0.0 | 6.29 Comm | 0.020851 | 0.020851 | 0.020851 | 0.0 | 2.43 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.06 Other | | 0.05588 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 315166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315166 -379.5393 -379.5393 -277.44104 -6.5794536 -152.31671 -673.42695 -379.5393 0 315200 -379.54256 -379.54256 -84.843218 -138.41415 -140.72206 24.606549 -379.54256 0 315300 -379.54289 -379.54289 -2.0332947 -0.33502654 1.2292959 -6.9941536 -379.54289 0 315400 -379.54289 -379.54289 1.2011637 -1.0824848 -1.7196874 6.4056632 -379.54289 0 315500 -379.5429 -379.5429 -0.18922249 0.66722989 -0.74403955 -0.49085779 -379.5429 0 315600 -379.5429 -379.5429 0.036257107 0.00075087559 0.068651196 0.03936925 -379.5429 0 315700 -379.5429 -379.5429 0.0032619886 -0.0067997288 0.0049452704 0.011640424 -379.5429 0 315800 -379.5429 -379.5429 0.002800663 0.0047426979 0.0014847998 0.0021744912 -379.5429 0 315900 -379.5429 -379.5429 4.5270762e-06 1.9604114e-05 -8.4747232e-05 7.8724347e-05 -379.5429 0 316000 -379.5429 -379.5429 -4.6421282e-07 -1.2010823e-06 1.2053537e-07 -3.1209153e-07 -379.5429 0 316100 -379.5429 -379.5429 4.7842629e-09 1.5222163e-08 2.525033e-09 -3.3944074e-09 -379.5429 0 316113 -379.5429 -379.5429 2.5112842e-09 2.0784896e-10 2.6859339e-09 4.6400697e-09 -379.5429 0 Loop time of 1.98231 on 1 procs for 947 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 = -379.53929677 -379.542895338 -379.542895338 Force two-norm initial, final = 0.624011 6.40548e-12 Force max component initial, final = 0.589058 4.05874e-12 Final line search alpha, max atom move = 1 4.05874e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6664 | 1.6664 | 1.6664 | 0.0 | 84.07 Neigh | 0.06877 | 0.06877 | 0.06877 | 0.0 | 3.47 Comm | 0.039083 | 0.039083 | 0.039083 | 0.0 | 1.97 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.01 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.05 Other | | 0.2068 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35879 ave 35879 max 35879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35879 Ave neighs/atom = 309.302 Neighbor list builds = 101 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316113 -379.65798 -379.65798 -272.47927 54.083904 -119.08835 -752.43337 -379.65798 0 316200 -379.66207 -379.66207 19.062924 15.295031 17.769948 24.123792 -379.66207 0 316300 -379.66213 -379.66213 -0.45935945 0.59047462 -1.0556873 -0.91286568 -379.66213 0 316400 -379.66213 -379.66213 -0.31919237 -0.31652117 -0.55767904 -0.083376903 -379.66213 0 316500 -379.66213 -379.66213 0.13580302 1.909832 -0.39938799 -1.1030349 -379.66213 0 316600 -379.66213 -379.66213 -0.014796707 -0.017259171 -0.017793943 -0.0093370067 -379.66213 0 316700 -379.66213 -379.66213 -0.0018088696 -0.0015405592 -0.0010930474 -0.0027930024 -379.66213 0 316762 -379.66213 -379.66213 -2.6639255e-05 -6.8832133e-06 -4.9807249e-05 -2.3227303e-05 -379.66213 0 Loop time of 1.75807 on 1 procs for 649 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 = -379.657981267 -379.662133985 -379.662133985 Force two-norm initial, final = 0.691723 6.91947e-08 Force max component initial, final = 0.65786 4.35309e-08 Final line search alpha, max atom move = 1 4.35309e-08 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5608 | 1.5608 | 1.5608 | 0.0 | 88.78 Neigh | 0.066162 | 0.066162 | 0.066162 | 0.0 | 3.76 Comm | 0.030184 | 0.030184 | 0.030184 | 0.0 | 1.72 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.04 Other | | 0.09999 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 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 : 316762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316762 -379.79625 -379.79625 -169.71518 253.58738 -62.703307 -700.0296 -379.79625 0 316800 -379.79923 -379.79923 -144.81065 -306.26661 -7.520883 -120.64447 -379.79923 0 316900 -379.79966 -379.79966 -24.00056 -23.415381 -41.808835 -6.7774656 -379.79966 0 317000 -379.79968 -379.79968 2.9959095 0.38373093 0.83921683 7.7647808 -379.79968 0 317100 -379.79969 -379.79969 -0.78430991 0.79016456 -0.50477276 -2.6383215 -379.79969 0 317200 -379.79969 -379.79969 -1.132513 -1.234461 -1.1358946 -1.0271835 -379.79969 0 317300 -379.79969 -379.79969 0.098345984 0.063965454 0.014762285 0.21631021 -379.79969 0 317400 -379.79969 -379.79969 0.020507255 0.020021088 0.016748898 0.02475178 -379.79969 0 317500 -379.79969 -379.79969 -0.038592514 -0.042134776 -0.036759257 -0.03688351 -379.79969 0 317600 -379.79969 -379.79969 5.6444537e-06 -1.0588591e-05 2.3603375e-05 3.9185771e-06 -379.79969 0 317659 -379.79969 -379.79969 -3.0816765e-06 4.7410425e-06 -5.861217e-06 -8.124855e-06 -379.79969 0 Loop time of 2.59823 on 1 procs for 897 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.796245951 -379.799690096 -379.799690096 Force two-norm initial, final = 0.676935 9.71595e-09 Force max component initial, final = 0.611784 7.10166e-09 Final line search alpha, max atom move = 1 7.10166e-09 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2623 | 2.2623 | 2.2623 | 0.0 | 87.07 Neigh | 0.08604 | 0.08604 | 0.08604 | 0.0 | 3.31 Comm | 0.07239 | 0.07239 | 0.07239 | 0.0 | 2.79 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.0010986 | 0.0010986 | 0.0010986 | 0.0 | 0.04 Other | | 0.1762 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 Neighbor list builds = 112 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317659 -379.94102 -379.94102 -46.550537 441.15921 4.3746182 -585.18544 -379.94102 0 317700 -379.94329 -379.94329 13.490007 69.612364 -50.76651 21.624167 -379.94329 0 317800 -379.9434 -379.9434 0.64076155 0.50868319 -0.67715345 2.0907549 -379.9434 0 317900 -379.9434 -379.9434 -0.10805287 -0.85675806 2.2070602 -1.6744607 -379.9434 0 318000 -379.9434 -379.9434 0.9552482 2.1199434 0.79717254 -0.051371351 -379.9434 0 318100 -379.9434 -379.9434 3.8871882 3.5233151 2.8470217 5.2912277 -379.9434 0 318200 -379.9434 -379.9434 0.015385053 0.091097344 -0.022460033 -0.022482152 -379.9434 0 318300 -379.9434 -379.9434 0.059849355 0.049333953 0.050764046 0.079450065 -379.9434 0 318400 -379.9434 -379.9434 8.1817075e-05 0.00091559912 -0.00014527714 -0.00052487075 -379.9434 0 318500 -379.9434 -379.9434 3.649944e-08 -2.7601492e-08 -5.9549079e-08 1.9664889e-07 -379.9434 0 318600 -379.9434 -379.9434 -3.0173863e-08 -2.4676916e-08 -5.1354489e-08 -1.4490184e-08 -379.9434 0 318626 -379.9434 -379.9434 -2.3435956e-10 -2.4102397e-09 -1.0187015e-08 1.1894176e-08 -379.9434 0 Loop time of 2.4101 on 1 procs for 967 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 = -379.94101854 -379.943404018 -379.943404018 Force two-norm initial, final = 0.659652 1.56814e-11 Force max component initial, final = 0.511281 1.03944e-11 Final line search alpha, max atom move = 1 1.03944e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1605 | 2.1605 | 2.1605 | 0.0 | 89.64 Neigh | 0.046745 | 0.046745 | 0.046745 | 0.0 | 1.94 Comm | 0.040229 | 0.040229 | 0.040229 | 0.0 | 1.67 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.0010948 | 0.0010948 | 0.0010948 | 0.0 | 0.05 Other | | 0.1612 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 318626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318626 -380.08029 -380.08029 29.771939 503.11547 57.83147 -471.63113 -380.08029 0 318700 -380.08178 -380.08178 -12.572464 -21.003443 -17.887143 1.1731946 -380.08178 0 318800 -380.08178 -380.08178 -1.0559681 0.32496235 -2.1674413 -1.3254252 -380.08178 0 318900 -380.08179 -380.08179 1.2134784 0.021406423 1.8138795 1.8051492 -380.08179 0 319000 -380.08179 -380.08179 -0.11060648 -0.18958551 -0.77060913 0.62837521 -380.08179 0 319100 -380.08179 -380.08179 -0.0062714404 -0.033697903 0.037399324 -0.022515742 -380.08179 0 319200 -380.08179 -380.08179 -0.0010271295 -0.0014417798 -0.00080245649 -0.00083715204 -380.08179 0 319300 -380.08179 -380.08179 -4.4922024e-05 -0.0001847549 -3.5467471e-05 8.5456301e-05 -380.08179 0 319400 -380.08179 -380.08179 7.5979884e-08 5.2462038e-07 6.1403104e-07 -9.1071177e-07 -380.08179 0 319500 -380.08179 -380.08179 7.3057407e-08 7.3219096e-08 6.1374998e-08 8.4578128e-08 -380.08179 0 319600 -380.08179 -380.08179 -3.2196301e-08 -5.4141118e-08 -9.8732158e-09 -3.257457e-08 -380.08179 0 319700 -380.08179 -380.08179 -3.2442478e-09 -7.5077692e-09 -5.2717008e-09 3.0467266e-09 -380.08179 0 319704 -380.08179 -380.08179 6.865141e-10 8.4151324e-10 -4.0431285e-10 1.6223419e-09 -380.08179 0 Loop time of 3.11907 on 1 procs for 1078 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 = -380.080290474 -380.081785239 -380.081785239 Force two-norm initial, final = 0.618385 2.13724e-12 Force max component initial, final = 0.439526 1.41766e-12 Final line search alpha, max atom move = 1 1.41766e-12 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.735 | 2.735 | 2.735 | 0.0 | 87.68 Neigh | 0.10043 | 0.10043 | 0.10043 | 0.0 | 3.22 Comm | 0.056042 | 0.056042 | 0.056042 | 0.0 | 1.80 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.01 Modify | 0.0012951 | 0.0012951 | 0.0012951 | 0.0 | 0.04 Other | | 0.2261 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 319704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319704 -380.20658 -380.20658 22.3834 395.38854 83.132157 -411.3705 -380.20658 0 319800 -380.2075 -380.2075 6.1133039 11.277294 14.600683 -7.5380658 -380.2075 0 319900 -380.20751 -380.20751 -1.337056 -1.7897401 -1.158616 -1.062812 -380.20751 0 320000 -380.20751 -380.20751 0.34568271 0.59807223 0.28459366 0.15438223 -380.20751 0 320100 -380.20751 -380.20751 0.31872334 0.49416183 -0.42985111 0.89185929 -380.20751 0 320200 -380.20751 -380.20751 0.02722828 0.024130162 -0.0099474692 0.067502148 -380.20751 0 320300 -380.20751 -380.20751 0.021056157 0.093102818 0.050031893 -0.07996624 -380.20751 0 320400 -380.20751 -380.20751 0.010153271 0.067869137 -0.055091844 0.017682518 -380.20751 0 320500 -380.20751 -380.20751 -0.014595003 -0.025929654 -0.016084609 -0.0017707448 -380.20751 0 320600 -380.20751 -380.20751 -0.0030889497 -0.0046297417 -0.0017060032 -0.0029311043 -380.20751 0 320700 -380.20751 -380.20751 -0.00088788303 0.00024830487 -0.00073159838 -0.0021803556 -380.20751 0 320800 -380.20751 -380.20751 -5.7322625e-05 -5.7926805e-05 -5.882923e-05 -5.5211841e-05 -380.20751 0 320900 -380.20751 -380.20751 -4.7734557e-08 -5.4564265e-08 -4.0480125e-08 -4.815928e-08 -380.20751 0 320927 -380.20751 -380.20751 7.3665603e-10 -4.4556771e-09 -8.0453023e-09 1.4710948e-08 -380.20751 0 Loop time of 3.09444 on 1 procs for 1223 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 = -380.206581337 -380.207508626 -380.207508626 Force two-norm initial, final = 0.51366 1.86995e-11 Force max component initial, final = 0.359369 1.28544e-11 Final line search alpha, max atom move = 1 1.28544e-11 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7742 | 2.7742 | 2.7742 | 0.0 | 89.65 Neigh | 0.047603 | 0.047603 | 0.047603 | 0.0 | 1.54 Comm | 0.067962 | 0.067962 | 0.067962 | 0.0 | 2.20 Output | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.01 Modify | 0.0016158 | 0.0016158 | 0.0016158 | 0.0 | 0.05 Other | | 0.2028 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 320927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320927 -380.31632 -380.31632 -11.399412 259.04012 124.2447 -417.48305 -380.31632 0 321000 -380.31702 -380.31702 16.913841 8.7374824 49.093769 -7.0897288 -380.31702 0 321100 -380.31703 -380.31703 0.17435115 0.30118852 -0.0066666506 0.22853158 -380.31703 0 321200 -380.31703 -380.31703 -0.027625371 -0.05286889 -0.0095469983 -0.020460226 -380.31703 0 321300 -380.31703 -380.31703 3.8240166e-05 -5.8426294e-05 0.00015219408 2.0952715e-05 -380.31703 0 321340 -380.31703 -380.31703 3.5962676e-05 0.00014297843 -9.3438727e-05 5.8348328e-05 -380.31703 0 Loop time of 0.87313 on 1 procs for 413 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 = -380.316319185 -380.317028982 -380.317028982 Force two-norm initial, final = 0.449727 2.57214e-07 Force max component initial, final = 0.364705 1.24875e-07 Final line search alpha, max atom move = 1 1.24875e-07 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76711 | 0.76711 | 0.76711 | 0.0 | 87.86 Neigh | 0.024872 | 0.024872 | 0.024872 | 0.0 | 2.85 Comm | 0.017067 | 0.017067 | 0.017067 | 0.0 | 1.95 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.05 Other | | 0.06354 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 321340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321340 -380.4076 -380.4076 -40.766068 126.99123 184.47473 -433.76417 -380.4076 0 321400 -380.40822 -380.40822 12.663705 8.818597 -6.4725455 35.645062 -380.40822 0 321500 -380.40826 -380.40826 -2.2770899 2.0548902 -2.0729691 -6.8131908 -380.40826 0 321600 -380.40826 -380.40826 -0.012863302 0.0080982237 -0.0052261065 -0.041462022 -380.40826 0 321700 -380.40826 -380.40826 -5.6651836e-05 -0.001217572 -0.0016124177 0.0026600342 -380.40826 0 321800 -380.40826 -380.40826 5.0761349e-06 7.216005e-06 7.0610558e-06 9.5134402e-07 -380.40826 0 321900 -380.40826 -380.40826 4.26145e-08 4.8359972e-08 5.0117735e-08 2.9365792e-08 -380.40826 0 322000 -380.40826 -380.40826 -1.3470901e-08 -1.6732928e-08 -7.0586541e-09 -1.662112e-08 -380.40826 0 322054 -380.40826 -380.40826 -1.7758913e-09 -2.4458951e-09 -2.1567621e-09 -7.2501685e-10 -380.40826 0 Loop time of 1.76474 on 1 procs for 714 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 = -380.407597101 -380.408261882 -380.408261882 Force two-norm initial, final = 0.432071 3.58052e-12 Force max component initial, final = 0.378915 2.13626e-12 Final line search alpha, max atom move = 1 2.13626e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5244 | 1.5244 | 1.5244 | 0.0 | 86.38 Neigh | 0.1059 | 0.1059 | 0.1059 | 0.0 | 6.00 Comm | 0.033409 | 0.033409 | 0.033409 | 0.0 | 1.89 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.04 Other | | 0.1001 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35990 ave 35990 max 35990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35990 Ave neighs/atom = 310.259 Neighbor list builds = 154 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322054 -380.47866 -380.47866 -51.005761 -6.0907824 250.2142 -397.1407 -380.47866 0 322100 -380.4792 -380.4792 -1.4371201 -10.510884 7.2518969 -1.0523734 -380.4792 0 322200 -380.47923 -380.47923 0.74361936 -0.26315133 0.72745759 1.7665518 -380.47923 0 322300 -380.47923 -380.47923 0.014081405 0.083097236 0.026290913 -0.067143933 -380.47923 0 322400 -380.47923 -380.47923 -0.06392954 -0.10962822 -0.0053870706 -0.07677333 -380.47923 0 322413 -380.47923 -380.47923 0.0063952199 0.0064946917 0.0069751203 0.0057158476 -380.47923 0 Loop time of 0.864979 on 1 procs for 359 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 = -380.478658312 -380.479231505 -380.479231505 Force two-norm initial, final = 0.414753 1.10291e-05 Force max component initial, final = 0.346904 6.09134e-06 Final line search alpha, max atom move = 1 6.09134e-06 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7641 | 0.7641 | 0.7641 | 0.0 | 88.34 Neigh | 0.02961 | 0.02961 | 0.02961 | 0.0 | 3.42 Comm | 0.030756 | 0.030756 | 0.030756 | 0.0 | 3.56 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.04 Other | | 0.04003 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36022 ave 36022 max 36022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36022 Ave neighs/atom = 310.534 Neighbor list builds = 46 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 : 322413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322413 -380.5275 -380.5275 -44.313006 -129.22125 306.60356 -310.32133 -380.5275 0 322500 -380.52788 -380.52788 9.1876892 9.8918476 11.023925 6.6472948 -380.52788 0 322600 -380.52789 -380.52789 -0.71565985 -1.1729808 -1.0427545 0.068755774 -380.52789 0 322700 -380.52789 -380.52789 -1.3645109 -0.92702036 -3.2344761 0.067963647 -380.52789 0 322800 -380.52789 -380.52789 -0.10157648 -0.37124368 0.18423752 -0.11772327 -380.52789 0 322900 -380.52789 -380.52789 0.08747659 0.17068458 0.045064374 0.046680814 -380.52789 0 323000 -380.52789 -380.52789 -0.00019722677 -0.00057252352 0.0001848615 -0.0002040183 -380.52789 0 323100 -380.52789 -380.52789 1.2459361e-05 6.7613082e-06 1.7960704e-05 1.2656069e-05 -380.52789 0 323200 -380.52789 -380.52789 -1.7551609e-09 3.1823787e-09 -6.0916606e-09 -2.3562007e-09 -380.52789 0 323240 -380.52789 -380.52789 -1.0398317e-08 -3.3384685e-09 2.1884824e-09 -3.0044964e-08 -380.52789 0 Loop time of 1.57528 on 1 procs for 827 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 = -380.5274975 -380.527893099 -380.527893099 Force two-norm initial, final = 0.400689 2.7989e-11 Force max component initial, final = 0.27105 2.62466e-11 Final line search alpha, max atom move = 1 2.62466e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4054 | 1.4054 | 1.4054 | 0.0 | 89.21 Neigh | 0.022959 | 0.022959 | 0.022959 | 0.0 | 1.46 Comm | 0.032984 | 0.032984 | 0.032984 | 0.0 | 2.09 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.06 Other | | 0.1128 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36034 ave 36034 max 36034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36034 Ave neighs/atom = 310.638 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 : 323240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323240 -380.55257 -380.55257 -40.811136 -256.30355 330.25689 -196.38674 -380.55257 0 323300 -380.55279 -380.55279 -18.906511 -23.55383 -13.319096 -19.846608 -380.55279 0 323400 -380.55279 -380.55279 -0.0025167572 -0.2095317 -0.32254074 0.52452217 -380.55279 0 323500 -380.55279 -380.55279 0.0046645594 0.0021209844 0.0058733718 0.005999322 -380.55279 0 323600 -380.55279 -380.55279 -0.00038381003 -0.0008539766 -0.0010020452 0.00070459173 -380.55279 0 323700 -380.55279 -380.55279 5.0041089e-07 4.7759967e-07 4.8106937e-07 5.4256361e-07 -380.55279 0 323783 -380.55279 -380.55279 -5.4070626e-10 -1.3949682e-09 6.0480656e-10 -8.3195709e-10 -380.55279 0 Loop time of 1.60787 on 1 procs for 543 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 = -380.552565988 -380.552793624 -380.552793624 Force two-norm initial, final = 0.405217 2.08115e-12 Force max component initial, final = 0.288448 1.21855e-12 Final line search alpha, max atom move = 1 1.21855e-12 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4119 | 1.4119 | 1.4119 | 0.0 | 87.81 Neigh | 0.030702 | 0.030702 | 0.030702 | 0.0 | 1.91 Comm | 0.038177 | 0.038177 | 0.038177 | 0.0 | 2.37 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.04 Other | | 0.1263 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36050 ave 36050 max 36050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36050 Ave neighs/atom = 310.776 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 : 323783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323783 -380.5534 -380.5534 -57.543729 -376.74622 294.42565 -90.310618 -380.5534 0 323800 -380.55354 -380.55354 3.6978593 11.986332 -2.853904 1.96115 -380.55354 0 323900 -380.55355 -380.55355 -0.45187364 -0.83469406 -0.40227786 -0.118649 -380.55355 0 324000 -380.55355 -380.55355 -0.070284411 -0.14121123 0.084661842 -0.15430385 -380.55355 0 324100 -380.55355 -380.55355 -0.0027587478 -0.0049847091 -0.0023031669 -0.00098836744 -380.55355 0 324200 -380.55355 -380.55355 1.1820158e-05 -5.9599085e-07 -1.4653084e-06 3.7521772e-05 -380.55355 0 324281 -380.55355 -380.55355 1.0227401e-07 -6.608413e-09 6.7217659e-08 2.4621278e-07 -380.55355 0 Loop time of 1.90319 on 1 procs for 498 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 = -380.553403207 -380.553546895 -380.553546895 Force two-norm initial, final = 0.426023 2.34846e-10 Force max component initial, final = 0.329039 2.15033e-10 Final line search alpha, max atom move = 1 2.15033e-10 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7005 | 1.7005 | 1.7005 | 0.0 | 89.35 Neigh | 0.0056379 | 0.0056379 | 0.0056379 | 0.0 | 0.30 Comm | 0.036987 | 0.036987 | 0.036987 | 0.0 | 1.94 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.03 Other | | 0.1593 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5920 ave 5920 max 5920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36022 ave 36022 max 36022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36022 Ave neighs/atom = 310.534 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 : 324281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324281 -380.53105 -380.53105 -73.819399 -453.82638 228.82298 3.5452024 -380.53105 0 324300 -380.53117 -380.53117 -0.77040366 -1.2398674 -1.1276452 0.056301655 -380.53117 0 324400 -380.53117 -380.53117 -0.31159308 -0.44961816 -0.61351817 0.12835708 -380.53117 0 324500 -380.53117 -380.53117 -0.5900291 -0.9112262 -0.34968969 -0.50917142 -380.53117 0 324600 -380.53117 -380.53117 0.001559986 0.0044834391 0.015900925 -0.015704406 -380.53117 0 324700 -380.53117 -380.53117 0.000769975 0.00092271873 0.00058286358 0.0008043427 -380.53117 0 324767 -380.53117 -380.53117 -3.1495454e-06 -5.1912711e-06 -8.6221813e-07 -3.3951469e-06 -380.53117 0 Loop time of 1.85428 on 1 procs for 486 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 = -380.531051261 -380.53116696 -380.53116696 Force two-norm initial, final = 0.444587 5.63397e-09 Force max component initial, final = 0.39634 4.53483e-09 Final line search alpha, max atom move = 1 4.53483e-09 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6567 | 1.6567 | 1.6567 | 0.0 | 89.34 Neigh | 0.0052061 | 0.0052061 | 0.0052061 | 0.0 | 0.28 Comm | 0.049209 | 0.049209 | 0.049209 | 0.0 | 2.65 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.03 Other | | 0.1424 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36026 ave 36026 max 36026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36026 Ave neighs/atom = 310.569 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 : 324767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324767 -380.47169 -380.47169 163.37446 144.79147 -111.70139 457.03329 -380.47169 0 324800 -380.4723 -380.4723 7.2949628 4.7962069 25.265537 -8.1768553 -380.4723 0 324900 -380.47235 -380.47235 4.0456413 6.5153051 7.8142819 -2.1926632 -380.47235 0 325000 -380.47236 -380.47236 0.42083899 0.46369559 -1.1547322 1.9535536 -380.47236 0 325100 -380.47236 -380.47236 0.0019633987 -0.064763583 0.0014323828 0.069221396 -380.47236 0 325166 -380.47236 -380.47236 0.0021846192 -0.0080272105 0.0016019584 0.01297911 -380.47236 0 Loop time of 1.52599 on 1 procs for 399 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 = -380.471686719 -380.472356323 -380.472356323 Force two-norm initial, final = 0.43738 1.41374e-05 Force max component initial, final = 0.399119 1.13333e-05 Final line search alpha, max atom move = 1 1.13333e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3601 | 1.3601 | 1.3601 | 0.0 | 89.13 Neigh | 0.047765 | 0.047765 | 0.047765 | 0.0 | 3.13 Comm | 0.034526 | 0.034526 | 0.034526 | 0.0 | 2.26 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.03 Other | | 0.08295 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35990 ave 35990 max 35990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35990 Ave neighs/atom = 310.259 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 : 325166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325166 -380.41955 -380.41955 -32.774934 -427.56826 169.91393 159.32953 -380.41955 0 325200 -380.41966 -380.41966 -7.4103787 -3.422303 -10.703467 -8.1053658 -380.41966 0 325300 -380.41967 -380.41967 -0.092552412 1.7338069 1.2676249 -3.279089 -380.41967 0 325400 -380.41967 -380.41967 0.3637042 -0.74872633 -0.29154718 2.1313861 -380.41967 0 325500 -380.41967 -380.41967 -0.014703899 0.13808215 0.005365013 -0.18755886 -380.41967 0 325600 -380.41967 -380.41967 -0.015530396 -0.0078155549 -0.026022462 -0.012753172 -380.41967 0 325700 -380.41967 -380.41967 0.00024925297 -0.00013979629 0.0010569412 -0.00016938603 -380.41967 0 325800 -380.41967 -380.41967 -2.9005454e-06 -9.8891443e-07 -6.0226893e-06 -1.6900326e-06 -380.41967 0 325900 -380.41967 -380.41967 -8.0009847e-09 5.5706904e-08 4.4455624e-09 -8.4155421e-08 -380.41967 0 325986 -380.41967 -380.41967 2.7792175e-09 1.1256542e-09 4.1578088e-11 7.1704202e-09 -380.41967 0 Loop time of 2.66847 on 1 procs for 820 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 = -380.419551905 -380.419670946 -380.419670946 Force two-norm initial, final = 0.4256 6.94144e-12 Force max component initial, final = 0.37343 6.26171e-12 Final line search alpha, max atom move = 1 6.26171e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3792 | 2.3792 | 2.3792 | 0.0 | 89.16 Neigh | 0.035198 | 0.035198 | 0.035198 | 0.0 | 1.32 Comm | 0.066428 | 0.066428 | 0.066428 | 0.0 | 2.49 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 0.04 Other | | 0.1864 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 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 : 325986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325986 -380.34975 -380.34975 17.147631 -397.01659 129.8057 318.65379 -380.34975 0 326000 -380.35 -380.35 0.98355442 -9.8325023 12.769057 0.014108252 -380.35 0 326100 -380.35006 -380.35006 -6.3030868 -4.8668183 -8.6832266 -5.3592155 -380.35006 0 326200 -380.35006 -380.35006 0.051649441 1.818718 -0.24545801 -1.4183116 -380.35006 0 326300 -380.35007 -380.35007 0.014865637 0.010695205 0.020351899 0.013549808 -380.35007 0 326400 -380.35007 -380.35007 -0.00083481412 -0.0016862391 -0.00047309049 -0.00034511271 -380.35007 0 326500 -380.35007 -380.35007 -1.814635e-05 -9.268614e-06 -9.5916516e-06 -3.5578784e-05 -380.35007 0 326600 -380.35007 -380.35007 -5.5743879e-09 2.6748336e-08 -4.5446034e-08 1.9745352e-09 -380.35007 0 326674 -380.35007 -380.35007 -1.3398016e-09 1.5568616e-09 -8.7492376e-10 -4.7013428e-09 -380.35007 0 Loop time of 1.40884 on 1 procs for 688 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 = -380.349748066 -380.35006504 -380.35006504 Force two-norm initial, final = 0.461104 6.1341e-12 Force max component initial, final = 0.346737 4.10529e-12 Final line search alpha, max atom move = 1 4.10529e-12 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1931 | 1.1931 | 1.1931 | 0.0 | 84.69 Neigh | 0.079655 | 0.079655 | 0.079655 | 0.0 | 5.65 Comm | 0.053675 | 0.053675 | 0.053675 | 0.0 | 3.81 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.06 Other | | 0.08138 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35982 ave 35982 max 35982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35982 Ave neighs/atom = 310.19 Neighbor list builds = 87 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326674 -380.26916 -380.26916 69.434486 -368.06439 99.503132 476.86472 -380.26916 0 326700 -380.26987 -380.26987 -20.543461 -31.263081 -75.69464 45.327337 -380.26987 0 326800 -380.26995 -380.26995 -0.36706078 2.341488 1.0617121 -4.5043824 -380.26995 0 326900 -380.26995 -380.26995 0.012578563 0.23786613 0.045618966 -0.24574941 -380.26995 0 327000 -380.26995 -380.26995 -0.00015343201 -0.00085691948 -0.0093277103 0.0097243337 -380.26995 0 327100 -380.26995 -380.26995 -0.00028506889 -0.0004575824 0.00030698752 -0.0007046118 -380.26995 0 327200 -380.26995 -380.26995 4.4864483e-06 1.5807422e-05 7.8957374e-06 -1.0243814e-05 -380.26995 0 327300 -380.26995 -380.26995 -1.8764393e-08 -2.4193003e-08 -1.3996309e-08 -1.8103866e-08 -380.26995 0 327365 -380.26995 -380.26995 -7.9372021e-09 -2.0251202e-08 1.9514235e-09 -5.511828e-09 -380.26995 0 Loop time of 1.60965 on 1 procs for 691 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 = -380.26915987 -380.269950347 -380.269950347 Force two-norm initial, final = 0.540099 1.99543e-11 Force max component initial, final = 0.416477 1.76922e-11 Final line search alpha, max atom move = 1 1.76922e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4061 | 1.4061 | 1.4061 | 0.0 | 87.35 Neigh | 0.060976 | 0.060976 | 0.060976 | 0.0 | 3.79 Comm | 0.029727 | 0.029727 | 0.029727 | 0.0 | 1.85 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.05 Other | | 0.1119 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35982 ave 35982 max 35982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35982 Ave neighs/atom = 310.19 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 : 327365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327365 -380.18687 -380.18687 131.70945 -260.9084 95.917621 560.11912 -380.18687 0 327400 -380.18798 -380.18798 20.333535 26.288457 12.612863 22.099285 -380.18798 0 327500 -380.18809 -380.18809 2.4368195 3.5581012 1.2990295 2.4533277 -380.18809 0 327600 -380.18809 -380.18809 -0.027269777 -0.015804057 -0.096758434 0.030753159 -380.18809 0 327700 -380.18809 -380.18809 0.00966669 0.0090592544 -0.0082828605 0.028223676 -380.18809 0 327728 -380.18809 -380.18809 -0.0018006615 -0.0089630942 0.0072036135 -0.0036425039 -380.18809 0 Loop time of 1.37073 on 1 procs for 363 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 = -380.18686614 -380.188085614 -380.188085614 Force two-norm initial, final = 0.557705 2.64237e-05 Force max component initial, final = 0.489212 7.83062e-06 Final line search alpha, max atom move = 1 7.83062e-06 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1367 | 1.1367 | 1.1367 | 0.0 | 82.92 Neigh | 0.10236 | 0.10236 | 0.10236 | 0.0 | 7.47 Comm | 0.0702 | 0.0702 | 0.0702 | 0.0 | 5.12 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.03 Other | | 0.06098 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 327728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327728 -380.11251 -380.11251 142.22197 -190.37915 97.875791 519.16926 -380.11251 0 327800 -380.11364 -380.11364 -1.4186173 19.960258 -17.376961 -6.8391497 -380.11364 0 327900 -380.11366 -380.11366 -11.632171 -11.087599 -6.2154948 -17.59342 -380.11366 0 328000 -380.11366 -380.11366 -0.14592982 -0.17971421 -0.1353151 -0.12276014 -380.11366 0 328100 -380.11366 -380.11366 -0.0071674412 -0.014027904 -0.007092317 -0.000382102 -380.11366 0 328200 -380.11366 -380.11366 -2.868848e-06 0.00036472066 -0.00040263088 2.9303682e-05 -380.11366 0 328300 -380.11366 -380.11366 1.2599922e-07 3.8072027e-06 -2.8157247e-06 -6.1348042e-07 -380.11366 0 328400 -380.11366 -380.11366 -1.4613252e-08 -1.4701779e-08 -1.6951115e-08 -1.2186862e-08 -380.11366 0 328413 -380.11366 -380.11366 -8.045748e-10 9.2047377e-10 -1.5926624e-09 -1.7415358e-09 -380.11366 0 Loop time of 1.90685 on 1 procs for 685 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 = -380.112506739 -380.113658529 -380.113658529 Force two-norm initial, final = 0.503282 4.30993e-12 Force max component initial, final = 0.453492 1.52104e-12 Final line search alpha, max atom move = 1 1.52104e-12 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6065 | 1.6065 | 1.6065 | 0.0 | 84.25 Neigh | 0.12701 | 0.12701 | 0.12701 | 0.0 | 6.66 Comm | 0.028974 | 0.028974 | 0.028974 | 0.0 | 1.52 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.04 Other | | 0.1434 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 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 : 328413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328413 -380.05117 -380.05117 41.3347 -302.73827 77.618419 349.12395 -380.05117 0 328500 -380.05176 -380.05176 -12.986719 -6.1178268 -18.2124 -14.629931 -380.05176 0 328600 -380.05177 -380.05177 2.2345742 0.66752396 2.4130618 3.623137 -380.05177 0 328699 -380.05177 -380.05177 0.047827309 0.04151931 0.053437953 0.048524664 -380.05177 0 Loop time of 0.628284 on 1 procs for 286 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 = -380.05117463 -380.051766212 -380.051766212 Force two-norm initial, final = 0.417186 8.88502e-05 Force max component initial, final = 0.304992 4.66827e-05 Final line search alpha, max atom move = 1 4.66827e-05 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56 | 0.56 | 0.56 | 0.0 | 89.13 Neigh | 0.023527 | 0.023527 | 0.023527 | 0.0 | 3.74 Comm | 0.011957 | 0.011957 | 0.011957 | 0.0 | 1.90 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.05 Other | | 0.03245 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 328699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328699 -380.00501 -380.00501 -31.941375 -323.5025 43.773466 183.90491 -380.00501 0 328700 -380.00505 -380.00505 48.115489 17.751926 93.116676 33.477864 -380.00505 0 328800 -380.00521 -380.00521 -3.405498 -3.7483412 -8.7665367 2.2983839 -380.00521 0 328900 -380.00521 -380.00521 -1.3657094 -3.9352127 -1.323517 1.1616016 -380.00521 0 329000 -380.00521 -380.00521 0.053529861 0.02500565 0.086052792 0.04953114 -380.00521 0 329100 -380.00521 -380.00521 0.0038681699 0.010394085 0.0012233148 -1.2890305e-05 -380.00521 0 329158 -380.00521 -380.00521 -0.00040745247 -0.00029435086 2.6913925e-05 -0.00095492047 -380.00521 0 Loop time of 1.27383 on 1 procs for 459 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 = -380.005013114 -380.005214122 -380.005214122 Force two-norm initial, final = 0.330416 8.85407e-07 Force max component initial, final = 0.282619 8.34135e-07 Final line search alpha, max atom move = 1 8.34135e-07 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1494 | 1.1494 | 1.1494 | 0.0 | 90.23 Neigh | 0.012068 | 0.012068 | 0.012068 | 0.0 | 0.95 Comm | 0.019704 | 0.019704 | 0.019704 | 0.0 | 1.55 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.04 Other | | 0.09198 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329158 -379.97823 -379.97823 -38.164286 -184.786 5.3977602 64.895378 -379.97823 0 329200 -379.97827 -379.97827 2.7913294 2.1783712 3.5081941 2.687423 -379.97827 0 329300 -379.97827 -379.97827 1.2376562 0.69207947 3.2583059 -0.23741662 -379.97827 0 329400 -379.97827 -379.97827 0.0084870213 0.014428627 0.058871418 -0.047838981 -379.97827 0 329500 -379.97827 -379.97827 0.00013005672 0.00038561765 6.8746581e-05 -6.4194082e-05 -379.97827 0 329600 -379.97827 -379.97827 -1.5189363e-08 -7.249241e-08 6.378755e-08 -3.6863229e-08 -379.97827 0 329682 -379.97827 -379.97827 -1.9992406e-09 -2.5650113e-09 -1.6289015e-09 -1.803809e-09 -379.97827 0 Loop time of 1.98642 on 1 procs for 524 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 = -379.978233166 -379.978267687 -379.978267687 Force two-norm initial, final = 0.172029 3.95044e-12 Force max component initial, final = 0.161431 2.24099e-12 Final line search alpha, max atom move = 1 2.24099e-12 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7378 | 1.7378 | 1.7378 | 0.0 | 87.48 Neigh | 0.004668 | 0.004668 | 0.004668 | 0.0 | 0.23 Comm | 0.050752 | 0.050752 | 0.050752 | 0.0 | 2.55 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.04 Other | | 0.1924 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 329682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329682 -379.97412 -379.97412 -19.802998 10.307345 -31.60422 -38.112119 -379.97412 0 329700 -379.97414 -379.97414 0.50951543 -2.4270749 5.8990566 -1.9434354 -379.97414 0 329800 -379.97414 -379.97414 -0.74889236 -1.3454586 -0.023290093 -0.87792839 -379.97414 0 329900 -379.97414 -379.97414 0.3028625 0.18007354 0.26403869 0.46447528 -379.97414 0 330000 -379.97414 -379.97414 0.08128903 0.020878221 0.15654701 0.066441856 -379.97414 0 330100 -379.97414 -379.97414 0.010585929 -0.073716985 0.15173612 -0.046261348 -379.97414 0 330103 -379.97414 -379.97414 0.0033365894 0.034101943 0.025061737 -0.049153912 -379.97414 0 Loop time of 1.58047 on 1 procs for 421 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 = -379.974123344 -379.974140872 -379.974140872 Force two-norm initial, final = 0.0463787 5.87681e-05 Force max component initial, final = 0.0332943 4.29402e-05 Final line search alpha, max atom move = 1 4.29402e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4268 | 1.4268 | 1.4268 | 0.0 | 90.27 Neigh | 0.0080583 | 0.0080583 | 0.0080583 | 0.0 | 0.51 Comm | 0.018001 | 0.018001 | 0.018001 | 0.0 | 1.14 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.03 Other | | 0.127 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 330103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330103 -379.99314 -379.99314 -12.819261 175.26419 -66.453031 -147.26894 -379.99314 0 330200 -379.9933 -379.9933 -7.0701198 -3.2199089 -8.9297459 -9.0607047 -379.9933 0 330300 -379.9933 -379.9933 -0.0048922866 -0.24293711 0.38840559 -0.16014534 -379.9933 0 330400 -379.9933 -379.9933 0.0045836596 0.0070718549 0.0067529744 -7.3850467e-05 -379.9933 0 330500 -379.9933 -379.9933 6.0520667e-05 0.0019264617 4.9086846e-05 -0.0017939865 -379.9933 0 330600 -379.9933 -379.9933 -2.7192632e-08 -5.3264313e-08 -1.6369925e-09 -2.6676589e-08 -379.9933 0 330627 -379.9933 -379.9933 2.9684503e-09 1.1402544e-08 2.0366778e-09 -4.5338708e-09 -379.9933 0 Loop time of 1.42803 on 1 procs for 524 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 = -379.993141069 -379.993302544 -379.993302544 Force two-norm initial, final = 0.212096 1.21341e-11 Force max component initial, final = 0.153106 9.95964e-12 Final line search alpha, max atom move = 1 9.95964e-12 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2449 | 1.2449 | 1.2449 | 0.0 | 87.17 Neigh | 0.060442 | 0.060442 | 0.060442 | 0.0 | 4.23 Comm | 0.02324 | 0.02324 | 0.02324 | 0.0 | 1.63 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.04 Other | | 0.09871 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 330627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330627 -380.0337 -380.0337 -54.980322 208.74515 -92.944849 -280.74127 -380.0337 0 330700 -380.03422 -380.03422 -3.7144716 5.1323222 -20.373474 4.0977375 -380.03422 0 330800 -380.03424 -380.03424 -0.58872427 -0.59384348 -0.50725335 -0.66507598 -380.03424 0 330900 -380.03424 -380.03424 -0.08261005 -0.072057421 -0.051549826 -0.1242229 -380.03424 0 331000 -380.03424 -380.03424 -0.15419789 -0.55537176 -0.217759 0.31053709 -380.03424 0 331100 -380.03424 -380.03424 -0.012616283 0.010600634 -0.015556246 -0.032893238 -380.03424 0 331200 -380.03424 -380.03424 0.00041889023 0.00025202394 0.00043490564 0.0005697411 -380.03424 0 331300 -380.03424 -380.03424 -6.6573689e-06 -8.1254557e-06 -2.6713934e-07 -1.1579512e-05 -380.03424 0 331400 -380.03424 -380.03424 -4.9966973e-08 -1.5408636e-07 -4.8338308e-08 5.2523753e-08 -380.03424 0 331406 -380.03424 -380.03424 9.3300201e-09 1.1388844e-08 8.4847075e-09 8.1165082e-09 -380.03424 0 Loop time of 2.70061 on 1 procs for 779 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 = -380.03369614 -380.034237491 -380.034237491 Force two-norm initial, final = 0.324354 1.60808e-11 Force max component initial, final = 0.24524 9.9466e-12 Final line search alpha, max atom move = 1 9.9466e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3476 | 2.3476 | 2.3476 | 0.0 | 86.93 Neigh | 0.078083 | 0.078083 | 0.078083 | 0.0 | 2.89 Comm | 0.07873 | 0.07873 | 0.07873 | 0.0 | 2.92 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.04 Other | | 0.195 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 331406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331406 -380.09445 -380.09445 -130.48378 132.2176 -107.23408 -416.43487 -380.09445 0 331500 -380.09556 -380.09556 -14.313911 -16.185328 -16.20898 -10.547425 -380.09556 0 331600 -380.09556 -380.09556 0.96876466 2.2386892 -0.094030653 0.76163542 -380.09556 0 331700 -380.09556 -380.09556 -0.021815683 -0.17792716 0.28575363 -0.17327352 -380.09556 0 331800 -380.09556 -380.09556 0.10131199 0.047412574 0.14128037 0.11524303 -380.09556 0 331900 -380.09556 -380.09556 0.00084847749 -0.0072237813 0.0083612887 0.0014079251 -380.09556 0 331912 -380.09556 -380.09556 0.003269959 0.012386127 -0.010428528 0.0078522782 -380.09556 0 Loop time of 1.75959 on 1 procs for 506 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.094449188 -380.095562691 -380.095562691 Force two-norm initial, final = 0.406226 1.58279e-05 Force max component initial, final = 0.363741 1.08161e-05 Final line search alpha, max atom move = 1 1.08161e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4996 | 1.4996 | 1.4996 | 0.0 | 85.22 Neigh | 0.061369 | 0.061369 | 0.061369 | 0.0 | 3.49 Comm | 0.039955 | 0.039955 | 0.039955 | 0.0 | 2.27 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.04 Other | | 0.1579 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 331912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331912 -380.17123 -380.17123 -100.1958 238.75553 -106.56179 -432.78114 -380.17123 0 332000 -380.17235 -380.17235 -0.99131105 3.7128009 -3.6519281 -3.034806 -380.17235 0 332100 -380.17236 -380.17236 -4.5659926 -2.6843554 -5.5061932 -5.5074293 -380.17236 0 332200 -380.17236 -380.17236 2.9558862 0.97431648 3.541821 4.3515211 -380.17236 0 332300 -380.17236 -380.17236 0.2062061 0.16061771 0.28873764 0.16926295 -380.17236 0 332400 -380.17236 -380.17236 -0.0012744846 0.012024672 -0.021009586 0.0051614604 -380.17236 0 332500 -380.17236 -380.17236 1.2145018e-05 0.00010271438 -6.4382359e-05 -1.8969715e-06 -380.17236 0 332600 -380.17236 -380.17236 7.535498e-06 1.6403472e-05 -3.2869659e-06 9.4899876e-06 -380.17236 0 332679 -380.17236 -380.17236 2.8244959e-07 3.9006079e-07 2.1817069e-07 2.391173e-07 -380.17236 0 Loop time of 2.04155 on 1 procs for 767 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 = -380.171228685 -380.172360767 -380.172360767 Force two-norm initial, final = 0.453684 4.47587e-10 Force max component initial, final = 0.377955 3.4054e-10 Final line search alpha, max atom move = 1 3.4054e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.796 | 1.796 | 1.796 | 0.0 | 87.97 Neigh | 0.048199 | 0.048199 | 0.048199 | 0.0 | 2.36 Comm | 0.070951 | 0.070951 | 0.070951 | 0.0 | 3.48 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.04 Other | | 0.1253 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332679 -380.2535 -380.2535 -7.7129466 412.37825 -112.66689 -322.8502 -380.2535 0 332700 -380.254 -380.254 -7.0263733 -24.975839 28.244751 -24.348033 -380.254 0 332800 -380.25412 -380.25412 4.4273804 9.8056043 1.0802762 2.3962606 -380.25412 0 332900 -380.25412 -380.25412 1.2623435 0.37836714 1.5501113 1.8585521 -380.25412 0 333000 -380.25412 -380.25412 0.22377192 0.21765225 0.18383195 0.26983156 -380.25412 0 333100 -380.25412 -380.25412 4.693616e-05 5.8196474e-05 4.0836169e-05 4.1775838e-05 -380.25412 0 333132 -380.25412 -380.25412 -1.2238425e-06 3.2548552e-06 1.2649737e-06 -8.1913562e-06 -380.25412 0 Loop time of 1.85013 on 1 procs for 453 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 = -380.253498147 -380.254120963 -380.254120963 Force two-norm initial, final = 0.473925 1.69478e-08 Force max component initial, final = 0.360086 7.15387e-09 Final line search alpha, max atom move = 1 7.15387e-09 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5786 | 1.5786 | 1.5786 | 0.0 | 85.32 Neigh | 0.083839 | 0.083839 | 0.083839 | 0.0 | 4.53 Comm | 0.033916 | 0.033916 | 0.033916 | 0.0 | 1.83 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.03 Other | | 0.1531 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 333132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333132 -380.3298 -380.3298 63.496539 487.34676 -145.185 -151.67215 -380.3298 0 333200 -380.32999 -380.32999 -3.1568826 -6.5384907 -3.4634038 0.53124672 -380.32999 0 333300 -380.32999 -380.32999 -0.86916634 -1.4240907 -0.51373012 -0.66967814 -380.32999 0 333400 -380.32999 -380.32999 -0.470509 -0.58336822 -0.29689639 -0.53126238 -380.32999 0 333500 -380.32999 -380.32999 -0.68604373 -0.49663541 -0.70146938 -0.8600264 -380.32999 0 333600 -380.32999 -380.32999 -0.059290523 -0.094605575 -0.039341062 -0.043924933 -380.32999 0 333700 -380.32999 -380.32999 -1.1873246e-05 -0.00052580246 0.00050914182 -1.8959102e-05 -380.32999 0 333735 -380.32999 -380.32999 1.5434816e-05 1.5161554e-05 2.299412e-05 8.1487732e-06 -380.32999 0 Loop time of 2.08058 on 1 procs for 603 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 = -380.32980065 -380.329993967 -380.329993967 Force two-norm initial, final = 0.464553 3.5871e-08 Force max component initial, final = 0.425529 2.00816e-08 Final line search alpha, max atom move = 1 2.00816e-08 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8408 | 1.8408 | 1.8408 | 0.0 | 88.47 Neigh | 0.045516 | 0.045516 | 0.045516 | 0.0 | 2.19 Comm | 0.026367 | 0.026367 | 0.026367 | 0.0 | 1.27 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.03 Other | | 0.1671 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 333735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333735 -380.39145 -380.39145 118.12954 534.32988 -181.02634 1.0850622 -380.39145 0 333800 -380.39156 -380.39156 1.3586387 1.7935668 -0.22457374 2.5069231 -380.39156 0 333900 -380.39156 -380.39156 0.029424206 0.034396651 -0.00029622871 0.054172195 -380.39156 0 334000 -380.39156 -380.39156 0.052503248 0.039311227 0.062862868 0.05533565 -380.39156 0 334100 -380.39156 -380.39156 2.0831908e-06 -5.6461029e-05 8.0110169e-05 -1.7399568e-05 -380.39156 0 334136 -380.39156 -380.39156 2.296101e-06 2.318649e-05 2.6661833e-05 -4.296002e-05 -380.39156 0 Loop time of 1.40232 on 1 procs for 401 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 = -380.391453879 -380.391561205 -380.391561205 Force two-norm initial, final = 0.492768 8.22004e-08 Force max component initial, final = 0.466567 3.75165e-08 Final line search alpha, max atom move = 1 3.75165e-08 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2731 | 1.2731 | 1.2731 | 0.0 | 90.79 Neigh | 0.0032046 | 0.0032046 | 0.0032046 | 0.0 | 0.23 Comm | 0.017279 | 0.017279 | 0.017279 | 0.0 | 1.23 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.04 Other | | 0.1081 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 334136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334136 -380.43302 -380.43302 121.53003 508.01078 -235.91534 92.494666 -380.43302 0 334200 -380.43317 -380.43317 -3.0914829 8.5811901 -3.4779992 -14.37764 -380.43317 0 334300 -380.43317 -380.43317 0.3895302 -0.050444988 0.25560384 0.96343173 -380.43317 0 334400 -380.43317 -380.43317 0.046390976 0.43499144 0.0084109325 -0.30422945 -380.43317 0 334500 -380.43317 -380.43317 0.019447784 -0.081620075 0.16070619 -0.020742766 -380.43317 0 334600 -380.43317 -380.43317 0.040961609 -0.20992063 0.06935168 0.26345378 -380.43317 0 334700 -380.43317 -380.43317 0.0031778993 0.0023417238 0.0081935929 -0.0010016187 -380.43317 0 334800 -380.43317 -380.43317 0.0041651219 0.0084703119 0.0049836663 -0.00095861243 -380.43317 0 334900 -380.43317 -380.43317 0.0038858916 -0.00065594258 0.0066185366 0.0056950809 -380.43317 0 335000 -380.43317 -380.43317 3.2448544e-05 2.3428675e-05 4.2008104e-05 3.1908854e-05 -380.43317 0 335100 -380.43317 -380.43317 1.9582211e-06 1.38709e-05 6.112239e-06 -1.4108475e-05 -380.43317 0 335200 -380.43317 -380.43317 -1.379691e-07 -2.1036133e-07 -1.1469109e-07 -8.8854881e-08 -380.43317 0 335217 -380.43317 -380.43317 3.0671589e-08 1.4676205e-08 2.6842298e-08 5.0496262e-08 -380.43317 0 Loop time of 3.48333 on 1 procs for 1081 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 = -380.433023857 -380.433168158 -380.433168158 Force two-norm initial, final = 0.496354 5.30544e-11 Force max component initial, final = 0.443621 4.40993e-11 Final line search alpha, max atom move = 1 4.40993e-11 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.112 | 3.112 | 3.112 | 0.0 | 89.34 Neigh | 0.015085 | 0.015085 | 0.015085 | 0.0 | 0.43 Comm | 0.10282 | 0.10282 | 0.10282 | 0.0 | 2.95 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.0013723 | 0.0013723 | 0.0013723 | 0.0 | 0.04 Other | | 0.2518 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 335217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335217 -380.45156 -380.45156 80.25728 404.18925 -290.9292 127.5118 -380.45156 0 335300 -380.45171 -380.45171 -0.15504112 -0.62288063 -1.9476506 2.1054079 -380.45171 0 335400 -380.45171 -380.45171 0.54357611 2.6830303 -2.5894512 1.5371493 -380.45171 0 335500 -380.45171 -380.45171 -0.24272949 -0.73710938 -0.093262549 0.10218347 -380.45171 0 335600 -380.45171 -380.45171 0.015763413 0.011699632 0.016695446 0.018895161 -380.45171 0 335700 -380.45171 -380.45171 0.0032724018 0.0033322154 0.0024645536 0.0040204364 -380.45171 0 335800 -380.45171 -380.45171 2.1900738e-06 5.1337867e-06 -1.8605989e-06 3.2970337e-06 -380.45171 0 335882 -380.45171 -380.45171 1.5990623e-06 4.6938355e-06 -8.349174e-07 9.3826866e-07 -380.45171 0 Loop time of 1.8919 on 1 procs for 665 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 = -380.451558522 -380.451711067 -380.451711067 Force two-norm initial, final = 0.449737 4.27139e-09 Force max component initial, final = 0.35299 4.09845e-09 Final line search alpha, max atom move = 1 4.09845e-09 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7222 | 1.7222 | 1.7222 | 0.0 | 91.03 Neigh | 0.014757 | 0.014757 | 0.014757 | 0.0 | 0.78 Comm | 0.048953 | 0.048953 | 0.048953 | 0.0 | 2.59 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.04 Other | | 0.1051 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 335882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335882 -380.44672 -380.44672 52.115098 292.11541 -287.01686 151.24674 -380.44672 0 335900 -380.44686 -380.44686 -10.574347 -11.391296 -5.1276069 -15.204138 -380.44686 0 336000 -380.44687 -380.44687 -4.6682006 -1.7627219 -10.375569 -1.8663113 -380.44687 0 336100 -380.44688 -380.44688 0.93609051 3.3051878 -0.24926509 -0.24765115 -380.44688 0 336200 -380.44688 -380.44688 -0.016216911 -0.023898002 -0.015382263 -0.0093704693 -380.44688 0 336300 -380.44688 -380.44688 4.4096205e-05 6.5162757e-06 3.8266653e-05 8.7505687e-05 -380.44688 0 336380 -380.44688 -380.44688 3.6165614e-06 2.4450621e-06 4.7679352e-06 3.6366868e-06 -380.44688 0 Loop time of 0.926363 on 1 procs for 498 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 = -380.446716411 -380.446875423 -380.446875423 Force two-norm initial, final = 0.382426 5.70945e-09 Force max component initial, final = 0.25513 4.16546e-09 Final line search alpha, max atom move = 1 4.16546e-09 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81068 | 0.81068 | 0.81068 | 0.0 | 87.51 Neigh | 0.036456 | 0.036456 | 0.036456 | 0.0 | 3.94 Comm | 0.020635 | 0.020635 | 0.020635 | 0.0 | 2.23 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.06 Other | | 0.05788 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336380 -380.42002 -380.42002 35.009566 165.83739 -243.41918 182.61049 -380.42002 0 336400 -380.42018 -380.42018 37.24189 36.347293 45.320489 30.057888 -380.42018 0 336500 -380.42021 -380.42021 0.17984163 -0.10241496 0.34681546 0.29512441 -380.42021 0 336600 -380.42021 -380.42021 -0.03139252 -0.066964414 0.28985285 -0.31706599 -380.42021 0 336700 -380.42021 -380.42021 0.0095527745 0.010401374 0.011618132 0.0066388177 -380.42021 0 336800 -380.42021 -380.42021 9.9585379e-09 6.9037403e-08 2.1222963e-08 -6.0384752e-08 -380.42021 0 336900 -380.42021 -380.42021 -2.3792243e-09 -3.3527105e-09 -1.6307842e-09 -2.1541782e-09 -380.42021 0 336943 -380.42021 -380.42021 1.2962439e-09 2.1109541e-09 2.9463595e-09 -1.1685821e-09 -380.42021 0 Loop time of 1.14533 on 1 procs for 563 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 = -380.420024115 -380.420205701 -380.420205701 Force two-norm initial, final = 0.304687 3.7044e-12 Force max component initial, final = 0.212612 2.57406e-12 Final line search alpha, max atom move = 1 2.57406e-12 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99715 | 0.99715 | 0.99715 | 0.0 | 87.06 Neigh | 0.041208 | 0.041208 | 0.041208 | 0.0 | 3.60 Comm | 0.022783 | 0.022783 | 0.022783 | 0.0 | 1.99 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.05 Other | | 0.08342 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 336943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336943 -380.37344 -380.37344 27.056533 42.23571 -180.85222 219.7861 -380.37344 0 337000 -380.37365 -380.37365 -10.215957 -6.7320908 -12.250493 -11.665286 -380.37365 0 337100 -380.37366 -380.37366 -0.74752371 -0.57542136 -0.58355186 -1.0835979 -380.37366 0 337200 -380.37366 -380.37366 -0.026996685 0.034774384 0.036184308 -0.15194875 -380.37366 0 337300 -380.37366 -380.37366 0.093576786 0.093718126 0.10892523 0.078087 -380.37366 0 337400 -380.37366 -380.37366 -1.3650923e-05 3.2914234e-06 -3.8580542e-05 -5.6636505e-06 -380.37366 0 337500 -380.37366 -380.37366 -1.0663528e-07 -7.3643356e-06 7.3952232e-07 6.3049074e-06 -380.37366 0 337600 -380.37366 -380.37366 5.1683023e-09 -5.0565999e-09 6.4042388e-08 -4.3480881e-08 -380.37366 0 337633 -380.37366 -380.37366 1.7511391e-08 2.4737943e-08 -2.0333765e-09 2.9829608e-08 -380.37366 0 Loop time of 2.18033 on 1 procs for 690 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 = -380.373440811 -380.37365665 -380.37365665 Force two-norm initial, final = 0.254602 5.9326e-11 Force max component initial, final = 0.191979 2.60531e-11 Final line search alpha, max atom move = 1 2.60531e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9695 | 1.9695 | 1.9695 | 0.0 | 90.33 Neigh | 0.031957 | 0.031957 | 0.031957 | 0.0 | 1.47 Comm | 0.028683 | 0.028683 | 0.028683 | 0.0 | 1.32 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.04 Other | | 0.1492 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 337633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337633 -380.30877 -380.30877 13.059985 -87.060763 -115.43657 241.67729 -380.30877 0 337700 -380.309 -380.309 -0.45367108 3.8547428 -6.2321019 1.0163458 -380.309 0 337800 -380.30901 -380.30901 1.3843392 2.1721024 2.0120514 -0.031136222 -380.30901 0 337900 -380.30901 -380.30901 1.1893971 2.0715791 1.2655277 0.23108466 -380.30901 0 338000 -380.30901 -380.30901 -0.95814832 -0.61139901 -0.88573583 -1.3773101 -380.30901 0 338100 -380.30901 -380.30901 -0.00250017 -0.024178758 0.0085082951 0.0081699531 -380.30901 0 338200 -380.30901 -380.30901 1.7417243e-05 -0.0004444616 -0.00017628132 0.00067299465 -380.30901 0 338300 -380.30901 -380.30901 -4.1770431e-07 2.4475646e-07 -1.8881017e-05 1.7383148e-05 -380.30901 0 338400 -380.30901 -380.30901 -5.6212198e-07 -5.322807e-07 -4.7428128e-07 -6.7980397e-07 -380.30901 0 338500 -380.30901 -380.30901 4.8353411e-10 -3.7979488e-09 3.646753e-09 1.6017981e-09 -380.30901 0 338561 -380.30901 -380.30901 1.2629478e-09 -2.5149979e-09 7.7321983e-10 5.5306213e-09 -380.30901 0 Loop time of 3.50255 on 1 procs for 928 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.308771178 -380.309008062 -380.309008062 Force two-norm initial, final = 0.250085 5.52655e-12 Force max component initial, final = 0.211111 4.83055e-12 Final line search alpha, max atom move = 1 4.83055e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1289 | 3.1289 | 3.1289 | 0.0 | 89.33 Neigh | 0.085783 | 0.085783 | 0.085783 | 0.0 | 2.45 Comm | 0.0505 | 0.0505 | 0.0505 | 0.0 | 1.44 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.01 Modify | 0.0011592 | 0.0011592 | 0.0011592 | 0.0 | 0.03 Other | | 0.236 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 338561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338561 -380.22719 -380.22719 3.9846992 -197.28799 -56.989909 266.232 -380.22719 0 338600 -380.22747 -380.22747 -6.2074105 -3.9747915 -11.670524 -2.9769157 -380.22747 0 338700 -380.22749 -380.22749 -0.10720956 -0.39670421 -0.050422495 0.12549803 -380.22749 0 338800 -380.22749 -380.22749 -0.14912249 -0.79119196 0.2583989 0.085425607 -380.22749 0 338900 -380.22749 -380.22749 0.0037877607 -0.019418543 0.019860726 0.010921099 -380.22749 0 338924 -380.22749 -380.22749 -0.031864204 -0.024051122 -0.019621069 -0.051920421 -380.22749 0 Loop time of 1.27917 on 1 procs for 363 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.227186131 -380.227486592 -380.227486592 Force two-norm initial, final = 0.298627 5.30149e-05 Force max component initial, final = 0.232567 4.53489e-05 Final line search alpha, max atom move = 1 4.53489e-05 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0791 | 1.0791 | 1.0791 | 0.0 | 84.36 Neigh | 0.055646 | 0.055646 | 0.055646 | 0.0 | 4.35 Comm | 0.032828 | 0.032828 | 0.032828 | 0.0 | 2.57 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.04 Other | | 0.1111 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 338924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338924 -380.12966 -380.12966 5.8123335 -289.66518 -13.567877 320.67005 -380.12966 0 339000 -380.13017 -380.13017 -25.987685 -34.811243 -3.4773596 -39.674453 -380.13017 0 339100 -380.13018 -380.13018 -0.22899943 0.52482561 -1.0108028 -0.20102109 -380.13018 0 339200 -380.13018 -380.13018 -0.032179148 -0.013989058 0.06528483 -0.14783322 -380.13018 0 339300 -380.13018 -380.13018 -0.18839068 -0.26078717 -0.16712942 -0.13725544 -380.13018 0 339305 -380.13018 -380.13018 0.0066924492 0.016164354 -0.0052971428 0.0092101359 -380.13018 0 Loop time of 0.73514 on 1 procs for 381 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 = -380.129660724 -380.13017757 -380.13017757 Force two-norm initial, final = 0.385078 4.58226e-05 Force max component initial, final = 0.280127 1.41239e-05 Final line search alpha, max atom move = 1 1.41239e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6389 | 0.6389 | 0.6389 | 0.0 | 86.91 Neigh | 0.036888 | 0.036888 | 0.036888 | 0.0 | 5.02 Comm | 0.016088 | 0.016088 | 0.016088 | 0.0 | 2.19 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.06 Other | | 0.04276 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 339305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339305 -380.01805 -380.01805 -0.55003708 -403.62125 4.2500179 397.72112 -380.01805 0 339400 -380.01901 -380.01901 -5.8530625 -6.8520033 3.5450363 -14.252221 -380.01901 0 339500 -380.01901 -380.01901 -0.79309168 -0.10915019 0.22129463 -2.4914195 -380.01901 0 339600 -380.01901 -380.01901 0.11890829 1.3723101 1.0021173 -2.0177025 -380.01901 0 339700 -380.01901 -380.01901 0.023760835 -0.090770796 0.084303886 0.077749415 -380.01901 0 339714 -380.01901 -380.01901 0.026658281 -0.052700685 0.077309723 0.055365806 -380.01901 0 Loop time of 1.70399 on 1 procs for 409 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.018048346 -380.019013597 -380.019013597 Force two-norm initial, final = 0.506122 0.000105557 Force max component initial, final = 0.352598 6.75321e-05 Final line search alpha, max atom move = 1 6.75321e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4158 | 1.4158 | 1.4158 | 0.0 | 83.09 Neigh | 0.17221 | 0.17221 | 0.17221 | 0.0 | 10.11 Comm | 0.022985 | 0.022985 | 0.022985 | 0.0 | 1.35 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.03 Other | | 0.09239 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 Neighbor list builds = 106 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339714 -379.89647 -379.89647 15.789475 -447.48065 28.55684 466.29224 -379.89647 0 339800 -379.898 -379.898 1.7513882 2.7048255 0.64173945 1.9075997 -379.898 0 339900 -379.898 -379.898 -0.10125633 0.74215441 -1.3449815 0.29905811 -379.898 0 339921 -379.898 -379.898 -0.207679 -0.13603557 -0.29558702 -0.19141442 -379.898 0 Loop time of 0.737009 on 1 procs for 207 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 = -379.896468606 -379.897999483 -379.897999483 Force two-norm initial, final = 0.580821 0.000366709 Force max component initial, final = 0.407357 0.000258211 Final line search alpha, max atom move = 1 0.000258211 Iterations, force evaluations = 207 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63909 | 0.63909 | 0.63909 | 0.0 | 86.71 Neigh | 0.053167 | 0.053167 | 0.053167 | 0.0 | 7.21 Comm | 0.011932 | 0.011932 | 0.011932 | 0.0 | 1.62 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.03 Other | | 0.03252 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 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 : 339921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339921 -379.77283 -379.77283 79.634963 -353.99268 75.266872 517.6307 -379.77283 0 340000 -379.77488 -379.77488 -48.402282 -50.858273 -45.786737 -48.561836 -379.77488 0 340100 -379.77489 -379.77489 -1.3373559 -0.74693062 -1.6229618 -1.6421752 -379.77489 0 340200 -379.77489 -379.77489 -0.452298 -0.10789377 -0.32720746 -0.92179277 -379.77489 0 340300 -379.77489 -379.77489 0.18617047 0.11804956 0.21226893 0.2281929 -379.77489 0 340370 -379.77489 -379.77489 0.00015596903 0.00036407069 0.0009846948 -0.00088085841 -379.77489 0 Loop time of 1.41451 on 1 procs for 449 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 = -379.772829011 -379.77489099 -379.77489099 Force two-norm initial, final = 0.573126 1.98907e-06 Force max component initial, final = 0.452232 8.60295e-07 Final line search alpha, max atom move = 1 8.60295e-07 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2471 | 1.2471 | 1.2471 | 0.0 | 88.17 Neigh | 0.044374 | 0.044374 | 0.044374 | 0.0 | 3.14 Comm | 0.023866 | 0.023866 | 0.023866 | 0.0 | 1.69 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.04 Other | | 0.09841 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35895 ave 35895 max 35895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35895 Ave neighs/atom = 309.44 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 : 340370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340370 -379.65717 -379.65717 154.04493 -203.26279 118.53713 546.86043 -379.65717 0 340400 -379.65945 -379.65945 -13.617519 -24.973023 -49.864538 33.985003 -379.65945 0 340500 -379.65957 -379.65957 -0.6146903 -0.85609666 -1.7464497 0.75847547 -379.65957 0 340600 -379.65957 -379.65957 2.0689711 4.253314 0.83830259 1.1152967 -379.65957 0 340700 -379.65957 -379.65957 -0.052424341 0.014766201 -0.060753217 -0.11128601 -379.65957 0 340800 -379.65957 -379.65957 0.001002073 0.00055308231 0.0010024185 0.0014507183 -379.65957 0 340900 -379.65957 -379.65957 1.5343416e-06 1.6300378e-06 1.5464787e-06 1.4265083e-06 -379.65957 0 341000 -379.65957 -379.65957 -1.1298527e-08 -4.9188888e-09 -1.8654199e-08 -1.0322492e-08 -379.65957 0 341006 -379.65957 -379.65957 1.3990459e-09 -1.4515798e-08 5.9077948e-09 1.2805141e-08 -379.65957 0 Loop time of 2.27812 on 1 procs for 636 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 = -379.65717447 -379.659566824 -379.659566824 Force two-norm initial, final = 0.544868 2.08051e-11 Force max component initial, final = 0.477831 1.26882e-11 Final line search alpha, max atom move = 1 1.26882e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9811 | 1.9811 | 1.9811 | 0.0 | 86.96 Neigh | 0.0566 | 0.0566 | 0.0566 | 0.0 | 2.48 Comm | 0.064952 | 0.064952 | 0.064952 | 0.0 | 2.85 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.04 Other | | 0.1743 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35887 ave 35887 max 35887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35887 Ave neighs/atom = 309.371 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 : 341006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341006 -379.55865 -379.55865 188.24068 -108.46261 134.91458 538.27008 -379.55865 0 341100 -379.56093 -379.56093 -0.57766958 -1.6494409 3.4913005 -3.5748684 -379.56093 0 341200 -379.56093 -379.56093 0.007173901 0.58974865 0.22203234 -0.79025929 -379.56093 0 341300 -379.56093 -379.56093 -0.0034512056 0.023758183 0.0045713772 -0.038683177 -379.56093 0 341400 -379.56093 -379.56093 -4.9025425e-05 -0.0019772495 0.0012202051 0.00060996815 -379.56093 0 341500 -379.56093 -379.56093 -1.4897375e-09 -1.1623946e-08 4.3736032e-10 6.7173738e-09 -379.56093 0 341546 -379.56093 -379.56093 -1.1105408e-08 -7.5517508e-09 -4.7619248e-09 -2.1002548e-08 -379.56093 0 Loop time of 1.76109 on 1 procs for 540 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 = -379.558654952 -379.560928296 -379.560928296 Force two-norm initial, final = 0.516356 2.06273e-11 Force max component initial, final = 0.470428 1.83553e-11 Final line search alpha, max atom move = 1 1.83553e-11 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.508 | 1.508 | 1.508 | 0.0 | 85.63 Neigh | 0.081471 | 0.081471 | 0.081471 | 0.0 | 4.63 Comm | 0.025531 | 0.025531 | 0.025531 | 0.0 | 1.45 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.04 Other | | 0.1453 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35907 ave 35907 max 35907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35907 Ave neighs/atom = 309.543 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 : 341546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341546 -379.48212 -379.48212 123.79498 -203.26065 116.45425 458.19134 -379.48212 0 341600 -379.48355 -379.48355 22.121057 26.047298 53.057021 -12.741147 -379.48355 0 341700 -379.48361 -379.48361 3.8196044 2.9630319 3.3495524 5.1462288 -379.48361 0 341800 -379.48361 -379.48361 0.26837675 0.71099273 0.29394133 -0.19980381 -379.48361 0 341900 -379.48361 -379.48361 1.4058221 1.0510959 1.873437 1.2929333 -379.48361 0 342000 -379.48361 -379.48361 0.067144713 -0.15666689 0.25529334 0.10280769 -379.48361 0 342100 -379.48361 -379.48361 -0.0083105495 -0.017474095 0.071057013 -0.078514567 -379.48361 0 342200 -379.48361 -379.48361 0.064509729 0.036499363 0.054170805 0.10285902 -379.48361 0 342300 -379.48361 -379.48361 0.0008714127 0.0011786886 0.00093985395 0.00049569559 -379.48361 0 342400 -379.48361 -379.48361 -1.0341515e-07 -2.8056761e-06 9.7536025e-06 -7.2581718e-06 -379.48361 0 342500 -379.48361 -379.48361 1.4518003e-09 -1.9633951e-10 1.8682023e-08 -1.4130283e-08 -379.48361 0 342600 -379.48361 -379.48361 4.8359024e-10 -1.6277875e-09 1.0022046e-09 2.0763536e-09 -379.48361 0 342658 -379.48361 -379.48361 -1.2188419e-08 -1.1730121e-08 -1.1005506e-08 -1.3829629e-08 -379.48361 0 Loop time of 2.36303 on 1 procs for 1112 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.482115232 -379.483612774 -379.483612774 Force two-norm initial, final = 0.463646 1.88629e-11 Force max component initial, final = 0.400552 1.20892e-11 Final line search alpha, max atom move = 1 1.20892e-11 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1264 | 2.1264 | 2.1264 | 0.0 | 89.99 Neigh | 0.045311 | 0.045311 | 0.045311 | 0.0 | 1.92 Comm | 0.044169 | 0.044169 | 0.044169 | 0.0 | 1.87 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.0012143 | 0.0012143 | 0.0012143 | 0.0 | 0.05 Other | | 0.1457 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 342658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342658 -379.42698 -379.42698 36.628882 -328.63865 87.216614 351.30868 -379.42698 0 342700 -379.42766 -379.42766 -5.961285 -17.230063 30.096106 -30.749898 -379.42766 0 342800 -379.42772 -379.42772 4.3340939 1.0615763 6.1742516 5.7664538 -379.42772 0 342900 -379.42772 -379.42772 -0.0016804333 -0.056663816 1.6210707 -1.5694482 -379.42772 0 343000 -379.42772 -379.42772 -0.0037269767 -0.011964848 0.012940077 -0.01215616 -379.42772 0 343100 -379.42772 -379.42772 -0.00017933059 -0.00025816409 -0.00013390824 -0.00014591945 -379.42772 0 343200 -379.42772 -379.42772 5.8004036e-06 6.2476549e-06 7.4046189e-06 3.7489371e-06 -379.42772 0 343300 -379.42772 -379.42772 -6.7755821e-09 -4.5885492e-09 -2.0766279e-09 -1.3661569e-08 -379.42772 0 343323 -379.42772 -379.42772 2.5222829e-09 2.7809641e-09 4.0226086e-09 7.6327582e-10 -379.42772 0 Loop time of 1.85108 on 1 procs for 665 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 = -379.426983336 -379.42771747 -379.42771747 Force two-norm initial, final = 0.432823 5.86027e-12 Force max component initial, final = 0.307183 3.51748e-12 Final line search alpha, max atom move = 1 3.51748e-12 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6285 | 1.6285 | 1.6285 | 0.0 | 87.98 Neigh | 0.038519 | 0.038519 | 0.038519 | 0.0 | 2.08 Comm | 0.061143 | 0.061143 | 0.061143 | 0.0 | 3.30 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.04 Other | | 0.1219 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 343323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343323 -379.39432 -379.39432 43.151447 -216.79578 59.300022 286.9501 -379.39432 0 343400 -379.3947 -379.3947 -6.4945024 -3.9772334 -11.646601 -3.8596732 -379.3947 0 343500 -379.3947 -379.3947 -0.097091191 -1.5033027 0.99165015 0.22037898 -379.3947 0 343600 -379.3947 -379.3947 -0.0027373635 -0.00052810164 -0.0080660799 0.00038209107 -379.3947 0 343700 -379.3947 -379.3947 2.6852303e-07 -7.6937189e-06 8.2350081e-06 2.6427986e-07 -379.3947 0 343800 -379.3947 -379.3947 5.3311686e-09 -1.4617365e-07 7.7144195e-09 1.5445274e-07 -379.3947 0 343888 -379.3947 -379.3947 2.0483914e-09 1.7334397e-09 -6.3054092e-09 1.0717144e-08 -379.3947 0 Loop time of 1.55092 on 1 procs for 565 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 = -379.394324128 -379.394702355 -379.394702355 Force two-norm initial, final = 0.321383 1.12142e-11 Force max component initial, final = 0.250942 9.37147e-12 Final line search alpha, max atom move = 1 9.37147e-12 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3162 | 1.3162 | 1.3162 | 0.0 | 84.86 Neigh | 0.051187 | 0.051187 | 0.051187 | 0.0 | 3.30 Comm | 0.047753 | 0.047753 | 0.047753 | 0.0 | 3.08 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.04 Other | | 0.1351 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5948 ave 5948 max 5948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 343888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343888 -379.38692 -379.38692 82.052821 -0.92677695 28.665433 218.41981 -379.38692 0 343900 -379.38702 -379.38702 -4.224783 -0.66091127 0.82188549 -12.835323 -379.38702 0 344000 -379.38708 -379.38708 -2.5057886 -1.521526 -3.9740892 -2.0217505 -379.38708 0 344100 -379.38708 -379.38708 0.11194881 0.074031918 0.27066767 -0.0088531446 -379.38708 0 344136 -379.38708 -379.38708 0.02202717 0.018197619 0.029464092 0.018419798 -379.38708 0 Loop time of 0.645383 on 1 procs for 248 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 = -379.386924525 -379.387081779 -379.387081779 Force two-norm initial, final = 0.194007 9.62976e-05 Force max component initial, final = 0.191033 2.57729e-05 Final line search alpha, max atom move = 1 2.57729e-05 Iterations, force evaluations = 248 496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55428 | 0.55428 | 0.55428 | 0.0 | 85.88 Neigh | 0.033861 | 0.033861 | 0.033861 | 0.0 | 5.25 Comm | 0.014565 | 0.014565 | 0.014565 | 0.0 | 2.26 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.04 Other | | 0.04231 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 45 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344136 -379.40532 -379.40532 98.302328 198.54031 -6.847393 103.21407 -379.40532 0 344200 -379.40537 -379.40537 -0.14911409 -0.064667079 -1.4711544 1.0884792 -379.40537 0 344300 -379.40537 -379.40537 -0.0076082163 -0.10968298 -0.1401945 0.22705284 -379.40537 0 344400 -379.40537 -379.40537 0.037827545 0.037927004 0.039222975 0.036332654 -379.40537 0 344500 -379.40537 -379.40537 0.0035536901 0.019055309 -0.012854928 0.0044606895 -379.40537 0 344600 -379.40537 -379.40537 -5.9688781e-05 0.00017731254 -0.00010594787 -0.00025043101 -379.40537 0 344700 -379.40537 -379.40537 3.8191231e-07 4.0173431e-07 4.2565335e-07 3.1834926e-07 -379.40537 0 344800 -379.40537 -379.40537 1.0415332e-08 1.7216782e-09 7.9595512e-09 2.1564768e-08 -379.40537 0 344808 -379.40537 -379.40537 2.8906675e-09 2.1184966e-09 3.9278511e-09 2.6256548e-09 -379.40537 0 Loop time of 1.99988 on 1 procs for 672 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 = -379.40531857 -379.405369394 -379.405369394 Force two-norm initial, final = 0.196739 6.1774e-12 Force max component initial, final = 0.173666 3.43621e-12 Final line search alpha, max atom move = 1 3.43621e-12 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7595 | 1.7595 | 1.7595 | 0.0 | 87.98 Neigh | 0.040365 | 0.040365 | 0.040365 | 0.0 | 2.02 Comm | 0.078459 | 0.078459 | 0.078459 | 0.0 | 3.92 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.04 Other | | 0.1205 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 344808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344808 -379.44767 -379.44767 51.738253 289.30779 -49.076423 -85.016608 -379.44767 0 344900 -379.44793 -379.44793 -5.6386595 -18.475277 6.0907145 -4.5314161 -379.44793 0 345000 -379.44794 -379.44794 0.71416061 0.13806719 2.6539208 -0.64950618 -379.44794 0 345100 -379.44794 -379.44794 0.48473345 0.47191014 0.49541045 0.48687976 -379.44794 0 345200 -379.44794 -379.44794 -0.22824003 -0.28413738 -0.20633633 -0.19424639 -379.44794 0 345300 -379.44794 -379.44794 0.0074914952 0.0037887883 0.004554302 0.014131395 -379.44794 0 345400 -379.44794 -379.44794 4.2273456e-05 4.3052569e-05 8.729605e-05 -3.5282505e-06 -379.44794 0 345424 -379.44794 -379.44794 0.0008185974 0.00083075111 0.000965028 0.00066001311 -379.44794 0 Loop time of 1.52137 on 1 procs for 616 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 = -379.447670153 -379.447944396 -379.447944396 Force two-norm initial, final = 0.271468 1.26286e-06 Force max component initial, final = 0.25308 8.44228e-07 Final line search alpha, max atom move = 1 8.44228e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2776 | 1.2776 | 1.2776 | 0.0 | 83.98 Neigh | 0.062888 | 0.062888 | 0.062888 | 0.0 | 4.13 Comm | 0.066252 | 0.066252 | 0.066252 | 0.0 | 4.35 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.05 Other | | 0.1137 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 345424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345424 -379.51283 -379.51283 -96.620075 162.1142 -97.95675 -354.01767 -379.51283 0 345500 -379.51416 -379.51416 -9.8285438 -0.77709275 -22.959346 -5.7491922 -379.51416 0 345600 -379.51418 -379.51418 0.22399388 1.780362 0.19269815 -1.3010785 -379.51418 0 345700 -379.51419 -379.51419 -0.24666373 -0.62175904 0.82474178 -0.94297394 -379.51419 0 345800 -379.51419 -379.51419 0.29249859 1.2146292 -0.038327541 -0.29880593 -379.51419 0 345900 -379.51419 -379.51419 0.02142634 0.012648933 0.029226012 0.022404076 -379.51419 0 346000 -379.51419 -379.51419 0.0021103302 0.011702191 -0.0020327234 -0.0033384775 -379.51419 0 346005 -379.51419 -379.51419 -0.00051671772 -0.002411127 0.00048299894 0.00037797495 -379.51419 0 Loop time of 1.21461 on 1 procs for 581 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 = -379.512825851 -379.514187509 -379.514187509 Force two-norm initial, final = 0.365048 2.68474e-06 Force max component initial, final = 0.309676 2.10841e-06 Final line search alpha, max atom move = 1 2.10841e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0535 | 1.0535 | 1.0535 | 0.0 | 86.73 Neigh | 0.05712 | 0.05712 | 0.05712 | 0.0 | 4.70 Comm | 0.027216 | 0.027216 | 0.027216 | 0.0 | 2.24 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.05 Other | | 0.07597 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 346005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346005 -379.60351 -379.60351 -240.89934 -2.2670134 -123.68026 -596.75074 -379.60351 0 346100 -379.60651 -379.60651 -12.69446 -3.4270629 -16.33487 -18.321447 -379.60651 0 346200 -379.60654 -379.60654 3.052193 3.814578 2.0574294 3.2845716 -379.60654 0 346300 -379.60654 -379.60654 1.1284517 0.94912639 0.89098795 1.5452406 -379.60654 0 346400 -379.60654 -379.60654 -0.602249 0.45054934 -0.58194699 -1.6753493 -379.60654 0 346500 -379.60654 -379.60654 -0.02872654 -0.009231474 -0.032663954 -0.044284192 -379.60654 0 346541 -379.60654 -379.60654 -0.0013526687 -0.0024580279 0.0020295598 -0.0036295381 -379.60654 0 Loop time of 1.49104 on 1 procs for 536 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 = -379.603511774 -379.606544293 -379.606544293 Force two-norm initial, final = 0.553733 4.30449e-06 Force max component initial, final = 0.52188 3.17418e-06 Final line search alpha, max atom move = 1 3.17418e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2883 | 1.2883 | 1.2883 | 0.0 | 86.40 Neigh | 0.077982 | 0.077982 | 0.077982 | 0.0 | 5.23 Comm | 0.047606 | 0.047606 | 0.047606 | 0.0 | 3.19 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.05 Other | | 0.07636 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35899 ave 35899 max 35899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35899 Ave neighs/atom = 309.474 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346541 -379.71966 -379.71966 -235.1867 84.134744 -109.56075 -680.1341 -379.71966 0 346600 -379.72311 -379.72311 12.942501 15.981805 17.073099 5.772598 -379.72311 0 346700 -379.72319 -379.72319 0.92099492 0.29118894 0.68793968 1.7838561 -379.72319 0 346800 -379.72319 -379.72319 0.50389934 0.66883259 0.047100355 0.79576507 -379.72319 0 346900 -379.72319 -379.72319 -0.06116356 -0.092593466 -0.7568212 0.66592399 -379.72319 0 347000 -379.72319 -379.72319 0.043343446 0.084228385 -0.64488146 0.69068342 -379.72319 0 347100 -379.72319 -379.72319 -0.0084699414 0.057438498 -0.013518307 -0.069330015 -379.72319 0 347101 -379.72319 -379.72319 0.033559311 0.020425425 0.029701535 0.050550973 -379.72319 0 Loop time of 1.43931 on 1 procs for 560 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 = -379.719656673 -379.723189524 -379.723189524 Force two-norm initial, final = 0.630347 7.10134e-05 Force max component initial, final = 0.59456 4.41934e-05 Final line search alpha, max atom move = 1 4.41934e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2112 | 1.2112 | 1.2112 | 0.0 | 84.15 Neigh | 0.092137 | 0.092137 | 0.092137 | 0.0 | 6.40 Comm | 0.059918 | 0.059918 | 0.059918 | 0.0 | 4.16 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.05 Other | | 0.07522 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35903 ave 35903 max 35903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35903 Ave neighs/atom = 309.509 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 : 347101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347101 -379.85219 -379.85219 -133.42425 297.6991 -67.819808 -630.15204 -379.85219 0 347200 -379.85504 -379.85504 -0.82565473 0.75545797 -4.1229099 0.89048775 -379.85504 0 347300 -379.85506 -379.85506 -1.6678744 -2.1709841 -2.4490539 -0.38358528 -379.85506 0 347400 -379.85506 -379.85506 -1.2326344 -0.84512075 -1.2500465 -1.6027358 -379.85506 0 347500 -379.85506 -379.85506 -0.0030315958 0.0071830005 -0.00045768771 -0.0158201 -379.85506 0 347600 -379.85506 -379.85506 -0.0058256755 -0.0086821305 -0.0067907927 -0.0020041031 -379.85506 0 347700 -379.85506 -379.85506 0.0017546602 -0.00015104467 0.0019692293 0.003445796 -379.85506 0 347800 -379.85506 -379.85506 -8.1744861e-05 0.0012155907 -0.00047019579 -0.00099062952 -379.85506 0 347900 -379.85506 -379.85506 4.2654577e-07 -1.4477095e-06 2.5325124e-06 1.9483446e-07 -379.85506 0 348000 -379.85506 -379.85506 2.5490215e-08 -1.3666145e-08 4.8111918e-08 4.2024873e-08 -379.85506 0 348024 -379.85506 -379.85506 -2.521721e-08 -2.4210947e-08 -1.109206e-08 -4.0348624e-08 -379.85506 0 Loop time of 2.05478 on 1 procs for 923 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 = -379.852189591 -379.855056941 -379.855056941 Force two-norm initial, final = 0.633685 4.27573e-11 Force max component initial, final = 0.550663 3.52645e-11 Final line search alpha, max atom move = 1 3.52645e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7791 | 1.7791 | 1.7791 | 0.0 | 86.58 Neigh | 0.05705 | 0.05705 | 0.05705 | 0.0 | 2.78 Comm | 0.040556 | 0.040556 | 0.040556 | 0.0 | 1.97 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 0.05 Other | | 0.1767 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 348024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348024 -379.98791 -379.98791 -19.705089 471.76119 -16.510462 -514.36599 -379.98791 0 348100 -379.98977 -379.98977 -50.192206 -51.576478 -80.551646 -18.448495 -379.98977 0 348200 -379.98979 -379.98979 -0.5501489 0.063282084 -3.3610995 1.6473708 -379.98979 0 348300 -379.98979 -379.98979 -0.013353936 -0.016480651 0.0037516312 -0.027332789 -379.98979 0 348400 -379.98979 -379.98979 0.0066939681 0.00036873026 0.0050715221 0.014641652 -379.98979 0 348500 -379.98979 -379.98979 4.3695402e-07 -6.2850235e-06 9.4189762e-06 -1.8230906e-06 -379.98979 0 348600 -379.98979 -379.98979 2.2493349e-07 4.3212565e-08 1.2619292e-07 5.0539499e-07 -379.98979 0 348689 -379.98979 -379.98979 -1.6849062e-09 -6.6364821e-09 -7.2249492e-11 1.6540129e-09 -379.98979 0 Loop time of 1.70206 on 1 procs for 665 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 = -379.987905506 -379.989788639 -379.989788639 Force two-norm initial, final = 0.62598 1.02962e-11 Force max component initial, final = 0.449382 5.79549e-12 Final line search alpha, max atom move = 1 5.79549e-12 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4735 | 1.4735 | 1.4735 | 0.0 | 86.57 Neigh | 0.059386 | 0.059386 | 0.059386 | 0.0 | 3.49 Comm | 0.043669 | 0.043669 | 0.043669 | 0.0 | 2.57 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.05 Other | | 0.1245 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 348689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348689 -380.11551 -380.11551 35.250036 484.35118 16.147933 -394.749 -380.11551 0 348700 -380.11642 -380.11642 -7.5344416 -11.342728 3.0287794 -14.289377 -380.11642 0 348800 -380.11657 -380.11657 -10.815805 -1.7709747 -4.4200683 -26.256373 -380.11657 0 348900 -380.11657 -380.11657 -0.18557173 0.058875177 1.063524 -1.6791144 -380.11657 0 349000 -380.11657 -380.11657 0.52911581 0.44705378 0.31238451 0.82790914 -380.11657 0 349070 -380.11657 -380.11657 0.0031820366 0.14009578 0.027996368 -0.15854603 -380.11657 0 Loop time of 1.35147 on 1 procs for 381 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 = -380.115505082 -380.116572417 -380.116572417 Force two-norm initial, final = 0.556829 0.000187016 Force max component initial, final = 0.423123 0.000138535 Final line search alpha, max atom move = 1 0.000138535 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1869 | 1.1869 | 1.1869 | 0.0 | 87.82 Neigh | 0.087294 | 0.087294 | 0.087294 | 0.0 | 6.46 Comm | 0.016274 | 0.016274 | 0.016274 | 0.0 | 1.20 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.01 Modify | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.03 Other | | 0.06047 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 349070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349070 -380.22858 -380.22858 30.68903 373.74155 38.299157 -319.97361 -380.22858 0 349100 -380.22909 -380.22909 1.6867884 -7.1574879 8.2375638 3.9802892 -380.22909 0 349200 -380.22915 -380.22915 -1.8165444 -0.45479378 -2.2035142 -2.7913253 -380.22915 0 349300 -380.22915 -380.22915 0.10282876 -0.11499412 1.7314055 -1.3079251 -380.22915 0 349400 -380.22915 -380.22915 0.027866613 0.47858639 -0.29698986 -0.097996696 -380.22915 0 349500 -380.22915 -380.22915 -0.018512013 -0.0023717824 -0.026678135 -0.026486123 -380.22915 0 349600 -380.22915 -380.22915 -0.0056961909 -0.0018146616 -0.011642527 -0.0036313843 -380.22915 0 349668 -380.22915 -380.22915 -0.00030240731 -0.0010285126 0.00053310246 -0.00041181181 -380.22915 0 Loop time of 1.30753 on 1 procs for 598 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 = -380.2285796 -380.229151841 -380.229151841 Force two-norm initial, final = 0.437951 1.15663e-06 Force max component initial, final = 0.326491 8.98243e-07 Final line search alpha, max atom move = 1 8.98243e-07 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.132 | 1.132 | 1.132 | 0.0 | 86.57 Neigh | 0.076514 | 0.076514 | 0.076514 | 0.0 | 5.85 Comm | 0.024962 | 0.024962 | 0.024962 | 0.0 | 1.91 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.05 Other | | 0.07319 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 349668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349668 -380.32432 -380.32432 7.232054 260.93395 84.913062 -324.15085 -380.32432 0 349700 -380.32471 -380.32471 10.887455 15.141439 -3.4011872 20.922112 -380.32471 0 349800 -380.32475 -380.32475 -0.37230255 -3.638067 -0.30345938 2.8246187 -380.32475 0 349900 -380.32475 -380.32475 -0.42407849 -0.059930611 -0.67104767 -0.54125719 -380.32475 0 350000 -380.32475 -380.32475 -0.088540054 -0.062139469 0.11938185 -0.32286254 -380.32475 0 350100 -380.32475 -380.32475 -0.0012701319 0.0039030053 -0.0048033 -0.0029101009 -380.32475 0 350200 -380.32475 -380.32475 -7.461329e-06 -1.0721039e-05 -7.5715777e-06 -4.0913707e-06 -380.32475 0 350300 -380.32475 -380.32475 -1.0962683e-07 -1.4619164e-07 -1.0972801e-07 -7.2960831e-08 -380.32475 0 350351 -380.32475 -380.32475 -1.6391217e-08 -3.2895391e-08 -6.2912749e-10 -1.5649131e-08 -380.32475 0 Loop time of 1.78649 on 1 procs for 683 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 = -380.324317084 -380.324749669 -380.324749669 Force two-norm initial, final = 0.375622 3.37522e-11 Force max component initial, final = 0.283169 2.87304e-11 Final line search alpha, max atom move = 1 2.87304e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5738 | 1.5738 | 1.5738 | 0.0 | 88.09 Neigh | 0.084588 | 0.084588 | 0.084588 | 0.0 | 4.73 Comm | 0.035105 | 0.035105 | 0.035105 | 0.0 | 1.97 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.04 Other | | 0.09215 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 350351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350351 -380.40179 -380.40179 -21.626529 137.24985 145.12817 -347.25761 -380.40179 0 350400 -380.40218 -380.40218 -16.697294 -18.467014 -10.165569 -21.459298 -380.40218 0 350500 -380.40222 -380.40222 -1.6530291 -3.0428092 2.4414278 -4.357706 -380.40222 0 350600 -380.40222 -380.40222 -0.02379991 -0.024855882 0.034998727 -0.081542576 -380.40222 0 350700 -380.40222 -380.40222 -0.24984632 -0.30005783 -0.22827047 -0.22121065 -380.40222 0 350800 -380.40222 -380.40222 -0.002717598 -0.0019860534 -0.004540066 -0.0016266744 -380.40222 0 350900 -380.40222 -380.40222 0.00089684759 0.00068505295 0.00039862037 0.0016068695 -380.40222 0 351000 -380.40222 -380.40222 -1.3738928e-05 -2.6703724e-05 3.7488259e-05 -5.2001319e-05 -380.40222 0 351031 -380.40222 -380.40222 2.5931543e-05 3.3310922e-05 1.9767417e-05 2.4716291e-05 -380.40222 0 Loop time of 1.75638 on 1 procs for 680 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 = -380.401789149 -380.402222226 -380.402222226 Force two-norm initial, final = 0.354026 4.60263e-08 Force max component initial, final = 0.303348 2.90943e-08 Final line search alpha, max atom move = 1 2.90943e-08 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4077 | 1.4077 | 1.4077 | 0.0 | 80.15 Neigh | 0.1206 | 0.1206 | 0.1206 | 0.0 | 6.87 Comm | 0.076142 | 0.076142 | 0.076142 | 0.0 | 4.34 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.04 Other | | 0.1511 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35982 ave 35982 max 35982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35982 Ave neighs/atom = 310.19 Neighbor list builds = 117 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 : 351031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351031 -380.46002 -380.46002 -33.419462 8.6286818 209.88442 -318.77149 -380.46002 0 351100 -380.46038 -380.46038 -5.4241575 -11.685498 2.2196691 -6.8066431 -380.46038 0 351200 -380.4604 -380.4604 -1.0796914 -0.92235547 -2.581895 0.26517639 -380.4604 0 351300 -380.4604 -380.4604 -0.12990175 -0.12612659 -0.28980042 0.026221768 -380.4604 0 351400 -380.4604 -380.4604 0.00031713298 0.0038886943 0.0026368844 -0.0055741798 -380.4604 0 351500 -380.4604 -380.4604 -0.00030839702 0.0056274671 -0.0019355591 -0.0046170991 -380.4604 0 351600 -380.4604 -380.4604 -0.00012447295 0.00045846838 -0.0021478406 0.0013159534 -380.4604 0 351609 -380.4604 -380.4604 0.00045409864 0.00016641073 0.00047767354 0.00071821166 -380.4604 0 Loop time of 1.371 on 1 procs for 578 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 = -380.460016376 -380.460399295 -380.460399295 Force two-norm initial, final = 0.337089 8.238e-07 Force max component initial, final = 0.278451 6.27468e-07 Final line search alpha, max atom move = 1 6.27468e-07 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1955 | 1.1955 | 1.1955 | 0.0 | 87.20 Neigh | 0.030066 | 0.030066 | 0.030066 | 0.0 | 2.19 Comm | 0.023763 | 0.023763 | 0.023763 | 0.0 | 1.73 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.01 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.05 Other | | 0.1209 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36014 ave 36014 max 36014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36014 Ave neighs/atom = 310.466 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351609 -380.4974 -380.4974 -26.31716 -108.3066 269.06038 -239.70526 -380.4974 0 351700 -380.49766 -380.49766 -0.44073149 1.0530413 1.155458 -3.5306938 -380.49766 0 351800 -380.49766 -380.49766 -1.076993 -2.6073136 2.0657375 -2.6894027 -380.49766 0 351900 -380.49766 -380.49766 0.13097349 0.23370065 0.059799594 0.099420236 -380.49766 0 352000 -380.49766 -380.49766 0.020826164 -0.023905319 -0.049453873 0.13583768 -380.49766 0 352052 -380.49766 -380.49766 -0.0063606011 -0.034676037 -0.034131756 0.04972599 -380.49766 0 Loop time of 1.08685 on 1 procs for 443 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 = -380.497404691 -380.497658872 -380.497658872 Force two-norm initial, final = 0.331107 6.26271e-05 Force max component initial, final = 0.235016 4.34393e-05 Final line search alpha, max atom move = 1 4.34393e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94021 | 0.94021 | 0.94021 | 0.0 | 86.51 Neigh | 0.026797 | 0.026797 | 0.026797 | 0.0 | 2.47 Comm | 0.030901 | 0.030901 | 0.030901 | 0.0 | 2.84 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.05 Other | | 0.08835 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36014 ave 36014 max 36014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36014 Ave neighs/atom = 310.466 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 : 352052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352052 -380.51231 -380.51231 -15.554552 -220.89192 306.79884 -132.57058 -380.51231 0 352100 -380.51244 -380.51244 2.2078263 2.428042 2.277092 1.918345 -380.51244 0 352200 -380.51245 -380.51245 -0.11601388 -0.029576015 -0.036932464 -0.28153316 -380.51245 0 352300 -380.51245 -380.51245 -0.024257736 -0.036484033 0.018943815 -0.05523299 -380.51245 0 352400 -380.51245 -380.51245 -0.0003329954 0.001476267 -0.00078256314 -0.0016926901 -380.51245 0 352500 -380.51245 -380.51245 7.9077964e-05 0.00017170886 7.1555837e-05 -6.0308049e-06 -380.51245 0 352600 -380.51245 -380.51245 3.5526177e-08 3.8210297e-08 3.4648815e-08 3.3719419e-08 -380.51245 0 352631 -380.51245 -380.51245 -2.3110514e-08 1.1475091e-07 -4.3005405e-08 -1.4107704e-07 -380.51245 0 Loop time of 1.27113 on 1 procs for 579 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 = -380.512307478 -380.512445405 -380.512445405 Force two-norm initial, final = 0.351064 1.65504e-10 Force max component initial, final = 0.267969 1.23229e-10 Final line search alpha, max atom move = 1 1.23229e-10 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1332 | 1.1332 | 1.1332 | 0.0 | 89.15 Neigh | 0.018095 | 0.018095 | 0.018095 | 0.0 | 1.42 Comm | 0.023714 | 0.023714 | 0.023714 | 0.0 | 1.87 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.05 Other | | 0.09533 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36022 ave 36022 max 36022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36022 Ave neighs/atom = 310.534 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 : 352631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352631 -380.50354 -380.50354 -12.12628 -312.18774 302.34103 -26.532127 -380.50354 0 352700 -380.50363 -380.50363 -0.61205736 1.4589705 -1.2674216 -2.027721 -380.50363 0 352800 -380.50363 -380.50363 -0.28717108 -0.40931477 -0.3032243 -0.14897417 -380.50363 0 352900 -380.50363 -380.50363 0.11981939 0.10522805 0.055256469 0.19897366 -380.50363 0 353000 -380.50363 -380.50363 0.023895756 0.035481405 0.035874545 0.0003313191 -380.50363 0 353100 -380.50363 -380.50363 0.009490759 0.019945731 0.003322202 0.0052043443 -380.50363 0 353200 -380.50363 -380.50363 9.0396116e-05 -3.7896172e-05 0.0004565634 -0.00014747888 -380.50363 0 353201 -380.50363 -380.50363 -7.6054628e-06 -4.5581726e-06 -2.4106954e-05 5.8487382e-06 -380.50363 0 Loop time of 1.0405 on 1 procs for 570 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 = -380.503544665 -380.503633551 -380.503633551 Force two-norm initial, final = 0.38077 9.69398e-08 Force max component initial, final = 0.27267 2.17138e-08 Final line search alpha, max atom move = 1 2.17138e-08 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9449 | 0.9449 | 0.9449 | 0.0 | 90.81 Neigh | 0.007576 | 0.007576 | 0.007576 | 0.0 | 0.73 Comm | 0.021627 | 0.021627 | 0.021627 | 0.0 | 2.08 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.06 Other | | 0.06562 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5920 ave 5920 max 5920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36010 ave 36010 max 36010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36010 Ave neighs/atom = 310.431 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 : 353201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353201 -380.47144 -380.47144 -35.909871 -399.75561 236.28378 55.742216 -380.47144 0 353300 -380.47153 -380.47153 -0.11575231 -0.21640227 0.21681691 -0.34767157 -380.47153 0 353400 -380.47153 -380.47153 0.0060903114 -0.046760143 0.0032479627 0.061783114 -380.47153 0 353492 -380.47153 -380.47153 0.001824967 0.0038784347 0.01990526 -0.018308794 -380.47153 0 Loop time of 0.599807 on 1 procs for 291 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 = -380.471436573 -380.471525217 -380.471525217 Force two-norm initial, final = 0.408834 3.79391e-05 Force max component initial, final = 0.349148 1.73812e-05 Final line search alpha, max atom move = 1 1.73812e-05 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53783 | 0.53783 | 0.53783 | 0.0 | 89.67 Neigh | 0.0071249 | 0.0071249 | 0.0071249 | 0.0 | 1.19 Comm | 0.011861 | 0.011861 | 0.011861 | 0.0 | 1.98 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.05 Other | | 0.04264 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35990 ave 35990 max 35990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35990 Ave neighs/atom = 310.259 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 : 353492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353492 -380.40914 -380.40914 129.84678 117.05545 -181.61838 454.10327 -380.40914 0 353500 -380.40958 -380.40958 -21.3489 -7.2295934 -23.089057 -33.728049 -380.40958 0 353600 -380.40982 -380.40982 -4.073696 -4.7721538 -1.6387483 -5.8101858 -380.40982 0 353700 -380.40982 -380.40982 1.1402919 1.1183682 3.4429226 -1.140415 -380.40982 0 353800 -380.40982 -380.40982 -0.17320513 -0.60907107 -0.4259911 0.51544678 -380.40982 0 353900 -380.40982 -380.40982 0.051710232 -0.016857947 0.023286646 0.148702 -380.40982 0 354000 -380.40982 -380.40982 0.040780602 0.072443376 0.022994786 0.026903643 -380.40982 0 354100 -380.40982 -380.40982 0.0026062755 -0.0060736578 0.015785636 -0.0018931518 -380.40982 0 354200 -380.40982 -380.40982 0.0011322144 0.0032451168 0.0060268883 -0.0058753619 -380.40982 0 354300 -380.40982 -380.40982 -9.8847599e-06 -1.2924387e-05 -1.2780123e-05 -3.9497699e-06 -380.40982 0 354317 -380.40982 -380.40982 -6.8504946e-07 -6.3692023e-06 -5.3861497e-06 9.7002036e-06 -380.40982 0 Loop time of 1.84293 on 1 procs for 825 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 = -380.409139532 -380.409821207 -380.409821207 Force two-norm initial, final = 0.446596 1.12042e-08 Force max component initial, final = 0.396605 8.47089e-09 Final line search alpha, max atom move = 1 8.47089e-09 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6316 | 1.6316 | 1.6316 | 0.0 | 88.53 Neigh | 0.045875 | 0.045875 | 0.045875 | 0.0 | 2.49 Comm | 0.031728 | 0.031728 | 0.031728 | 0.0 | 1.72 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.05 Other | | 0.1326 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35990 ave 35990 max 35990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35990 Ave neighs/atom = 310.259 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 : 354317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354317 -380.34723 -380.34723 -16.858553 -412.0775 154.68355 206.8183 -380.34723 0 354400 -380.34739 -380.34739 1.0619836 -2.6222612 6.4912598 -0.68304784 -380.34739 0 354500 -380.34739 -380.34739 -0.88553635 0.67874482 -1.6707779 -1.6645759 -380.34739 0 354600 -380.34739 -380.34739 0.16120331 -0.19888772 -0.33027321 1.0127709 -380.34739 0 354700 -380.34739 -380.34739 -0.016072143 0.027090145 -0.025779998 -0.049526576 -380.34739 0 354800 -380.34739 -380.34739 -0.034854812 -0.01647575 -0.064401464 -0.023687221 -380.34739 0 354900 -380.34739 -380.34739 0.0067519038 0.007097251 0.007423934 0.0057345265 -380.34739 0 355000 -380.34739 -380.34739 -0.00051025924 0.0018397735 0.00017458443 -0.0035451357 -380.34739 0 355100 -380.34739 -380.34739 -3.2832343e-07 8.0342015e-08 -6.2982174e-07 -4.3549057e-07 -380.34739 0 355200 -380.34739 -380.34739 -2.0492302e-08 -3.8630505e-08 -1.3370705e-08 -9.4756971e-09 -380.34739 0 355258 -380.34739 -380.34739 9.4042919e-10 -2.796303e-09 1.8308553e-09 3.7867352e-09 -380.34739 0 Loop time of 2.02039 on 1 procs for 941 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 = -380.347233447 -380.347388885 -380.347388885 Force two-norm initial, final = 0.425437 5.47976e-12 Force max component initial, final = 0.359933 3.30711e-12 Final line search alpha, max atom move = 1 3.30711e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8317 | 1.8317 | 1.8317 | 0.0 | 90.66 Neigh | 0.015219 | 0.015219 | 0.015219 | 0.0 | 0.75 Comm | 0.036669 | 0.036669 | 0.036669 | 0.0 | 1.81 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.0010555 | 0.0010555 | 0.0010555 | 0.0 | 0.05 Other | | 0.1356 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 355258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355258 -380.26897 -380.26897 -7.154151 -445.52867 82.566966 341.49925 -380.26897 0 355300 -380.26936 -380.26936 0.60848632 -4.7218057 3.3517768 3.1954878 -380.26936 0 355400 -380.26938 -380.26938 -0.76068532 -0.71816406 -0.80450361 -0.7593883 -380.26938 0 355500 -380.26938 -380.26938 0.40960169 0.037631045 1.0731257 0.11804828 -380.26938 0 355600 -380.26938 -380.26938 0.073980098 0.072603332 0.072632519 0.076704443 -380.26938 0 355700 -380.26938 -380.26938 -0.0014820415 -3.8642266e-06 -0.00057514867 -0.0038671116 -380.26938 0 355800 -380.26938 -380.26938 -0.00012646313 -0.00020952028 -0.00034899081 0.00017912171 -380.26938 0 355900 -380.26938 -380.26938 -2.8214348e-05 -7.0756415e-05 -6.5164828e-05 5.12782e-05 -380.26938 0 356000 -380.26938 -380.26938 -8.5250126e-09 -7.0036611e-08 9.0471539e-08 -4.6009966e-08 -380.26938 0 356052 -380.26938 -380.26938 2.3917684e-09 1.6205888e-09 5.2857725e-09 2.6894398e-10 -380.26938 0 Loop time of 2.08246 on 1 procs for 794 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 = -380.268972829 -380.269379547 -380.269379547 Force two-norm initial, final = 0.498608 6.6798e-12 Force max component initial, final = 0.389146 4.61635e-12 Final line search alpha, max atom move = 1 4.61635e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.764 | 1.764 | 1.764 | 0.0 | 84.71 Neigh | 0.07672 | 0.07672 | 0.07672 | 0.0 | 3.68 Comm | 0.066411 | 0.066411 | 0.066411 | 0.0 | 3.19 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 0.05 Other | | 0.1741 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 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 : 356052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356052 -380.18192 -380.18192 30.131418 -417.42659 42.915398 464.90545 -380.18192 0 356100 -380.18273 -380.18273 -2.3584712 -8.5160731 -3.3508455 4.7915049 -380.18273 0 356200 -380.18276 -380.18276 -0.2587574 -1.1431402 0.26598802 0.10088 -380.18276 0 356300 -380.18276 -380.18276 0.21353735 -0.21071247 -0.36290683 1.2142314 -380.18276 0 356400 -380.18276 -380.18276 0.0058225417 0.002042049 0.019225414 -0.0037998382 -380.18276 0 356500 -380.18276 -380.18276 7.8315022e-05 3.8778964e-06 0.00011093941 0.00012012776 -380.18276 0 356600 -380.18276 -380.18276 7.9108083e-08 5.6937976e-08 -6.629886e-07 8.4337487e-07 -380.18276 0 356641 -380.18276 -380.18276 1.2426553e-08 -2.2013939e-07 2.2533476e-07 3.2084295e-08 -380.18276 0 Loop time of 1.83486 on 1 procs for 589 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 = -380.18191691 -380.182763836 -380.182763836 Force two-norm initial, final = 0.554391 2.80735e-10 Force max component initial, final = 0.406069 1.96812e-10 Final line search alpha, max atom move = 1 1.96812e-10 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6511 | 1.6511 | 1.6511 | 0.0 | 89.99 Neigh | 0.044794 | 0.044794 | 0.044794 | 0.0 | 2.44 Comm | 0.026088 | 0.026088 | 0.026088 | 0.0 | 1.42 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.04 Other | | 0.112 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 356641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356641 -380.09553 -380.09553 97.34494 -270.23466 45.673705 516.59578 -380.09553 0 356700 -380.09667 -380.09667 -27.401457 -63.372467 -14.487922 -4.3439816 -380.09667 0 356800 -380.09669 -380.09669 -0.034909819 0.75111154 -0.37613429 -0.4797067 -380.09669 0 356900 -380.09669 -380.09669 -0.21508811 -0.3960891 -0.68326485 0.43408962 -380.09669 0 357000 -380.09669 -380.09669 0.2921124 0.32869942 0.38305563 0.16458216 -380.09669 0 357100 -380.09669 -380.09669 -9.7637694e-05 0.0041592818 -0.0044021537 -5.0041176e-05 -380.09669 0 357200 -380.09669 -380.09669 5.1838585e-05 -0.00022080475 -0.00022969392 0.00060601443 -380.09669 0 357300 -380.09669 -380.09669 6.5336745e-05 0.00027061985 5.5427075e-05 -0.00013003669 -380.09669 0 357400 -380.09669 -380.09669 2.4942342e-06 2.9921313e-06 1.8309797e-06 2.6595916e-06 -380.09669 0 357426 -380.09669 -380.09669 -2.3434163e-09 -4.2289099e-08 -1.4593187e-08 4.9852037e-08 -380.09669 0 Loop time of 2.40048 on 1 procs for 785 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 = -380.09552522 -380.096690417 -380.096690417 Force two-norm initial, final = 0.522991 9.29058e-11 Force max component initial, final = 0.45123 4.35371e-11 Final line search alpha, max atom move = 1 4.35371e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0445 | 2.0445 | 2.0445 | 0.0 | 85.17 Neigh | 0.1014 | 0.1014 | 0.1014 | 0.0 | 4.22 Comm | 0.1077 | 0.1077 | 0.1077 | 0.0 | 4.49 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.04 Other | | 0.1457 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 357426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357426 -380.01902 -380.01902 110.25464 -182.12907 55.586938 457.30605 -380.01902 0 357500 -380.02003 -380.02003 35.486224 45.512943 18.467927 42.477801 -380.02003 0 357600 -380.02005 -380.02005 0.64956862 2.3332755 -0.096842645 -0.28772704 -380.02005 0 357700 -380.02005 -380.02005 0.51439587 1.3028493 -0.63300452 0.87334281 -380.02005 0 357800 -380.02005 -380.02005 0.10013506 0.104729 0.29302435 -0.09734818 -380.02005 0 357900 -380.02005 -380.02005 -8.5035105e-05 6.7840672e-05 -0.00046951152 0.00014656554 -380.02005 0 358000 -380.02005 -380.02005 -2.5222033e-06 -1.2804055e-06 -6.5036523e-06 2.1744777e-07 -380.02005 0 358100 -380.02005 -380.02005 -5.7673554e-08 -2.1755694e-07 3.4327326e-07 -2.9873698e-07 -380.02005 0 358200 -380.02005 -380.02005 7.3303048e-09 -4.5595071e-08 5.2152011e-08 1.5433974e-08 -380.02005 0 358300 -380.02005 -380.02005 -5.1088172e-09 -3.4890333e-09 1.6129435e-09 -1.3450362e-08 -380.02005 0 358327 -380.02005 -380.02005 5.0665567e-09 -1.6510407e-09 1.4992556e-08 1.8581552e-09 -380.02005 0 Loop time of 3.05929 on 1 procs for 901 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 = -380.019022151 -380.020047679 -380.020047679 Force two-norm initial, final = 0.446072 1.33805e-11 Force max component initial, final = 0.399475 1.30979e-11 Final line search alpha, max atom move = 1 1.30979e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7503 | 2.7503 | 2.7503 | 0.0 | 89.90 Neigh | 0.043047 | 0.043047 | 0.043047 | 0.0 | 1.41 Comm | 0.080227 | 0.080227 | 0.080227 | 0.0 | 2.62 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.0011327 | 0.0011327 | 0.0011327 | 0.0 | 0.04 Other | | 0.1843 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 358327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358327 -379.95685 -379.95685 21.762804 -288.7002 49.75874 304.22987 -379.95685 0 358400 -379.95736 -379.95736 -0.89484358 2.0468636 -11.872592 7.1411972 -379.95736 0 358500 -379.95737 -379.95737 0.04795857 -0.30038569 0.52419951 -0.079938113 -379.95737 0 358600 -379.95737 -379.95737 0.53655614 0.38212105 0.86095404 0.36659333 -379.95737 0 358700 -379.95737 -379.95737 -0.14074563 -0.20052206 0.048689354 -0.27040418 -379.95737 0 358800 -379.95737 -379.95737 -0.0061722091 -0.015410249 -0.0051238856 0.002017507 -379.95737 0 358900 -379.95737 -379.95737 -0.00086013246 -0.00032614277 -0.0014620154 -0.00079223916 -379.95737 0 359000 -379.95737 -379.95737 -0.00014169342 -7.4536347e-05 -0.00024702439 -0.00010351953 -379.95737 0 359100 -379.95737 -379.95737 1.1189633e-08 3.6758477e-08 1.9170374e-10 -3.3812824e-09 -379.95737 0 359159 -379.95737 -379.95737 -9.9256427e-09 -4.8741106e-09 -1.2469868e-08 -1.243295e-08 -379.95737 0 Loop time of 1.74451 on 1 procs for 832 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 = -379.956853383 -379.95736773 -379.95736773 Force two-norm initial, final = 0.37672 1.8313e-11 Force max component initial, final = 0.265782 1.08939e-11 Final line search alpha, max atom move = 1 1.08939e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5387 | 1.5387 | 1.5387 | 0.0 | 88.21 Neigh | 0.059467 | 0.059467 | 0.059467 | 0.0 | 3.41 Comm | 0.033592 | 0.033592 | 0.033592 | 0.0 | 1.93 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.05 Other | | 0.1116 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 359159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359159 -379.91073 -379.91073 -34.377817 -308.07385 32.09474 172.84566 -379.91073 0 359200 -379.91091 -379.91091 -0.55061255 4.7983287 -1.3536174 -5.096549 -379.91091 0 359300 -379.91091 -379.91091 0.29708984 0.89796751 -1.1501513 1.1434533 -379.91091 0 359400 -379.91092 -379.91092 -0.85054362 -0.0042356019 -2.4903872 -0.057008067 -379.91092 0 359500 -379.91092 -379.91092 -0.043419609 0.19074498 -0.0092703724 -0.31173344 -379.91092 0 359600 -379.91092 -379.91092 -0.0024314764 -0.0042417659 -0.005276365 0.0022237018 -379.91092 0 359700 -379.91092 -379.91092 2.5900963e-06 9.7929883e-06 -6.4666757e-06 4.4439763e-06 -379.91092 0 359728 -379.91092 -379.91092 3.3608465e-08 5.3473652e-08 1.2725959e-09 4.6079146e-08 -379.91092 0 Loop time of 1.18742 on 1 procs for 569 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 = -379.910730608 -379.910915263 -379.910915263 Force two-norm initial, final = 0.312812 1.75618e-10 Force max component initial, final = 0.269148 4.67245e-11 Final line search alpha, max atom move = 1 4.67245e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.066 | 1.066 | 1.066 | 0.0 | 89.77 Neigh | 0.017487 | 0.017487 | 0.017487 | 0.0 | 1.47 Comm | 0.022711 | 0.022711 | 0.022711 | 0.0 | 1.91 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.05 Other | | 0.08045 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 359728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359728 -379.88442 -379.88442 -26.610763 -168.26342 6.1150514 82.316074 -379.88442 0 359800 -379.88446 -379.88446 -1.7238079 0.092577453 -2.7688066 -2.4951945 -379.88446 0 359900 -379.88446 -379.88446 -0.083344578 0.001958215 -0.17687929 -0.075112654 -379.88446 0 360000 -379.88446 -379.88446 0.0068171194 0.022262827 -0.060879082 0.059067613 -379.88446 0 360100 -379.88446 -379.88446 -6.7833555e-06 -8.0708834e-05 -7.4168021e-05 0.00013452679 -379.88446 0 360200 -379.88446 -379.88446 -1.40708e-07 -4.9296977e-08 -4.073262e-08 -3.3209441e-07 -379.88446 0 360300 -379.88446 -379.88446 -6.1076806e-09 -2.1147049e-08 -7.6380824e-09 1.0462089e-08 -379.88446 0 360313 -379.88446 -379.88446 8.9375232e-10 -3.0134502e-09 1.11926e-09 4.5754472e-09 -379.88446 0 Loop time of 1.72691 on 1 procs for 585 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.884422274 -379.884460129 -379.884460129 Force two-norm initial, final = 0.164652 9.02233e-12 Force max component initial, final = 0.147001 3.997e-12 Final line search alpha, max atom move = 1 3.997e-12 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5829 | 1.5829 | 1.5829 | 0.0 | 91.66 Neigh | 0.0082901 | 0.0082901 | 0.0082901 | 0.0 | 0.48 Comm | 0.038364 | 0.038364 | 0.038364 | 0.0 | 2.22 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.04 Other | | 0.09653 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360313 -379.88091 -379.88091 0.66706564 22.639956 -22.009227 1.3704679 -379.88091 0 360400 -379.88092 -379.88092 0.40586928 0.69255736 0.50418704 0.020863429 -379.88092 0 360500 -379.88092 -379.88092 0.21405258 0.062908198 0.30033314 0.27891641 -379.88092 0 360600 -379.88092 -379.88092 0.0021014384 -0.0010077122 0.0040175128 0.0032945147 -379.88092 0 360663 -379.88092 -379.88092 -0.00065422066 -0.0011023576 0.00019013477 -0.0010504392 -379.88092 0 Loop time of 1.27795 on 1 procs for 350 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 = -379.88091363 -379.880922987 -379.880922987 Force two-norm initial, final = 0.0300054 1.44948e-06 Force max component initial, final = 0.0197788 9.63031e-07 Final line search alpha, max atom move = 1 9.63031e-07 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1273 | 1.1273 | 1.1273 | 0.0 | 88.21 Neigh | 0.017858 | 0.017858 | 0.017858 | 0.0 | 1.40 Comm | 0.014149 | 0.014149 | 0.014149 | 0.0 | 1.11 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.03 Other | | 0.1182 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 360663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360663 -379.90073 -379.90073 14.10458 180.95815 -45.352792 -93.291619 -379.90073 0 360700 -379.90084 -379.90084 -2.9418636 0.22807828 -2.5064396 -6.5472294 -379.90084 0 360800 -379.90084 -379.90084 -1.3854393 -2.1320927 -1.0575174 -0.96670789 -379.90084 0 360900 -379.90085 -379.90085 1.3737486 1.5415282 1.8672667 0.71245087 -379.90085 0 361000 -379.90085 -379.90085 0.028476809 0.04584866 0.010913726 0.02866804 -379.90085 0 361038 -379.90085 -379.90085 -0.10591701 -0.121677 -0.025843252 -0.17023078 -379.90085 0 Loop time of 1.03649 on 1 procs for 375 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 = -379.900727733 -379.900845645 -379.900845645 Force two-norm initial, final = 0.185739 0.000184904 Force max component initial, final = 0.158089 0.000148726 Final line search alpha, max atom move = 1 0.000148726 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8842 | 0.8842 | 0.8842 | 0.0 | 85.31 Neigh | 0.052824 | 0.052824 | 0.052824 | 0.0 | 5.10 Comm | 0.033682 | 0.033682 | 0.033682 | 0.0 | 3.25 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.04 Other | | 0.06525 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 361038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361038 -379.94269 -379.94269 -27.564253 200.96875 -58.145785 -225.51572 -379.94269 0 361100 -379.94315 -379.94315 -23.29076 -19.521409 -10.291063 -40.05981 -379.94315 0 361200 -379.94316 -379.94316 10.700515 12.05318 12.981689 7.0666751 -379.94316 0 361300 -379.94316 -379.94316 0.40834841 2.8001046 2.8976534 -4.4727128 -379.94316 0 361400 -379.94316 -379.94316 1.2290961 -0.49648923 1.8634668 2.3203107 -379.94316 0 361500 -379.94316 -379.94316 0.19066833 0.39696311 0.078672839 0.096369027 -379.94316 0 361552 -379.94316 -379.94316 0.031102825 0.044395793 0.015649921 0.033262762 -379.94316 0 Loop time of 1.26743 on 1 procs for 514 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 = -379.942691324 -379.943163461 -379.943163461 Force two-norm initial, final = 0.27724 8.57289e-05 Force max component initial, final = 0.197012 3.87774e-05 Final line search alpha, max atom move = 1 3.87774e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0745 | 1.0745 | 1.0745 | 0.0 | 84.78 Neigh | 0.096788 | 0.096788 | 0.096788 | 0.0 | 7.64 Comm | 0.027399 | 0.027399 | 0.027399 | 0.0 | 2.16 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.05 Other | | 0.06796 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 Neighbor list builds = 126 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361552 -380.00618 -380.00618 -102.77792 120.90226 -59.186546 -370.04949 -380.00618 0 361600 -380.00719 -380.00719 -66.508953 -25.49376 -155.54179 -18.491306 -380.00719 0 361700 -380.00725 -380.00725 -0.35104242 -3.8269419 0.31328034 2.4605343 -380.00725 0 361800 -380.00725 -380.00725 4.2742723 4.7144208 5.7329905 2.3754057 -380.00725 0 361900 -380.00725 -380.00725 -1.4132265 -0.34725369 -0.74255917 -3.1498666 -380.00725 0 362000 -380.00725 -380.00725 0.014995395 0.043195969 -0.0042827708 0.006072987 -380.00725 0 362100 -380.00725 -380.00725 -6.0113676e-05 -0.00026125116 0.00016568164 -8.477151e-05 -380.00725 0 362200 -380.00725 -380.00725 -2.4658988e-07 -7.3671568e-06 6.487981e-06 1.3940618e-07 -380.00725 0 362300 -380.00725 -380.00725 1.0064276e-08 3.0765933e-08 -3.9859005e-08 3.9285901e-08 -380.00725 0 362342 -380.00725 -380.00725 -1.5089163e-09 -4.3872186e-09 2.3783353e-09 -2.5178655e-09 -380.00725 0 Loop time of 2.27511 on 1 procs for 790 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 = -380.006176174 -380.007249474 -380.007249474 Force two-norm initial, final = 0.358353 9.1787e-12 Force max component initial, final = 0.323252 3.8315e-12 Final line search alpha, max atom move = 1 3.8315e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.041 | 2.041 | 2.041 | 0.0 | 89.71 Neigh | 0.066354 | 0.066354 | 0.066354 | 0.0 | 2.92 Comm | 0.038314 | 0.038314 | 0.038314 | 0.0 | 1.68 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.00098515 | 0.00098515 | 0.00098515 | 0.0 | 0.04 Other | | 0.1282 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 362342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362342 -380.08768 -380.08768 -68.508975 242.30468 -47.826077 -400.00553 -380.08768 0 362400 -380.08878 -380.08878 1.0639576 8.371913 9.4244974 -14.604538 -380.08878 0 362500 -380.08882 -380.08882 0.053462466 0.022149047 0.17413898 -0.035900634 -380.08882 0 362600 -380.08882 -380.08882 -0.39748521 -1.3225713 0.14246486 -0.012349196 -380.08882 0 362700 -380.08882 -380.08882 -0.0123446 -0.017190788 -0.077297588 0.057454577 -380.08882 0 362800 -380.08882 -380.08882 -0.0003352347 0.00040663821 -0.00080013251 -0.00061220979 -380.08882 0 362900 -380.08882 -380.08882 -3.174899e-05 -5.0987436e-05 -1.508004e-05 -2.9179493e-05 -380.08882 0 363000 -380.08882 -380.08882 -5.1779546e-06 -6.9180022e-06 -3.8624287e-06 -4.7534329e-06 -380.08882 0 363100 -380.08882 -380.08882 -1.7542177e-07 -1.4221321e-07 -1.5569677e-07 -2.2835534e-07 -380.08882 0 363117 -380.08882 -380.08882 5.6054583e-08 5.1271333e-08 7.6224161e-08 4.0668254e-08 -380.08882 0 Loop time of 2.60853 on 1 procs for 775 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.087677111 -380.088823946 -380.088823946 Force two-norm initial, final = 0.423596 1.10081e-10 Force max component initial, final = 0.349361 6.65656e-11 Final line search alpha, max atom move = 1 6.65656e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2515 | 2.2515 | 2.2515 | 0.0 | 86.31 Neigh | 0.10378 | 0.10378 | 0.10378 | 0.0 | 3.98 Comm | 0.064194 | 0.064194 | 0.064194 | 0.0 | 2.46 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.04 Other | | 0.1879 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 363117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363117 -380.17695 -380.17695 30.795947 450.27964 -45.894422 -311.99738 -380.17695 0 363200 -380.1776 -380.1776 -16.187357 -20.590393 -15.6299 -12.341777 -380.1776 0 363300 -380.17763 -380.17763 0.374618 4.1602776 -0.042222922 -2.9942006 -380.17763 0 363400 -380.17763 -380.17763 -0.29195439 2.6158121 -1.0743105 -2.4173648 -380.17763 0 363500 -380.17763 -380.17763 0.84940368 0.80261875 1.1634403 0.582152 -380.17763 0 363600 -380.17763 -380.17763 -0.0042344498 0.0056083344 -0.056912358 0.038600674 -380.17763 0 363700 -380.17763 -380.17763 0.0022209026 0.002122847 0.0060333298 -0.001493469 -380.17763 0 363800 -380.17763 -380.17763 -0.00018335219 -0.00018425759 -0.00043675799 7.095901e-05 -380.17763 0 363900 -380.17763 -380.17763 5.9593745e-09 9.821618e-08 -8.8153557e-09 -7.1522701e-08 -380.17763 0 363947 -380.17763 -380.17763 -1.8900115e-08 -1.4826675e-08 -1.4248964e-08 -2.7624705e-08 -380.17763 0 Loop time of 3.52004 on 1 procs for 830 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 = -380.176946441 -380.177630298 -380.177630298 Force two-norm initial, final = 0.486667 3.47232e-11 Force max component initial, final = 0.393216 2.41287e-11 Final line search alpha, max atom move = 1 2.41287e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9368 | 2.9368 | 2.9368 | 0.0 | 83.43 Neigh | 0.23649 | 0.23649 | 0.23649 | 0.0 | 6.72 Comm | 0.13386 | 0.13386 | 0.13386 | 0.0 | 3.80 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 0.03 Other | | 0.2116 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 152 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363947 -380.26223 -380.26223 90.880411 527.91341 -85.229145 -170.04304 -380.26223 0 364000 -380.26248 -380.26248 -19.493677 -23.852284 -19.360604 -15.268145 -380.26248 0 364100 -380.26248 -380.26248 -0.37316334 0.02418291 -1.9398359 0.796163 -380.26248 0 364200 -380.26248 -380.26248 -1.6105082 -1.7272122 -1.8509632 -1.2533491 -380.26248 0 364300 -380.26248 -380.26248 -3.7684035e-05 0.0020480345 -0.022539735 0.020378648 -380.26248 0 364400 -380.26248 -380.26248 1.9937064e-05 6.541024e-05 5.9359261e-05 -6.4958307e-05 -380.26248 0 364500 -380.26248 -380.26248 -3.0160129e-09 -1.1569935e-09 1.8424574e-09 -9.7335027e-09 -380.26248 0 364584 -380.26248 -380.26248 3.0693944e-10 3.5483509e-10 -1.9730083e-09 2.5389915e-09 -380.26248 0 Loop time of 2.11475 on 1 procs for 637 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.262231178 -380.262482436 -380.262482436 Force two-norm initial, final = 0.491821 4.62642e-12 Force max component initial, final = 0.460998 2.21758e-12 Final line search alpha, max atom move = 1 2.21758e-12 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8233 | 1.8233 | 1.8233 | 0.0 | 86.22 Neigh | 0.042344 | 0.042344 | 0.042344 | 0.0 | 2.00 Comm | 0.057949 | 0.057949 | 0.057949 | 0.0 | 2.74 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.04 Other | | 0.1902 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 364584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364584 -380.33439 -380.33439 110.29622 516.99127 -150.97565 -35.126943 -380.33439 0 364600 -380.33448 -380.33448 -1.2577184 -0.10019976 -0.2423465 -3.4306088 -380.33448 0 364700 -380.33449 -380.33449 0.18658828 -0.035564593 -0.0083790948 0.60370851 -380.33449 0 364800 -380.33449 -380.33449 0.064303122 -0.32396439 -0.41751779 0.93439154 -380.33449 0 364900 -380.33449 -380.33449 0.51024564 0.26679485 0.16511252 1.0988296 -380.33449 0 365000 -380.33449 -380.33449 -0.18550697 -0.47650031 -0.13236865 0.052348057 -380.33449 0 365100 -380.33449 -380.33449 -0.0048648781 -0.0014303241 -0.014938907 0.0017745967 -380.33449 0 365200 -380.33449 -380.33449 -0.0001228072 -0.00021665503 5.2471005e-05 -0.00020423756 -380.33449 0 365300 -380.33449 -380.33449 -2.6086932e-05 -1.3180554e-05 -3.8759795e-05 -2.6320447e-05 -380.33449 0 365317 -380.33449 -380.33449 -1.2015129e-05 -4.3144874e-06 -1.9206618e-05 -1.2524281e-05 -380.33449 0 Loop time of 2.19823 on 1 procs for 733 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 = -380.334387971 -380.334486518 -380.334486518 Force two-norm initial, final = 0.471439 2.0404e-08 Force max component initial, final = 0.451479 1.67773e-08 Final line search alpha, max atom move = 1 1.67773e-08 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0058 | 2.0058 | 2.0058 | 0.0 | 91.25 Neigh | 0.008147 | 0.008147 | 0.008147 | 0.0 | 0.37 Comm | 0.048295 | 0.048295 | 0.048295 | 0.0 | 2.20 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.04 Other | | 0.1348 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 365317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365317 -380.38695 -380.38695 88.823362 449.25804 -226.22141 43.433453 -380.38695 0 365400 -380.38705 -380.38705 -2.872419 -1.5172268 -4.299858 -2.8001721 -380.38705 0 365500 -380.38705 -380.38705 1.3819059 0.69533888 1.0750472 2.3753315 -380.38705 0 365600 -380.38705 -380.38705 -0.048167031 -0.091893198 -0.05036167 -0.0022462248 -380.38705 0 365700 -380.38705 -380.38705 0.030011766 0.0046472007 0.06255602 0.022832078 -380.38705 0 365792 -380.38705 -380.38705 0.00049268498 0.0006617687 0.00035829414 0.0004579921 -380.38705 0 Loop time of 1.78565 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 = -380.386954612 -380.38704584 -380.38704584 Force two-norm initial, final = 0.441088 2.29351e-06 Force max component initial, final = 0.392357 5.77818e-07 Final line search alpha, max atom move = 1 5.77818e-07 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6103 | 1.6103 | 1.6103 | 0.0 | 90.18 Neigh | 0.0053031 | 0.0053031 | 0.0053031 | 0.0 | 0.30 Comm | 0.05115 | 0.05115 | 0.05115 | 0.0 | 2.86 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.03 Other | | 0.1182 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 365792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365792 -380.41686 -380.41686 60.085685 360.91012 -255.00363 74.350566 -380.41686 0 365800 -380.41695 -380.41695 3.2110802 2.968303 6.0963993 0.56853822 -380.41695 0 365900 -380.41695 -380.41695 -0.99711861 -2.0355276 -1.208993 0.25316472 -380.41695 0 366000 -380.41695 -380.41695 -0.22744688 -0.20730399 -0.39195751 -0.083079144 -380.41695 0 366100 -380.41695 -380.41695 0.036731926 -0.1102297 0.027324158 0.19310132 -380.41695 0 366200 -380.41695 -380.41695 0.002024269 0.010174642 0.0079953021 -0.012097137 -380.41695 0 366300 -380.41695 -380.41695 0.00071161969 0.0046063119 -0.00075568524 -0.0017157676 -380.41695 0 366400 -380.41695 -380.41695 -1.146372e-06 0.00024244504 -3.0036477e-05 -0.00021584768 -380.41695 0 366500 -380.41695 -380.41695 -8.1272608e-08 -4.4856621e-06 2.6648074e-07 3.9753636e-06 -380.41695 0 366600 -380.41695 -380.41695 -3.8087638e-08 -9.6922558e-08 5.8993102e-08 -7.6333458e-08 -380.41695 0 366700 -380.41695 -380.41695 -6.2282907e-09 -3.3162006e-09 -6.1182281e-09 -9.2504435e-09 -380.41695 0 366724 -380.41695 -380.41695 -6.5942338e-09 -7.5328759e-09 -5.6651522e-09 -6.5846732e-09 -380.41695 0 Loop time of 2.72078 on 1 procs for 932 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 = -380.416863973 -380.416954204 -380.416954204 Force two-norm initial, final = 0.39175 1.03793e-11 Force max component initial, final = 0.315219 6.57793e-12 Final line search alpha, max atom move = 1 6.57793e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4293 | 2.4293 | 2.4293 | 0.0 | 89.29 Neigh | 0.028448 | 0.028448 | 0.028448 | 0.0 | 1.05 Comm | 0.075832 | 0.075832 | 0.075832 | 0.0 | 2.79 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.01 Modify | 0.0012054 | 0.0012054 | 0.0012054 | 0.0 | 0.04 Other | | 0.1857 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 366724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366724 -380.42443 -380.42443 40.370974 265.73244 -229.30331 84.683788 -380.42443 0 366800 -380.42451 -380.42451 -2.9039621 -5.7436741 -3.2876316 0.31941945 -380.42451 0 366900 -380.42452 -380.42452 -0.3640214 -0.62944534 -0.77976708 0.31714822 -380.42452 0 367000 -380.42452 -380.42452 0.078726876 0.079792537 0.091377253 0.06501084 -380.42452 0 367100 -380.42452 -380.42452 -0.00016857318 0.00041236209 -0.0010634655 0.00014538389 -380.42452 0 367200 -380.42452 -380.42452 -3.4605534e-05 0.00028812723 0.00018371139 -0.00057565522 -380.42452 0 367300 -380.42452 -380.42452 -2.8271021e-06 -1.0088419e-05 -6.6394188e-06 8.2465314e-06 -380.42452 0 367383 -380.42452 -380.42452 1.4026894e-06 -3.0321664e-06 6.5490699e-06 6.9116458e-07 -380.42452 0 Loop time of 1.84768 on 1 procs for 659 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 = -380.424434726 -380.424515345 -380.424515345 Force two-norm initial, final = 0.315978 6.85455e-09 Force max component initial, final = 0.232102 5.72157e-09 Final line search alpha, max atom move = 1 5.72157e-09 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6572 | 1.6572 | 1.6572 | 0.0 | 89.69 Neigh | 0.023478 | 0.023478 | 0.023478 | 0.0 | 1.27 Comm | 0.031264 | 0.031264 | 0.031264 | 0.0 | 1.69 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.05 Other | | 0.1347 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 367383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367383 -380.41133 -380.41133 24.867971 147.52933 -176.61663 103.69122 -380.41133 0 367400 -380.4114 -380.4114 6.3620162 4.5113449 18.298783 -3.7240796 -380.4114 0 367500 -380.41141 -380.41141 0.53565112 0.9254666 0.39401238 0.28747439 -380.41141 0 367600 -380.41141 -380.41141 0.17891173 0.23451945 0.11976836 0.18244738 -380.41141 0 367700 -380.41141 -380.41141 6.5620169e-05 0.00059586205 -0.00011783837 -0.00028116318 -380.41141 0 367800 -380.41141 -380.41141 1.0818588e-06 4.2116049e-06 -4.6037062e-06 3.6376776e-06 -380.41141 0 367868 -380.41141 -380.41141 4.9760913e-09 2.5291249e-08 4.2874854e-08 -5.3237829e-08 -380.41141 0 Loop time of 1.40432 on 1 procs for 485 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 = -380.411329002 -380.411407015 -380.411407015 Force two-norm initial, final = 0.221671 7.61188e-11 Force max component initial, final = 0.154271 4.65006e-11 Final line search alpha, max atom move = 1 4.65006e-11 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2485 | 1.2485 | 1.2485 | 0.0 | 88.90 Neigh | 0.013185 | 0.013185 | 0.013185 | 0.0 | 0.94 Comm | 0.039297 | 0.039297 | 0.039297 | 0.0 | 2.80 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.04 Other | | 0.1026 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 367868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367868 -380.37919 -380.37919 16.862332 26.89986 -115.26221 138.94935 -380.37919 0 367900 -380.37927 -380.37927 -0.18606002 9.8952308 -14.192054 3.7386431 -380.37927 0 368000 -380.37929 -380.37929 1.1039132 1.5280384 2.220317 -0.4366157 -380.37929 0 368100 -380.37929 -380.37929 0.13725502 0.077074699 0.18690118 0.14778919 -380.37929 0 368200 -380.37929 -380.37929 -0.00037541161 -0.0010630931 -0.0027499793 0.0026868376 -380.37929 0 368300 -380.37929 -380.37929 -1.0242424e-05 -1.2662379e-05 -6.5319884e-06 -1.1532905e-05 -380.37929 0 368400 -380.37929 -380.37929 1.3199306e-08 1.8108202e-08 1.3878579e-08 7.611137e-09 -380.37929 0 368462 -380.37929 -380.37929 4.1295738e-09 -6.8148715e-09 3.4654488e-09 1.5738144e-08 -380.37929 0 Loop time of 1.74544 on 1 procs for 594 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 = -380.379192004 -380.379287792 -380.379287792 Force two-norm initial, final = 0.161751 1.55083e-11 Force max component initial, final = 0.121374 1.37466e-11 Final line search alpha, max atom move = 1 1.37466e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5141 | 1.5141 | 1.5141 | 0.0 | 86.74 Neigh | 0.029258 | 0.029258 | 0.029258 | 0.0 | 1.68 Comm | 0.055333 | 0.055333 | 0.055333 | 0.0 | 3.17 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.05 Other | | 0.1458 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 368462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368462 -380.3293 -380.3293 6.1378289 -98.298573 -53.421336 170.1334 -380.3293 0 368500 -380.32941 -380.32941 -5.5804937 -9.1424599 -5.1207704 -2.4782507 -380.32941 0 368600 -380.32942 -380.32942 -0.022666602 -1.1192376 0.46304686 0.58819094 -380.32942 0 368700 -380.32942 -380.32942 0.0076740342 -0.0016214129 0.016885511 0.0077580043 -380.32942 0 368800 -380.32942 -380.32942 0.00018753524 0.00023305923 0.0002281047 0.00010144178 -380.32942 0 368900 -380.32942 -380.32942 3.9334869e-07 5.4951417e-06 -3.129766e-06 -1.1853297e-06 -380.32942 0 369000 -380.32942 -380.32942 -8.2748301e-09 -4.0645896e-08 -2.3034974e-10 1.6051756e-08 -380.32942 0 369021 -380.32942 -380.32942 5.489625e-09 5.3290403e-09 1.5035669e-09 9.6362677e-09 -380.32942 0 Loop time of 1.49263 on 1 procs for 559 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 = -380.329302599 -380.329422372 -380.329422372 Force two-norm initial, final = 0.180529 1.0447e-11 Force max component initial, final = 0.148618 8.41692e-12 Final line search alpha, max atom move = 1 8.41692e-12 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2855 | 1.2855 | 1.2855 | 0.0 | 86.13 Neigh | 0.072834 | 0.072834 | 0.072834 | 0.0 | 4.88 Comm | 0.0447 | 0.0447 | 0.0447 | 0.0 | 2.99 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.05 Other | | 0.08863 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 369021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369021 -380.26218 -380.26218 2.9253519 -200.17521 2.4635109 206.48776 -380.26218 0 369100 -380.26236 -380.26236 -6.6860466 -5.4327995 -8.3307887 -6.2945515 -380.26236 0 369200 -380.26236 -380.26236 -0.094186798 -0.034890813 -0.060105452 -0.18756413 -380.26236 0 369300 -380.26236 -380.26236 0.024053899 0.073210991 -0.066135976 0.065086681 -380.26236 0 369400 -380.26236 -380.26236 0.00023301639 0.00022260665 0.00029733408 0.00017910843 -380.26236 0 369500 -380.26236 -380.26236 -4.6917513e-08 1.1479135e-07 4.6954936e-08 -3.0249882e-07 -380.26236 0 369600 -380.26236 -380.26236 1.6507013e-09 2.2628258e-09 8.0787521e-10 1.8814029e-09 -380.26236 0 369620 -380.26236 -380.26236 3.399745e-09 3.525021e-09 1.8143053e-09 4.8599089e-09 -380.26236 0 Loop time of 1.58607 on 1 procs for 599 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 = -380.262184006 -380.262358168 -380.262358168 Force two-norm initial, final = 0.254157 1.03906e-11 Force max component initial, final = 0.180379 4.24496e-12 Final line search alpha, max atom move = 1 4.24496e-12 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4324 | 1.4324 | 1.4324 | 0.0 | 90.31 Neigh | 0.018125 | 0.018125 | 0.018125 | 0.0 | 1.14 Comm | 0.028627 | 0.028627 | 0.028627 | 0.0 | 1.80 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.05 Other | | 0.1059 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 369620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369620 -380.178 -380.178 12.949487 -274.36208 44.980737 268.22981 -380.178 0 369700 -380.17833 -380.17833 6.9096274 5.7448264 5.075138 9.9089179 -380.17833 0 369800 -380.17833 -380.17833 -0.3358039 0.25849344 -0.063995346 -1.2019098 -380.17833 0 369900 -380.17833 -380.17833 0.0061174831 0.0056624471 0.0002680856 0.012421917 -380.17833 0 370000 -380.17833 -380.17833 0.0014472783 -0.0011337184 -0.0017800699 0.0072556231 -380.17833 0 370100 -380.17833 -380.17833 5.8221386e-07 3.037436e-06 1.3397698e-06 -2.6305642e-06 -380.17833 0 370127 -380.17833 -380.17833 -7.6786065e-09 -2.4320003e-08 -4.9038974e-08 5.0323158e-08 -380.17833 0 Loop time of 1.39503 on 1 procs for 507 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 = -380.178004761 -380.178334198 -380.178334198 Force two-norm initial, final = 0.342321 1.24598e-10 Force max component initial, final = 0.239675 4.39554e-11 Final line search alpha, max atom move = 1 4.39554e-11 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2306 | 1.2306 | 1.2306 | 0.0 | 88.21 Neigh | 0.056484 | 0.056484 | 0.056484 | 0.0 | 4.05 Comm | 0.027355 | 0.027355 | 0.027355 | 0.0 | 1.96 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.05 Other | | 0.07972 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 370127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370127 -380.0779 -380.0779 15.47876 -368.33348 59.757872 355.01189 -380.0779 0 370200 -380.07858 -380.07858 -0.95985521 -0.074280824 -5.3016384 2.4963535 -380.07858 0 370300 -380.07859 -380.07859 -1.7846888 -1.256236 -2.6143933 -1.4834369 -380.07859 0 370400 -380.0786 -380.0786 -0.6344224 -0.84148561 -0.27343005 -0.78835153 -380.0786 0 370500 -380.0786 -380.0786 0.0062277968 -0.16754109 -0.078938646 0.26516312 -380.0786 0 370520 -380.0786 -380.0786 0.010100818 0.0062542773 0.014774995 0.0092731819 -380.0786 0 Loop time of 1.00479 on 1 procs for 393 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.077903573 -380.078595127 -380.078595127 Force two-norm initial, final = 0.45842 2.01124e-05 Force max component initial, final = 0.321773 1.29062e-05 Final line search alpha, max atom move = 1 1.29062e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88851 | 0.88851 | 0.88851 | 0.0 | 88.43 Neigh | 0.035278 | 0.035278 | 0.035278 | 0.0 | 3.51 Comm | 0.01946 | 0.01946 | 0.01946 | 0.0 | 1.94 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.05 Other | | 0.06097 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 370520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370520 -379.96536 -379.96536 13.628749 -448.71553 58.21535 431.38642 -379.96536 0 370600 -379.96655 -379.96655 2.4474253 -2.634034 5.0592636 4.9170462 -379.96655 0 370700 -379.96656 -379.96656 0.28560993 0.22790154 0.37338565 0.25554259 -379.96656 0 370800 -379.96656 -379.96656 -0.038085311 -0.055541257 -0.067074642 0.0083599673 -379.96656 0 370900 -379.96656 -379.96656 0.0014552802 0.00060210149 0.0023655857 0.0013981534 -379.96656 0 371000 -379.96656 -379.96656 3.115062e-07 9.8719707e-08 4.9175207e-07 3.4404681e-07 -379.96656 0 371018 -379.96656 -379.96656 -7.4164372e-09 -9.0447677e-09 -5.6530041e-09 -7.5515397e-09 -379.96656 0 Loop time of 1.59792 on 1 procs for 498 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 = -379.965360586 -379.966556492 -379.966556492 Force two-norm initial, final = 0.558783 1.52938e-11 Force max component initial, final = 0.392004 7.90442e-12 Final line search alpha, max atom move = 1 7.90442e-12 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3878 | 1.3878 | 1.3878 | 0.0 | 86.85 Neigh | 0.030501 | 0.030501 | 0.030501 | 0.0 | 1.91 Comm | 0.024148 | 0.024148 | 0.024148 | 0.0 | 1.51 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.04 Other | | 0.1546 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 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 : 371018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371018 -379.84775 -379.84775 58.840083 -381.83066 73.990364 484.36054 -379.84775 0 371100 -379.84942 -379.84942 7.0144939 11.174871 14.37222 -4.5036094 -379.84942 0 371200 -379.84943 -379.84943 0.63221396 0.54637735 1.9972902 -0.64702573 -379.84943 0 371300 -379.84943 -379.84943 0.38294359 0.98401133 0.58531716 -0.42049773 -379.84943 0 371400 -379.84943 -379.84943 -0.0012577257 0.017606774 -0.0040950567 -0.017284894 -379.84943 0 371500 -379.84943 -379.84943 0.0005887525 -0.0025458884 0.0042870955 2.505038e-05 -379.84943 0 371600 -379.84943 -379.84943 -0.00068462018 0.0016043882 -0.0028600896 -0.00079815912 -379.84943 0 371700 -379.84943 -379.84943 0.00022468234 -8.1415129e-05 0.00027296735 0.0004824948 -379.84943 0 371800 -379.84943 -379.84943 -2.6379363e-09 -8.991662e-09 1.5635772e-09 -4.8572404e-10 -379.84943 0 371882 -379.84943 -379.84943 3.0582527e-09 1.0627315e-08 -6.2290182e-10 -8.2965447e-10 -379.84943 0 Loop time of 2.01221 on 1 procs for 864 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.847751461 -379.849428122 -379.849428122 Force two-norm initial, final = 0.560708 1.0343e-11 Force max component initial, final = 0.42316 9.28782e-12 Final line search alpha, max atom move = 1 9.28782e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7762 | 1.7762 | 1.7762 | 0.0 | 88.27 Neigh | 0.065117 | 0.065117 | 0.065117 | 0.0 | 3.24 Comm | 0.054011 | 0.054011 | 0.054011 | 0.0 | 2.68 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.05 Other | | 0.1157 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371882 -379.73534 -379.73534 117.02056 -238.4974 82.221625 507.33744 -379.73534 0 371900 -379.7371 -379.7371 8.3566539 -14.515945 36.036699 3.5492075 -379.7371 0 372000 -379.73729 -379.73729 3.504458 1.5551568 7.4732412 1.4849762 -379.73729 0 372100 -379.73729 -379.73729 2.3342352 2.2114042 -0.45740736 5.2487087 -379.73729 0 372200 -379.73729 -379.73729 0.65018087 0.37187411 1.046756 0.53191245 -379.73729 0 372300 -379.73729 -379.73729 0.20661844 0.35689405 0.011870934 0.25109033 -379.73729 0 372400 -379.73729 -379.73729 0.036476484 0.015473459 0.070216032 0.023739963 -379.73729 0 372500 -379.73729 -379.73729 0.00020567275 0.00038020685 -8.7500524e-05 0.00032431192 -379.73729 0 372600 -379.73729 -379.73729 -7.6516622e-07 -5.2078863e-07 -1.0636836e-06 -7.1102639e-07 -379.73729 0 372700 -379.73729 -379.73729 -2.4656335e-08 -3.6361373e-08 -7.8936405e-08 4.1328774e-08 -379.73729 0 372746 -379.73729 -379.73729 -1.7821939e-09 -2.5475605e-09 -1.162433e-09 -1.6365883e-09 -379.73729 0 Loop time of 2.50439 on 1 procs for 864 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 = -379.73534139 -379.737291626 -379.737291626 Force two-norm initial, final = 0.517106 5.56199e-12 Force max component initial, final = 0.443274 2.22659e-12 Final line search alpha, max atom move = 1 2.22659e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1517 | 2.1517 | 2.1517 | 0.0 | 85.92 Neigh | 0.10568 | 0.10568 | 0.10568 | 0.0 | 4.22 Comm | 0.057962 | 0.057962 | 0.057962 | 0.0 | 2.31 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0011625 | 0.0011625 | 0.0011625 | 0.0 | 0.05 Other | | 0.1876 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35907 ave 35907 max 35907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35907 Ave neighs/atom = 309.543 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 : 372746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372746 -379.63803 -379.63803 138.2277 -141.19688 68.759735 487.12026 -379.63803 0 372800 -379.63975 -379.63975 -51.6404 -29.229345 -61.221362 -64.470493 -379.63975 0 372900 -379.63982 -379.63982 2.303918 2.648195 8.5742417 -4.3106827 -379.63982 0 373000 -379.63983 -379.63983 -0.84706871 -0.86089213 -2.2047889 0.52447487 -379.63983 0 373100 -379.63983 -379.63983 -0.15371507 -0.13333715 -0.15810143 -0.16970663 -379.63983 0 373200 -379.63983 -379.63983 -0.059478693 -0.0063229981 -0.097547245 -0.074565836 -379.63983 0 373300 -379.63983 -379.63983 -0.0040521199 -0.0031687262 -0.0072438412 -0.0017437923 -379.63983 0 373400 -379.63983 -379.63983 -0.00066993847 0.0015726108 -0.0020983502 -0.001484076 -379.63983 0 373500 -379.63983 -379.63983 -1.1771039e-05 -4.2858193e-05 -1.650074e-06 9.1951499e-06 -379.63983 0 373600 -379.63983 -379.63983 3.6780553e-08 1.5394201e-08 5.482938e-08 4.0118078e-08 -379.63983 0 373677 -379.63983 -379.63983 -4.3536382e-08 -4.6658545e-08 -4.7007783e-08 -3.6942817e-08 -379.63983 0 Loop time of 3.34867 on 1 procs for 931 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 = -379.638031909 -379.639825317 -379.639825317 Force two-norm initial, final = 0.467886 6.64857e-11 Force max component initial, final = 0.425679 4.10851e-11 Final line search alpha, max atom move = 1 4.10851e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8639 | 2.8639 | 2.8639 | 0.0 | 85.52 Neigh | 0.20051 | 0.20051 | 0.20051 | 0.0 | 5.99 Comm | 0.076751 | 0.076751 | 0.076751 | 0.0 | 2.29 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0011821 | 0.0011821 | 0.0011821 | 0.0 | 0.04 Other | | 0.2061 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35923 ave 35923 max 35923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35923 Ave neighs/atom = 309.681 Neighbor list builds = 122 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373677 -379.56138 -379.56138 83.180837 -215.21896 56.656105 408.10536 -379.56138 0 373700 -379.56244 -379.56244 -45.369611 1.8055457 -64.841236 -73.073141 -379.56244 0 373800 -379.56253 -379.56253 -5.5142185 -4.861708 -1.7678817 -9.9130658 -379.56253 0 373900 -379.56254 -379.56254 0.74691917 0.57840574 0.77091198 0.8914398 -379.56254 0 374000 -379.56254 -379.56254 0.051994907 0.043487868 0.067636919 0.044859933 -379.56254 0 374100 -379.56254 -379.56254 -0.00062184443 -0.003178712 0.0011033385 0.00020984012 -379.56254 0 374200 -379.56254 -379.56254 -1.6126947e-06 -2.0565431e-06 9.035614e-08 -2.8718971e-06 -379.56254 0 374300 -379.56254 -379.56254 8.8869546e-07 9.4898885e-07 7.2074333e-07 9.9635421e-07 -379.56254 0 374375 -379.56254 -379.56254 2.4689261e-09 4.1311064e-09 -1.2619821e-09 4.537654e-09 -379.56254 0 Loop time of 1.70542 on 1 procs for 698 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.56138289 -379.562535536 -379.562535536 Force two-norm initial, final = 0.419192 7.59281e-12 Force max component initial, final = 0.356702 3.96581e-12 Final line search alpha, max atom move = 1 3.96581e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4848 | 1.4848 | 1.4848 | 0.0 | 87.06 Neigh | 0.023338 | 0.023338 | 0.023338 | 0.0 | 1.37 Comm | 0.040176 | 0.040176 | 0.040176 | 0.0 | 2.36 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.05 Other | | 0.1562 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 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 : 374375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374375 -379.50545 -379.50545 10.751314 -327.8005 49.812207 310.24224 -379.50545 0 374400 -379.50595 -379.50595 -1.2218158 13.534191 -0.71870075 -16.480938 -379.50595 0 374500 -379.506 -379.506 3.2434015 1.2865807 2.2238846 6.2197393 -379.506 0 374600 -379.506 -379.506 -1.6912508 -5.5999117 1.2074698 -0.68131038 -379.506 0 374700 -379.506 -379.506 -0.30795594 1.884953 0.42306415 -3.231885 -379.506 0 374800 -379.506 -379.506 0.038828438 0.038104298 0.039237213 0.039143804 -379.506 0 374900 -379.506 -379.506 0.0002224123 -0.00084246565 -0.0003355239 0.0018452264 -379.506 0 375000 -379.506 -379.506 -1.3209316e-05 -2.3164393e-05 -9.3395217e-06 -7.124034e-06 -379.506 0 375100 -379.506 -379.506 -3.1865434e-06 -3.7835622e-06 -2.279092e-06 -3.4969761e-06 -379.506 0 375102 -379.506 -379.506 -6.1806503e-09 -1.1574107e-07 -1.663107e-07 2.6350982e-07 -379.506 0 Loop time of 1.7397 on 1 procs for 727 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 = -379.505448586 -379.506001641 -379.506001641 Force two-norm initial, final = 0.401823 4.14889e-10 Force max component initial, final = 0.286557 2.30327e-10 Final line search alpha, max atom move = 1 2.30327e-10 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5435 | 1.5435 | 1.5435 | 0.0 | 88.72 Neigh | 0.047483 | 0.047483 | 0.047483 | 0.0 | 2.73 Comm | 0.058272 | 0.058272 | 0.058272 | 0.0 | 3.35 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.05 Other | | 0.08944 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 375102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375102 -379.47149 -379.47149 27.094081 -217.84295 41.65158 257.47361 -379.47149 0 375200 -379.47177 -379.47177 2.3961434 11.45342 -1.9779752 -2.2870142 -379.47177 0 375300 -379.47178 -379.47178 0.39885035 0.33955386 0.4583838 0.39861339 -379.47178 0 375400 -379.47178 -379.47178 0.031885497 0.085830454 -0.10834459 0.11817062 -379.47178 0 375500 -379.47178 -379.47178 0.0045220138 0.0087623306 0.0055474567 -0.00074374586 -379.47178 0 375600 -379.47178 -379.47178 -7.2174902e-07 -4.2493409e-06 3.3689336e-06 -1.2848397e-06 -379.47178 0 375695 -379.47178 -379.47178 2.0419933e-09 9.0283931e-10 1.1588117e-09 4.064329e-09 -379.47178 0 Loop time of 2.35076 on 1 procs for 593 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 = -379.471494422 -379.471779335 -379.471779335 Force two-norm initial, final = 0.299487 4.89501e-12 Force max component initial, final = 0.225097 3.55293e-12 Final line search alpha, max atom move = 1 3.55293e-12 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0412 | 2.0412 | 2.0412 | 0.0 | 86.83 Neigh | 0.094877 | 0.094877 | 0.094877 | 0.0 | 4.04 Comm | 0.056283 | 0.056283 | 0.056283 | 0.0 | 2.39 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.03 Other | | 0.1575 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5948 ave 5948 max 5948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 375695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375695 -379.46239 -379.46239 75.860518 -8.119417 27.5599 208.14107 -379.46239 0 375700 -379.46245 -379.46245 7.9875843 87.728679 -123.70046 59.934537 -379.46245 0 375800 -379.46251 -379.46251 1.5803735 4.7614396 -2.0080616 1.9877426 -379.46251 0 375900 -379.46251 -379.46251 0.20591552 0.58355626 1.0498109 -1.0156206 -379.46251 0 376000 -379.46251 -379.46251 -0.66629076 -1.4755452 -0.070468866 -0.45285816 -379.46251 0 376100 -379.46252 -379.46252 0.035551784 0.088315205 0.019931621 -0.0015914724 -379.46252 0 376200 -379.46252 -379.46252 0.0054607716 -0.0015205339 0.028151872 -0.010249023 -379.46252 0 376300 -379.46252 -379.46252 0.0010190239 -0.00088683901 0.0018570894 0.0020868213 -379.46252 0 376400 -379.46252 -379.46252 3.4948951e-07 2.0468399e-07 1.2223925e-07 7.215453e-07 -379.46252 0 376500 -379.46252 -379.46252 1.7261343e-08 -6.2616789e-09 4.0752132e-09 5.3970494e-08 -379.46252 0 376567 -379.46252 -379.46252 2.1776012e-08 1.0254974e-08 4.489048e-08 1.0182581e-08 -379.46252 0 Loop time of 2.15221 on 1 procs for 872 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 = -379.462386855 -379.462515041 -379.462515041 Force two-norm initial, final = 0.184959 4.15935e-11 Force max component initial, final = 0.181983 3.9253e-11 Final line search alpha, max atom move = 1 3.9253e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.937 | 1.937 | 1.937 | 0.0 | 90.00 Neigh | 0.057996 | 0.057996 | 0.057996 | 0.0 | 2.69 Comm | 0.03549 | 0.03549 | 0.03549 | 0.0 | 1.65 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.00102 | 0.00102 | 0.00102 | 0.0 | 0.05 Other | | 0.1204 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 376567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376567 -379.479 -379.479 107.20624 189.82064 10.986601 120.81149 -379.479 0 376600 -379.47904 -379.47904 21.93198 12.952893 36.005469 16.837578 -379.47904 0 376700 -379.47905 -379.47905 -2.5096685 -0.41376447 -3.4663328 -3.6489083 -379.47905 0 376800 -379.47905 -379.47905 -0.48454619 -1.112957 0.4509933 -0.79167489 -379.47905 0 376900 -379.47905 -379.47905 -0.69332669 0.21779435 -1.0777536 -1.2200208 -379.47905 0 377000 -379.47905 -379.47905 -0.067138817 -0.09031058 -0.1057077 -0.0053981756 -379.47905 0 377100 -379.47905 -379.47905 0.10408406 0.12804925 0.14673508 0.037467843 -379.47905 0 377200 -379.47905 -379.47905 -0.0004559253 -0.005596383 -0.011320954 0.015549561 -379.47905 0 377300 -379.47905 -379.47905 0.0058653476 0.029275832 -0.0026169376 -0.0090628519 -379.47905 0 377400 -379.47905 -379.47905 4.9730655e-05 -4.9481444e-05 0.0002618333 -6.3159894e-05 -379.47905 0 377500 -379.47905 -379.47905 -5.5375352e-06 -3.0291348e-05 -1.2254186e-05 2.5932928e-05 -379.47905 0 377600 -379.47905 -379.47905 -1.3284831e-07 -3.3078033e-07 1.8120659e-08 -8.5885272e-08 -379.47905 0 377693 -379.47905 -379.47905 3.4617211e-09 -2.1305251e-08 1.4141348e-08 1.7549067e-08 -379.47905 0 Loop time of 2.9346 on 1 procs for 1126 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 = -379.478999868 -379.479046642 -379.479046642 Force two-norm initial, final = 0.197838 2.78217e-11 Force max component initial, final = 0.165981 1.86293e-11 Final line search alpha, max atom move = 1 1.86293e-11 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6145 | 2.6145 | 2.6145 | 0.0 | 89.09 Neigh | 0.012568 | 0.012568 | 0.012568 | 0.0 | 0.43 Comm | 0.073208 | 0.073208 | 0.073208 | 0.0 | 2.49 Output | 0.016454 | 0.016454 | 0.016454 | 0.0 | 0.56 Modify | 0.001327 | 0.001327 | 0.001327 | 0.0 | 0.05 Other | | 0.2166 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 377693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377693 -379.51997 -379.51997 81.198499 284.03572 -5.3549935 -35.08523 -379.51997 0 377700 -379.5201 -379.5201 3.8919103 1.6524497 -10.481808 20.505089 -379.5201 0 377800 -379.52015 -379.52015 -14.855924 -18.081415 -13.373444 -13.112913 -379.52015 0 377900 -379.52016 -379.52016 1.459556 1.6964099 1.3304253 1.3518329 -379.52016 0 378000 -379.52016 -379.52016 -0.019060196 0.032996785 0.17608018 -0.26625756 -379.52016 0 378100 -379.52016 -379.52016 -0.03060879 -0.010939485 -0.025247735 -0.05563915 -379.52016 0 378200 -379.52016 -379.52016 -4.487764e-05 -4.843061e-05 -3.725137e-05 -4.895094e-05 -379.52016 0 378300 -379.52016 -379.52016 2.4385635e-07 1.7826087e-07 1.0976049e-07 4.435477e-07 -379.52016 0 378400 -379.52016 -379.52016 -1.0914045e-09 2.638032e-12 -2.1914761e-09 -1.0853754e-09 -379.52016 0 378465 -379.52016 -379.52016 3.7616988e-09 3.4763569e-09 2.4306271e-09 5.3781125e-09 -379.52016 0 Loop time of 2.08914 on 1 procs for 772 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 = -379.51996857 -379.52015629 -379.52015629 Force two-norm initial, final = 0.254013 6.26068e-12 Force max component initial, final = 0.248384 4.70344e-12 Final line search alpha, max atom move = 1 4.70344e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8732 | 1.8732 | 1.8732 | 0.0 | 89.66 Neigh | 0.023948 | 0.023948 | 0.023948 | 0.0 | 1.15 Comm | 0.032404 | 0.032404 | 0.032404 | 0.0 | 1.55 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.04 Other | | 0.1585 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 378465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378465 -379.58439 -379.58439 -47.241551 164.57022 -28.711975 -277.5829 -379.58439 0 378500 -379.58533 -379.58533 35.00491 73.940801 0.69875366 30.375174 -379.58533 0 378600 -379.58541 -379.58541 -0.1835639 5.3474751 -1.7947463 -4.1034204 -379.58541 0 378700 -379.58541 -379.58541 3.3129997 2.7723318 2.9706463 4.196021 -379.58541 0 378800 -379.58541 -379.58541 -0.78600256 -2.5585314 0.5217299 -0.32120619 -379.58541 0 378900 -379.58541 -379.58541 -0.99218069 -1.157644 -1.0875314 -0.73136668 -379.58541 0 379000 -379.58541 -379.58541 -0.51171758 -1.2975088 -1.0194068 0.78176284 -379.58541 0 379100 -379.58541 -379.58541 0.084674594 -0.095675089 -0.081138862 0.43083773 -379.58541 0 379200 -379.58541 -379.58541 -0.0097050122 0.08610854 -0.13089721 0.015673632 -379.58541 0 379300 -379.58541 -379.58541 -4.7104692e-05 -7.612808e-06 0.00028601771 -0.00041971898 -379.58541 0 379400 -379.58541 -379.58541 -0.00094476941 -0.00086844696 -0.00090845781 -0.0010574034 -379.58541 0 379500 -379.58541 -379.58541 3.2679625e-07 -1.350132e-05 -1.2222834e-05 2.6704543e-05 -379.58541 0 379600 -379.58541 -379.58541 6.6410352e-08 3.7409939e-07 1.4133702e-07 -3.1620535e-07 -379.58541 0 379700 -379.58541 -379.58541 7.6989024e-09 6.7094243e-09 1.1260284e-08 5.1269984e-09 -379.58541 0 379732 -379.58541 -379.58541 2.6353528e-10 -1.1167209e-09 -3.1833072e-10 2.2256575e-09 -379.58541 0 Loop time of 2.82689 on 1 procs for 1267 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 = -379.584391295 -379.585410662 -379.585410662 Force two-norm initial, final = 0.297538 2.87925e-12 Force max component initial, final = 0.242741 1.94641e-12 Final line search alpha, max atom move = 1 1.94641e-12 Iterations, force evaluations = 1267 2534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5077 | 2.5077 | 2.5077 | 0.0 | 88.71 Neigh | 0.052708 | 0.052708 | 0.052708 | 0.0 | 1.86 Comm | 0.070519 | 0.070519 | 0.070519 | 0.0 | 2.49 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.01 Modify | 0.0015168 | 0.0015168 | 0.0015168 | 0.0 | 0.05 Other | | 0.1941 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 379732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379732 -379.67401 -379.67401 -180.46165 30.604935 -62.05691 -509.93298 -379.67401 0 379800 -379.67621 -379.67621 24.930518 30.626707 29.109176 15.055672 -379.67621 0 379900 -379.6764 -379.6764 0.45133165 -1.3843762 -0.44054598 3.1789172 -379.6764 0 380000 -379.67641 -379.67641 -0.96946079 -1.8313076 0.48609251 -1.5631673 -379.67641 0 380100 -379.67641 -379.67641 0.11787567 -0.66587122 0.79027486 0.22922337 -379.67641 0 380148 -379.67641 -379.67641 0.050741109 0.030368825 0.073432181 0.04842232 -379.67641 0 Loop time of 0.865371 on 1 procs for 416 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 = -379.674011136 -379.676405312 -379.676405312 Force two-norm initial, final = 0.470717 8.60932e-05 Force max component initial, final = 0.445847 6.41822e-05 Final line search alpha, max atom move = 1 6.41822e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7076 | 0.7076 | 0.7076 | 0.0 | 81.77 Neigh | 0.077908 | 0.077908 | 0.077908 | 0.0 | 9.00 Comm | 0.022369 | 0.022369 | 0.022369 | 0.0 | 2.58 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.06 Other | | 0.05689 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35911 ave 35911 max 35911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35911 Ave neighs/atom = 309.578 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 : 380148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380148 -379.78684 -379.78684 -181.51766 133.87669 -79.484461 -598.94521 -379.78684 0 380200 -379.78962 -379.78962 3.9033391 16.81986 11.416634 -16.526477 -379.78962 0 380300 -379.78969 -379.78969 2.8017925 2.9799737 -0.53140433 5.956808 -379.78969 0 380400 -379.78969 -379.78969 -0.57609754 -1.8742633 -1.6718131 1.8177838 -379.78969 0 380500 -379.78969 -379.78969 0.5199003 0.41208806 0.88943335 0.25817949 -379.78969 0 380600 -379.78969 -379.78969 0.32088201 0.0038636351 0.45472806 0.50405435 -379.78969 0 380700 -379.78969 -379.78969 0.0052030602 0.016389025 -0.008594854 0.00781501 -379.78969 0 380800 -379.78969 -379.78969 0.00048921854 -0.00010526492 0.0021926003 -0.00061967974 -379.78969 0 380900 -379.78969 -379.78969 8.7477439e-09 -1.300717e-06 -4.3848187e-07 1.7654421e-06 -379.78969 0 381000 -379.78969 -379.78969 -9.7716083e-09 -1.7726082e-09 -2.1910478e-08 -5.6317391e-09 -379.78969 0 381041 -379.78969 -379.78969 2.1897931e-08 -1.7555006e-08 1.7528627e-08 6.5720173e-08 -379.78969 0 Loop time of 2.65818 on 1 procs for 893 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 = -379.78683875 -379.78969305 -379.78969305 Force two-norm initial, final = 0.563327 6.77359e-11 Force max component initial, final = 0.523499 5.74468e-11 Final line search alpha, max atom move = 1 5.74468e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3464 | 2.3464 | 2.3464 | 0.0 | 88.27 Neigh | 0.054667 | 0.054667 | 0.054667 | 0.0 | 2.06 Comm | 0.051759 | 0.051759 | 0.051759 | 0.0 | 1.95 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0011156 | 0.0011156 | 0.0011156 | 0.0 | 0.04 Other | | 0.204 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 381041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381041 -379.91286 -379.91286 -91.095444 347.30295 -65.636923 -554.95236 -379.91286 0 381100 -379.91506 -379.91506 -33.262492 1.6526364 -55.127855 -46.312258 -379.91506 0 381200 -379.91514 -379.91514 2.6931307 -3.2485169 4.5959677 6.7319413 -379.91514 0 381300 -379.91514 -379.91514 -2.4775048 -2.3395281 -2.1132001 -2.9797861 -379.91514 0 381400 -379.91514 -379.91514 0.15622369 -0.74240568 0.43070319 0.78037355 -379.91514 0 381500 -379.91514 -379.91514 0.022993697 0.062495482 -0.00054112418 0.0070267323 -379.91514 0 381600 -379.91514 -379.91514 0.01978892 -0.032963864 0.040055918 0.052274705 -379.91514 0 381700 -379.91514 -379.91514 0.0072818807 0.0044972957 -0.0013844619 0.018732808 -379.91514 0 381800 -379.91514 -379.91514 -0.00075197999 0.00035002181 -0.0026228407 1.6878925e-05 -379.91514 0 381900 -379.91514 -379.91514 2.2582137e-06 2.108984e-06 2.3014241e-06 2.364233e-06 -379.91514 0 381906 -379.91514 -379.91514 6.1603693e-07 6.5366762e-07 5.9461602e-07 5.9982715e-07 -379.91514 0 Loop time of 2.0051 on 1 procs for 865 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 = -379.912864433 -379.915143661 -379.915143661 Force two-norm initial, final = 0.593729 1.16237e-09 Force max component initial, final = 0.4849 5.70892e-10 Final line search alpha, max atom move = 1 5.70892e-10 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7226 | 1.7226 | 1.7226 | 0.0 | 85.91 Neigh | 0.06661 | 0.06661 | 0.06661 | 0.0 | 3.32 Comm | 0.052104 | 0.052104 | 0.052104 | 0.0 | 2.60 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0011206 | 0.0011206 | 0.0011206 | 0.0 | 0.06 Other | | 0.1625 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 Neighbor list builds = 69 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 : 381906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381906 -380.03884 -380.03884 2.9224481 491.23153 -41.154286 -441.3099 -380.03884 0 382000 -380.04025 -380.04025 0.24874342 2.3767222 -1.1510355 -0.47945645 -380.04025 0 382100 -380.04025 -380.04025 1.8626447 2.0780309 2.6526152 0.85728799 -380.04025 0 382200 -380.04026 -380.04026 -1.5941043 -1.5995622 -1.7989307 -1.38382 -380.04026 0 382300 -380.04026 -380.04026 -0.0037574527 -0.021212236 -0.0050140742 0.014953952 -380.04026 0 382325 -380.04026 -380.04026 0.01570155 0.0059012104 0.027621768 0.013581673 -380.04026 0 Loop time of 1.54192 on 1 procs for 419 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.038841888 -380.040255825 -380.040255825 Force two-norm initial, final = 0.59068 2.76598e-05 Force max component initial, final = 0.429147 2.41327e-05 Final line search alpha, max atom move = 1 2.41327e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3683 | 1.3683 | 1.3683 | 0.0 | 88.74 Neigh | 0.052526 | 0.052526 | 0.052526 | 0.0 | 3.41 Comm | 0.064601 | 0.064601 | 0.064601 | 0.0 | 4.19 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.01 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.04 Other | | 0.05583 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 382325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382325 -380.15431 -380.15431 35.591082 454.88747 -32.825504 -315.28872 -380.15431 0 382400 -380.15501 -380.15501 -9.9993757 -20.075632 3.7447865 -13.667281 -380.15501 0 382500 -380.15501 -380.15501 2.7093529 2.3007078 1.7435127 4.0838382 -380.15501 0 382600 -380.15501 -380.15501 -0.014162838 -0.055095777 -0.042621868 0.05522913 -380.15501 0 382700 -380.15501 -380.15501 0.089289616 0.098764282 0.076957391 0.092147173 -380.15501 0 382800 -380.15501 -380.15501 2.3545681e-05 -0.00023040681 0.00020958237 9.1461486e-05 -380.15501 0 Loop time of 1.5685 on 1 procs for 475 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 = -380.154310855 -380.155014373 -380.155014373 Force two-norm initial, final = 0.492167 2.9375e-07 Force max component initial, final = 0.397373 2.01208e-07 Final line search alpha, max atom move = 1 2.01208e-07 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4065 | 1.4065 | 1.4065 | 0.0 | 89.67 Neigh | 0.038929 | 0.038929 | 0.038929 | 0.0 | 2.48 Comm | 0.019129 | 0.019129 | 0.019129 | 0.0 | 1.22 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.03 Other | | 0.1033 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 Neighbor list builds = 39 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 : 382800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382800 -380.25365 -380.25365 39.61642 360.76705 -10.550707 -231.36709 -380.25365 0 382900 -380.25397 -380.25397 0.070603763 0.20056348 -0.81075258 0.82200039 -380.25397 0 383000 -380.25397 -380.25397 -0.013690782 -0.017325622 -0.013110183 -0.010636541 -380.25397 0 383100 -380.25397 -380.25397 -0.0037147334 -0.0050157566 -0.00097423207 -0.0051542117 -380.25397 0 383200 -380.25397 -380.25397 -6.4300254e-07 -4.7425342e-05 -4.3195864e-05 8.8692199e-05 -380.25397 0 383300 -380.25397 -380.25397 -2.538418e-09 7.5299245e-09 1.2384545e-08 -2.7529723e-08 -380.25397 0 383398 -380.25397 -380.25397 2.0759174e-09 -3.1457346e-09 3.7038036e-09 5.6696833e-09 -380.25397 0 Loop time of 1.58155 on 1 procs for 598 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 = -380.253648425 -380.25396567 -380.25396567 Force two-norm initial, final = 0.378498 8.54446e-12 Force max component initial, final = 0.31515 4.95358e-12 Final line search alpha, max atom move = 1 4.95358e-12 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3929 | 1.3929 | 1.3929 | 0.0 | 88.07 Neigh | 0.024343 | 0.024343 | 0.024343 | 0.0 | 1.54 Comm | 0.024194 | 0.024194 | 0.024194 | 0.0 | 1.53 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.04 Other | | 0.1393 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 383398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383398 -380.33481 -380.33481 22.394172 265.70275 37.284594 -235.80483 -380.33481 0 383400 -380.33485 -380.33485 25.305285 20.304588 8.285799 47.325467 -380.33485 0 383500 -380.33505 -380.33505 -3.0735744 -8.4020652 -1.8888199 1.0701617 -380.33505 0 383600 -380.33505 -380.33505 1.4392337 1.2447305 2.6842946 0.38867586 -380.33505 0 383700 -380.33505 -380.33505 -0.0013663837 -0.0062479742 0.0086392816 -0.0064904585 -380.33505 0 383800 -380.33505 -380.33505 -0.00065936913 -0.00098860629 -0.00053048635 -0.00045901476 -380.33505 0 383900 -380.33505 -380.33505 -2.4731506e-06 -2.0544118e-05 -2.7488769e-05 4.0613435e-05 -380.33505 0 384000 -380.33505 -380.33505 -1.185443e-07 -1.776046e-07 -1.5811426e-07 -1.9914041e-08 -380.33505 0 384090 -380.33505 -380.33505 -2.4606385e-09 -9.0569266e-09 2.4213386e-09 -7.4632742e-10 -380.33505 0 Loop time of 2.25052 on 1 procs for 692 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.334813395 -380.335049331 -380.335049331 Force two-norm initial, final = 0.314607 8.47167e-12 Force max component initial, final = 0.232107 7.91021e-12 Final line search alpha, max atom move = 1 7.91021e-12 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9641 | 1.9641 | 1.9641 | 0.0 | 87.27 Neigh | 0.049793 | 0.049793 | 0.049793 | 0.0 | 2.21 Comm | 0.052561 | 0.052561 | 0.052561 | 0.0 | 2.34 Output | 0.016818 | 0.016818 | 0.016818 | 0.0 | 0.75 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.04 Other | | 0.1664 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 384090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384090 -380.39772 -380.39772 -6.3540117 148.03926 94.919169 -262.02047 -380.39772 0 384100 -380.39788 -380.39788 8.2780405 51.372875 -78.743665 52.204912 -380.39788 0 384200 -380.39797 -380.39797 2.1223943 -3.7880124 5.2882033 4.8669919 -380.39797 0 384300 -380.39797 -380.39797 0.042985499 0.068519649 -0.053939947 0.11437679 -380.39797 0 384400 -380.39797 -380.39797 0.012717216 0.025198048 0.0088137991 0.0041398027 -380.39797 0 384500 -380.39797 -380.39797 1.2333006e-07 -4.5820483e-07 2.8215276e-07 5.4604225e-07 -380.39797 0 384576 -380.39797 -380.39797 -8.1981195e-09 -1.7029797e-08 2.1788025e-08 -2.9352587e-08 -380.39797 0 Loop time of 1.51249 on 1 procs for 486 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.397724603 -380.397973308 -380.397973308 Force two-norm initial, final = 0.278295 9.61465e-11 Force max component initial, final = 0.228889 2.56449e-11 Final line search alpha, max atom move = 1 2.56449e-11 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2939 | 1.2939 | 1.2939 | 0.0 | 85.55 Neigh | 0.036816 | 0.036816 | 0.036816 | 0.0 | 2.43 Comm | 0.050904 | 0.050904 | 0.050904 | 0.0 | 3.37 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.04 Other | | 0.1301 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 384576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384576 -380.44206 -380.44206 -20.93773 21.483932 155.84125 -240.13837 -380.44206 0 384600 -380.44225 -380.44225 0.082651311 -3.915356 -0.84410879 5.0074187 -380.44225 0 384700 -380.44228 -380.44228 0.39622695 0.55817289 0.42308231 0.20742565 -380.44228 0 384800 -380.44228 -380.44228 0.0095927406 0.074575761 -0.0096886053 -0.036108934 -380.44228 0 384900 -380.44228 -380.44228 0.002746345 -0.00053909534 0.012572976 -0.0037948454 -380.44228 0 385000 -380.44228 -380.44228 -2.2018819e-05 3.3384159e-05 -4.8273548e-06 -9.4613261e-05 -380.44228 0 385031 -380.44228 -380.44228 6.0292744e-06 -1.7219418e-05 4.7694847e-05 -1.2387606e-05 -380.44228 0 Loop time of 1.41793 on 1 procs for 455 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 = -380.442059439 -380.442279713 -380.442279713 Force two-norm initial, final = 0.253343 4.90667e-08 Force max component initial, final = 0.209767 4.16569e-08 Final line search alpha, max atom move = 1 4.16569e-08 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2065 | 1.2065 | 1.2065 | 0.0 | 85.09 Neigh | 0.073159 | 0.073159 | 0.073159 | 0.0 | 5.16 Comm | 0.035992 | 0.035992 | 0.035992 | 0.0 | 2.54 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.04 Other | | 0.1016 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 385031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385031 -380.46669 -380.46669 -16.551027 -93.835785 214.56049 -170.37779 -380.46669 0 385100 -380.46682 -380.46682 -10.027089 -7.0856581 -17.862597 -5.1330105 -380.46682 0 385200 -380.46683 -380.46683 0.31208498 2.6658682 1.0956863 -2.8252995 -380.46683 0 385300 -380.46683 -380.46683 -0.65404059 -0.94652814 -0.035240055 -0.98035358 -380.46683 0 385322 -380.46683 -380.46683 -0.11754291 -0.23010861 -0.11351775 -0.0090023596 -380.46683 0 Loop time of 0.988771 on 1 procs for 291 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 = -380.466690403 -380.46682853 -380.46682853 Force two-norm initial, final = 0.254605 0.000226313 Force max component initial, final = 0.187416 0.000201005 Final line search alpha, max atom move = 1 0.000201005 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85825 | 0.85825 | 0.85825 | 0.0 | 86.80 Neigh | 0.032054 | 0.032054 | 0.032054 | 0.0 | 3.24 Comm | 0.026662 | 0.026662 | 0.026662 | 0.0 | 2.70 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.04 Other | | 0.07134 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35990 ave 35990 max 35990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35990 Ave neighs/atom = 310.259 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385322 -380.47014 -380.47014 -3.3564161 -198.4866 262.11484 -73.697481 -380.47014 0 385400 -380.47021 -380.47021 1.4016674 2.3522906 4.1671322 -2.3144207 -380.47021 0 385500 -380.47021 -380.47021 1.7329123 0.1477414 1.0987048 3.9522906 -380.47021 0 385600 -380.47021 -380.47021 1.5435696 1.4875612 1.607501 1.5356465 -380.47021 0 385700 -380.47021 -380.47021 -0.20873952 -0.10412766 -0.086625259 -0.43546565 -380.47021 0 385800 -380.47021 -380.47021 -0.036538835 -0.014080496 -0.015594199 -0.079941809 -380.47021 0 385900 -380.47021 -380.47021 -0.016415769 -0.022704554 -0.019832182 -0.0067105702 -380.47021 0 386000 -380.47021 -380.47021 -0.01544766 -0.00098749375 -0.0080206477 -0.037334838 -380.47021 0 386100 -380.47021 -380.47021 2.6469374e-07 -1.9095906e-05 1.6781504e-05 3.108483e-06 -380.47021 0 386200 -380.47021 -380.47021 -7.5821826e-08 -5.4652307e-08 -9.6055123e-08 -7.6758048e-08 -380.47021 0 386300 -380.47021 -380.47021 2.8544895e-08 3.3953626e-08 4.2240058e-08 9.4409999e-09 -380.47021 0 386400 -380.47021 -380.47021 6.127224e-09 3.3276329e-08 -4.470701e-08 2.9812354e-08 -380.47021 0 386444 -380.47021 -380.47021 1.5251718e-08 2.5804293e-08 1.3064929e-08 6.8859315e-09 -380.47021 0 Loop time of 2.90706 on 1 procs for 1122 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.470136953 -380.470211469 -380.470211469 Force two-norm initial, final = 0.294918 2.67332e-11 Force max component initial, final = 0.228948 2.25424e-11 Final line search alpha, max atom move = 1 2.25424e-11 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6551 | 2.6551 | 2.6551 | 0.0 | 91.33 Neigh | 0.0046129 | 0.0046129 | 0.0046129 | 0.0 | 0.16 Comm | 0.049392 | 0.049392 | 0.049392 | 0.0 | 1.70 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.01 Modify | 0.0013423 | 0.0013423 | 0.0013423 | 0.0 | 0.05 Other | | 0.1963 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36006 ave 36006 max 36006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36006 Ave neighs/atom = 310.397 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 : 386444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386444 -380.45094 -380.45094 12.396717 -271.16938 279.71357 28.64596 -380.45094 0 386500 -380.451 -380.451 -1.9281446 -0.42236048 -4.3008104 -1.0612629 -380.451 0 386600 -380.451 -380.451 -4.2249734 -5.0220608 -4.0931148 -3.5597444 -380.451 0 386700 -380.451 -380.451 -0.14158873 -0.21449415 -0.067339413 -0.14293264 -380.451 0 386800 -380.451 -380.451 -0.0093874286 0.022313129 -0.071589451 0.021114036 -380.451 0 386900 -380.451 -380.451 -9.8951256e-06 -6.0438772e-06 -3.581883e-06 -2.0059617e-05 -380.451 0 387000 -380.451 -380.451 -9.3795622e-08 -3.2985661e-07 -5.4114729e-07 5.8961703e-07 -380.451 0 387100 -380.451 -380.451 -1.0221955e-09 -2.5371378e-09 2.3299397e-09 -2.8593885e-09 -380.451 0 387180 -380.451 -380.451 1.9233578e-09 2.150512e-09 3.0434918e-09 5.7606948e-10 -380.451 0 Loop time of 2.14207 on 1 procs for 736 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 = -380.450935652 -380.450997737 -380.450997737 Force two-norm initial, final = 0.341381 3.49123e-12 Force max component initial, final = 0.244317 2.6578e-12 Final line search alpha, max atom move = 1 2.6578e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9652 | 1.9652 | 1.9652 | 0.0 | 91.74 Neigh | 0.002538 | 0.002538 | 0.002538 | 0.0 | 0.12 Comm | 0.046475 | 0.046475 | 0.046475 | 0.0 | 2.17 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00092959 | 0.00092959 | 0.00092959 | 0.0 | 0.04 Other | | 0.1267 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5920 ave 5920 max 5920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 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 : 387180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387180 -380.40871 -380.40871 4.1010502 -343.11412 239.68396 115.73332 -380.40871 0 387200 -380.40879 -380.40879 0.32479949 6.1976231 -3.4864479 -1.7367767 -380.40879 0 387300 -380.40879 -380.40879 -0.41663352 1.6603193 -0.6214725 -2.2887473 -380.40879 0 387400 -380.40879 -380.40879 -0.19078059 0.2667546 -0.12459803 -0.71449835 -380.40879 0 387500 -380.40879 -380.40879 0.30296718 0.45457579 0.080187989 0.37413777 -380.40879 0 387600 -380.40879 -380.40879 -0.0061459278 -0.0072532928 -0.0021454309 -0.0090390597 -380.40879 0 387700 -380.40879 -380.40879 -6.6094047e-06 1.9960847e-05 3.2413249e-05 -7.220231e-05 -380.40879 0 387800 -380.40879 -380.40879 1.671791e-08 3.8683306e-08 -1.3650258e-07 1.47973e-07 -380.40879 0 387897 -380.40879 -380.40879 -8.9755266e-09 -9.8721307e-09 -6.1692921e-09 -1.0885157e-08 -380.40879 0 Loop time of 2.34279 on 1 procs for 717 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 = -380.408706647 -380.408792521 -380.408792521 Force two-norm initial, final = 0.37948 1.43243e-11 Force max component initial, final = 0.299696 9.50712e-12 Final line search alpha, max atom move = 1 9.50712e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1469 | 2.1469 | 2.1469 | 0.0 | 91.64 Neigh | 0.01482 | 0.01482 | 0.01482 | 0.0 | 0.63 Comm | 0.042439 | 0.042439 | 0.042439 | 0.0 | 1.81 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.04 Other | | 0.1375 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 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 : 387897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387897 -380.34485 -380.34485 93.823333 79.657022 -231.05474 432.86771 -380.34485 0 387900 -380.34493 -380.34493 53.569853 -35.160305 38.568568 157.3013 -380.34493 0 388000 -380.34548 -380.34548 12.57265 -11.451099 36.725198 12.44385 -380.34548 0 388100 -380.34549 -380.34549 2.0463941 2.8144166 2.0198533 1.3049124 -380.34549 0 388200 -380.34549 -380.34549 -0.24555977 -0.88468107 -0.10045659 0.24845837 -380.34549 0 388300 -380.34549 -380.34549 0.031440278 0.25300685 -0.15015427 -0.0085317391 -380.34549 0 388400 -380.34549 -380.34549 -0.00064912509 0.00095396278 -0.00073315467 -0.0021681834 -380.34549 0 388500 -380.34549 -380.34549 0.00016998968 3.6207747e-05 5.8691921e-05 0.00041506938 -380.34549 0 388600 -380.34549 -380.34549 8.2616692e-07 -4.3018463e-06 5.4467118e-06 1.3336353e-06 -380.34549 0 388700 -380.34549 -380.34549 -4.4274353e-09 -8.4766383e-10 -1.2023158e-08 -4.114836e-10 -380.34549 0 388733 -380.34549 -380.34549 2.1986618e-09 2.294884e-09 3.0399027e-09 1.2611987e-09 -380.34549 0 Loop time of 2.31968 on 1 procs for 836 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 = -380.344854683 -380.345489065 -380.345489065 Force two-norm initial, final = 0.441065 6.22322e-12 Force max component initial, final = 0.378092 2.65589e-12 Final line search alpha, max atom move = 1 2.65589e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9205 | 1.9205 | 1.9205 | 0.0 | 82.79 Neigh | 0.13907 | 0.13907 | 0.13907 | 0.0 | 6.00 Comm | 0.061681 | 0.061681 | 0.061681 | 0.0 | 2.66 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.01 Modify | 0.0011067 | 0.0011067 | 0.0011067 | 0.0 | 0.05 Other | | 0.1971 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 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 : 388733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388733 -380.27297 -380.27297 11.440479 -386.43349 154.49958 266.25535 -380.27297 0 388800 -380.27322 -380.27322 7.9708216 3.163113 3.224841 17.524511 -380.27322 0 388900 -380.27323 -380.27323 0.38458662 0.04161808 -1.4198353 2.531977 -380.27323 0 389000 -380.27323 -380.27323 -0.12269643 -0.22581271 0.32066419 -0.46294076 -380.27323 0 389045 -380.27323 -380.27323 -0.0056718512 -0.0074262869 -0.0064948136 -0.0030944531 -380.27323 0 Loop time of 1.03755 on 1 procs for 312 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 = -380.272972025 -380.27322629 -380.27322629 Force two-norm initial, final = 0.433404 1.65615e-05 Force max component initial, final = 0.337557 6.48891e-06 Final line search alpha, max atom move = 1 6.48891e-06 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80923 | 0.80923 | 0.80923 | 0.0 | 78.00 Neigh | 0.15489 | 0.15489 | 0.15489 | 0.0 | 14.93 Comm | 0.017691 | 0.017691 | 0.017691 | 0.0 | 1.71 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.04 Other | | 0.05528 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35990 ave 35990 max 35990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35990 Ave neighs/atom = 310.259 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389045 -380.1859 -380.1859 -18.777973 -477.6807 53.255793 368.09099 -380.1859 0 389100 -380.18644 -380.18644 -8.5401521 -10.085987 -11.917027 -3.617442 -380.18644 0 389200 -380.18645 -380.18645 -0.15296333 -0.085999886 -0.54044354 0.16755345 -380.18645 0 389300 -380.18645 -380.18645 0.075737097 0.12373838 0.04491078 0.058562131 -380.18645 0 389361 -380.18645 -380.18645 0.012171571 0.013163799 0.0094514448 0.013899469 -380.18645 0 Loop time of 0.968071 on 1 procs for 316 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 = -380.185897322 -380.186446044 -380.186446044 Force two-norm initial, final = 0.53326 1.87319e-05 Force max component initial, final = 0.417268 1.21389e-05 Final line search alpha, max atom move = 1 1.21389e-05 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86768 | 0.86768 | 0.86768 | 0.0 | 89.63 Neigh | 0.024425 | 0.024425 | 0.024425 | 0.0 | 2.52 Comm | 0.013457 | 0.013457 | 0.013457 | 0.0 | 1.39 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.04 Other | | 0.06205 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 Neighbor list builds = 35 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 : 389361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389361 -380.09198 -380.09198 5.1064581 -435.2979 3.7041317 446.91315 -380.09198 0 389400 -380.09286 -380.09286 -32.363455 10.159263 -31.509443 -75.740186 -380.09286 0 389500 -380.09289 -380.09289 0.21981749 -0.92257573 0.29980591 1.2822223 -380.09289 0 389600 -380.09289 -380.09289 -0.80842388 -1.3506074 -1.3742428 0.29957856 -380.09289 0 389700 -380.09289 -380.09289 0.33158577 0.46156091 -0.42504593 0.95824233 -380.09289 0 389800 -380.09289 -380.09289 -0.040427172 0.24638748 -0.18374775 -0.18392124 -380.09289 0 389900 -380.09289 -380.09289 -0.022531441 -0.022658532 -0.020539302 -0.024396491 -380.09289 0 390000 -380.09289 -380.09289 -0.018677223 -0.010837371 -0.035601128 -0.0095931678 -380.09289 0 390009 -380.09289 -380.09289 0.030874625 0.025113328 0.047056387 0.02045416 -380.09289 0 Loop time of 1.46559 on 1 procs for 648 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.09197799 -380.092892165 -380.092892165 Force two-norm initial, final = 0.553539 5.0908e-05 Force max component initial, final = 0.390388 4.11036e-05 Final line search alpha, max atom move = 1 4.11036e-05 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3237 | 1.3237 | 1.3237 | 0.0 | 90.32 Neigh | 0.026711 | 0.026711 | 0.026711 | 0.0 | 1.82 Comm | 0.039075 | 0.039075 | 0.039075 | 0.0 | 2.67 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.05 Other | | 0.07524 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 390009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390009 -380.00105 -380.00105 67.881327 -268.54112 6.1350432 466.05006 -380.00105 0 390100 -380.00217 -380.00217 1.3124509 2.2155603 4.0656879 -2.3438956 -380.00217 0 390200 -380.00217 -380.00217 -0.28172163 0.44282448 -0.4044306 -0.88355876 -380.00217 0 390300 -380.00217 -380.00217 0.34488281 0.025234582 0.40012237 0.6092915 -380.00217 0 390400 -380.00217 -380.00217 -0.0050722072 0.012839255 -0.036653867 0.00859799 -380.00217 0 390500 -380.00217 -380.00217 -0.00075529721 -0.00036262478 -0.00042603204 -0.0014772348 -380.00217 0 390600 -380.00217 -380.00217 -3.1460625e-05 2.4365003e-05 6.2534304e-06 -0.00012500031 -380.00217 0 390678 -380.00217 -380.00217 -3.1228975e-06 -2.1583374e-06 2.6491625e-05 -3.370198e-05 -380.00217 0 Loop time of 1.37352 on 1 procs for 669 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 = -380.001050859 -380.002172573 -380.002172573 Force two-norm initial, final = 0.483279 4.52941e-08 Force max component initial, final = 0.407112 2.94355e-08 Final line search alpha, max atom move = 1 2.94355e-08 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2422 | 1.2422 | 1.2422 | 0.0 | 90.44 Neigh | 0.022555 | 0.022555 | 0.022555 | 0.0 | 1.64 Comm | 0.028077 | 0.028077 | 0.028077 | 0.0 | 2.04 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.05 Other | | 0.07983 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 31 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 : 390678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390678 -379.92197 -379.92197 85.264459 -177.28676 22.549957 410.53018 -379.92197 0 390700 -379.92284 -379.92284 -5.2597871 24.2531 -13.093951 -26.938511 -379.92284 0 390800 -379.92293 -379.92293 4.5582185 4.2781662 0.93938905 8.4571003 -379.92293 0 390900 -379.92293 -379.92293 0.36389302 -0.58484913 -0.67579835 2.3523265 -379.92293 0 391000 -379.92293 -379.92293 0.1063184 0.94459269 -0.37369612 -0.25194136 -379.92293 0 391100 -379.92293 -379.92293 -0.071262465 0.15577038 -0.49930502 0.12974725 -379.92293 0 391200 -379.92293 -379.92293 0.0014924117 0.00066128813 0.00048854247 0.0033274044 -379.92293 0 391300 -379.92293 -379.92293 -0.00050293294 -0.00097491953 0.0004172202 -0.00095109949 -379.92293 0 391400 -379.92293 -379.92293 1.8105391e-05 1.8620193e-05 1.6806302e-05 1.8889677e-05 -379.92293 0 391500 -379.92293 -379.92293 7.5521489e-09 1.4622095e-08 4.6323441e-09 3.4020078e-09 -379.92293 0 391536 -379.92293 -379.92293 -1.9904131e-08 -3.596115e-08 9.1357937e-10 -2.4664821e-08 -379.92293 0 Loop time of 2.1935 on 1 procs for 858 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 = -379.921969973 -379.922932468 -379.922932468 Force two-norm initial, final = 0.40526 3.81957e-11 Force max component initial, final = 0.358639 3.14212e-11 Final line search alpha, max atom move = 1 3.14212e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9427 | 1.9427 | 1.9427 | 0.0 | 88.57 Neigh | 0.074893 | 0.074893 | 0.074893 | 0.0 | 3.41 Comm | 0.036779 | 0.036779 | 0.036779 | 0.0 | 1.68 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.04 Other | | 0.138 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 391536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391536 -379.85876 -379.85876 10.757161 -282.72171 29.593776 285.39942 -379.85876 0 391600 -379.85924 -379.85924 -26.255023 -32.719148 -10.432408 -35.613513 -379.85924 0 391700 -379.85925 -379.85925 0.55840598 0.70992406 -2.0115171 2.976811 -379.85925 0 391800 -379.85925 -379.85925 -0.00030406762 -0.040342928 -0.016694939 0.056125665 -379.85925 0 391863 -379.85925 -379.85925 -9.6152165e-05 0.00055826083 -0.00069084322 -0.00015587411 -379.85925 0 Loop time of 0.777352 on 1 procs for 327 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 = -379.858759048 -379.859252136 -379.859252136 Force two-norm initial, final = 0.359577 1.27664e-06 Force max component initial, final = 0.249346 6.0357e-07 Final line search alpha, max atom move = 1 6.0357e-07 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6636 | 0.6636 | 0.6636 | 0.0 | 85.37 Neigh | 0.041813 | 0.041813 | 0.041813 | 0.0 | 5.38 Comm | 0.015316 | 0.015316 | 0.015316 | 0.0 | 1.97 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.05 Other | | 0.05615 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391863 -379.8127 -379.8127 -30.783519 -297.04975 24.890931 179.80826 -379.8127 0 391900 -379.81288 -379.81288 8.1195412 14.849727 8.1283694 1.3805278 -379.81288 0 392000 -379.81289 -379.81289 0.24683541 1.3371557 -1.8589172 1.2622677 -379.81289 0 392100 -379.81289 -379.81289 -0.11090676 -0.74427982 0.59724014 -0.18568061 -379.81289 0 392200 -379.81289 -379.81289 -0.0052687633 -0.012931577 0.01510445 -0.017979163 -379.81289 0 392300 -379.81289 -379.81289 -9.1650139e-05 -0.00029327895 2.3863987e-05 -5.5354562e-06 -379.81289 0 392400 -379.81289 -379.81289 -3.6662744e-07 9.3758152e-06 -6.5221525e-06 -3.9535451e-06 -379.81289 0 392500 -379.81289 -379.81289 2.6456749e-09 4.9318376e-09 -2.191537e-08 2.4920557e-08 -379.81289 0 392560 -379.81289 -379.81289 -1.5264796e-09 -7.4453375e-10 -1.2583193e-09 -2.5765857e-09 -379.81289 0 Loop time of 1.31251 on 1 procs for 697 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 = -379.812699933 -379.812890117 -379.812890117 Force two-norm initial, final = 0.307016 6.58201e-12 Force max component initial, final = 0.259533 2.2509e-12 Final line search alpha, max atom move = 1 2.2509e-12 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1858 | 1.1858 | 1.1858 | 0.0 | 90.35 Neigh | 0.01635 | 0.01635 | 0.01635 | 0.0 | 1.25 Comm | 0.027464 | 0.027464 | 0.027464 | 0.0 | 2.09 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.06 Other | | 0.08196 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 392560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392560 -379.78713 -379.78713 -9.8156939 -151.35557 10.028477 111.88001 -379.78713 0 392600 -379.78718 -379.78718 1.6180392 1.4404355 2.9070085 0.50667354 -379.78718 0 392700 -379.78718 -379.78718 0.022718583 -0.23550256 -0.031688266 0.33534657 -379.78718 0 392800 -379.78718 -379.78718 -0.0011360702 0.0063590871 0.00082572741 -0.010593025 -379.78718 0 392900 -379.78718 -379.78718 -0.00068287421 -0.00075563698 -0.00069661314 -0.00059637251 -379.78718 0 393000 -379.78718 -379.78718 1.0800909e-06 1.0761072e-06 1.0998161e-06 1.0643495e-06 -379.78718 0 393008 -379.78718 -379.78718 -4.8475293e-09 2.7319459e-08 6.7364391e-09 -4.8598486e-08 -379.78718 0 Loop time of 1.54156 on 1 procs for 448 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 = -379.78712694 -379.787178039 -379.787178039 Force two-norm initial, final = 0.165745 1.09179e-10 Force max component initial, final = 0.132239 4.24575e-11 Final line search alpha, max atom move = 1 4.24575e-11 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3547 | 1.3547 | 1.3547 | 0.0 | 87.88 Neigh | 0.0072882 | 0.0072882 | 0.0072882 | 0.0 | 0.47 Comm | 0.030479 | 0.030479 | 0.030479 | 0.0 | 1.98 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.01 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.04 Other | | 0.1484 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 393008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393008 -379.78476 -379.78476 25.27326 38.496755 -10.109021 47.432046 -379.78476 0 393100 -379.78477 -379.78477 0.82679136 1.1345391 1.8415768 -0.49574185 -379.78477 0 393200 -379.78477 -379.78477 0.65965195 1.3252583 1.5397128 -0.88601518 -379.78477 0 393300 -379.78477 -379.78477 -0.021776957 0.28543122 -0.47786631 0.12710422 -379.78477 0 393400 -379.78477 -379.78477 -0.0054784256 0.0052145376 -0.023994974 0.0023451593 -379.78477 0 393500 -379.78477 -379.78477 -8.7335606e-07 -1.4681431e-05 -1.1140524e-05 2.3201886e-05 -379.78477 0 393600 -379.78477 -379.78477 4.6285858e-07 2.381391e-07 8.462493e-07 3.0418734e-07 -379.78477 0 393700 -379.78477 -379.78477 -1.9228712e-08 -1.2730076e-08 -2.6931816e-08 -1.8024244e-08 -379.78477 0 393762 -379.78477 -379.78477 -2.0849945e-09 -2.6392646e-09 8.5963327e-10 -4.4753522e-09 -379.78477 0 Loop time of 2.0445 on 1 procs for 754 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 = -379.784764015 -379.784772709 -379.784772709 Force two-norm initial, final = 0.0551422 5.15125e-12 Force max component initial, final = 0.0414414 3.9101e-12 Final line search alpha, max atom move = 1 3.9101e-12 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8146 | 1.8146 | 1.8146 | 0.0 | 88.76 Neigh | 0.0048141 | 0.0048141 | 0.0048141 | 0.0 | 0.24 Comm | 0.063867 | 0.063867 | 0.063867 | 0.0 | 3.12 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.04 Other | | 0.1602 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 393762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393762 -379.8061 -379.8061 44.060615 193.61946 -22.831366 -38.606248 -379.8061 0 393800 -379.80618 -379.80618 -0.96297854 -4.2444259 2.4264613 -1.070971 -379.80618 0 393900 -379.80618 -379.80618 0.2702269 -0.60226654 0.4067346 1.0062126 -379.80618 0 394000 -379.80618 -379.80618 0.009794408 0.0082488061 0.0092846648 0.011849753 -379.80618 0 394100 -379.80618 -379.80618 -0.0003727816 -0.00249758 0.00026024706 0.0011189881 -379.80618 0 394200 -379.80618 -379.80618 -1.7145352e-06 -2.6782106e-06 -1.787089e-06 -6.7830603e-07 -379.80618 0 394271 -379.80618 -379.80618 -1.5600228e-09 2.699089e-09 -3.8315821e-09 -3.5475752e-09 -379.80618 0 Loop time of 1.52074 on 1 procs for 509 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 = -379.806096609 -379.80618124 -379.80618124 Force two-norm initial, final = 0.176619 1.16695e-11 Force max component initial, final = 0.169168 3.34786e-12 Final line search alpha, max atom move = 1 3.34786e-12 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3224 | 1.3224 | 1.3224 | 0.0 | 86.96 Neigh | 0.0030379 | 0.0030379 | 0.0030379 | 0.0 | 0.20 Comm | 0.021908 | 0.021908 | 0.021908 | 0.0 | 1.44 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.04 Other | | 0.1727 | | | 11.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 394271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394271 -379.85019 -379.85019 0.97366974 202.89534 -24.67649 -175.29784 -379.85019 0 394300 -379.85058 -379.85058 -18.43779 -10.047107 -66.014218 20.747954 -379.85058 0 394400 -379.85061 -379.85061 -0.30476207 -1.3414458 0.79160881 -0.36444922 -379.85061 0 394500 -379.85061 -379.85061 -0.072367427 -0.20756631 -0.092670812 0.083134838 -379.85061 0 394600 -379.85061 -379.85061 -0.015574354 -0.023581392 -0.0075705503 -0.015571121 -379.85061 0 394700 -379.85061 -379.85061 -0.0018506502 -0.0024627853 -0.0027639656 -0.00032519954 -379.85061 0 394800 -379.85061 -379.85061 3.0196163e-06 -7.1441028e-06 4.2738719e-06 1.192908e-05 -379.85061 0 394900 -379.85061 -379.85061 5.7081575e-07 7.2050182e-07 -8.9880537e-07 1.8907508e-06 -379.85061 0 395000 -379.85061 -379.85061 -2.1601789e-08 -3.1419004e-08 -2.2404553e-08 -1.0981812e-08 -379.85061 0 395012 -379.85061 -379.85061 6.0210506e-09 -2.1253102e-07 2.9848929e-07 -6.7895118e-08 -379.85061 0 Loop time of 2.35744 on 1 procs for 741 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 = -379.850193968 -379.850610474 -379.850610474 Force two-norm initial, final = 0.244051 3.27972e-10 Force max component initial, final = 0.177273 2.60783e-10 Final line search alpha, max atom move = 1 2.60783e-10 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1802 | 2.1802 | 2.1802 | 0.0 | 92.48 Neigh | 0.039996 | 0.039996 | 0.039996 | 0.0 | 1.70 Comm | 0.030354 | 0.030354 | 0.030354 | 0.0 | 1.29 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.04 Other | | 0.1058 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 395012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395012 -379.91698 -379.91698 -80.065446 112.00033 -17.216335 -334.98033 -379.91698 0 395100 -379.91804 -379.91804 -27.895219 -20.120967 -54.948113 -8.6165753 -379.91804 0 395200 -379.91805 -379.91805 -0.57508661 -0.42931828 -0.6866331 -0.60930845 -379.91805 0 395300 -379.91805 -379.91805 -0.20462521 -0.66808208 0.2382108 -0.18400435 -379.91805 0 395400 -379.91805 -379.91805 -0.14096089 -0.11620515 -0.14261798 -0.16405955 -379.91805 0 395500 -379.91805 -379.91805 -0.00021286787 -0.00021779914 -0.0012727453 0.00085194084 -379.91805 0 395600 -379.91805 -379.91805 -3.556595e-06 -2.0725809e-05 -7.5265082e-06 1.7582532e-05 -379.91805 0 395700 -379.91805 -379.91805 -1.4708588e-06 -1.9116851e-06 -8.0136157e-07 -1.6995297e-06 -379.91805 0 395800 -379.91805 -379.91805 -5.2719777e-08 4.6531005e-08 -1.4874425e-07 -5.5946082e-08 -379.91805 0 395885 -379.91805 -379.91805 -1.0357332e-09 -5.9996191e-09 -9.0888161e-10 3.8013012e-09 -379.91805 0 Loop time of 2.25412 on 1 procs for 873 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 = -379.916984625 -379.918053114 -379.918053114 Force two-norm initial, final = 0.324634 7.72768e-12 Force max component initial, final = 0.292659 5.24047e-12 Final line search alpha, max atom move = 1 5.24047e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0104 | 2.0104 | 2.0104 | 0.0 | 89.19 Neigh | 0.049595 | 0.049595 | 0.049595 | 0.0 | 2.20 Comm | 0.047093 | 0.047093 | 0.047093 | 0.0 | 2.09 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.0011888 | 0.0011888 | 0.0011888 | 0.0 | 0.05 Other | | 0.1456 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 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 : 395885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395885 -380.00374 -380.00374 -53.142272 230.77327 -2.1715629 -388.02852 -380.00374 0 395900 -380.00476 -380.00476 -47.510774 -53.067817 121.44668 -210.91119 -380.00476 0 396000 -380.00498 -380.00498 -1.8734351 -0.53857248 -2.638247 -2.4434858 -380.00498 0 396100 -380.00498 -380.00498 1.1162506 0.14930662 1.632336 1.5671093 -380.00498 0 396200 -380.00498 -380.00498 0.70705299 0.53223628 0.76204067 0.82688201 -380.00498 0 396300 -380.00498 -380.00498 0.087906054 0.0060992642 0.092412323 0.16520658 -380.00498 0 396400 -380.00498 -380.00498 -0.0010174231 -0.0015329834 -0.0050330335 0.0035137476 -380.00498 0 396500 -380.00498 -380.00498 -1.827484e-05 3.4567298e-05 2.2043214e-05 -0.00011143503 -380.00498 0 396600 -380.00498 -380.00498 3.180863e-06 2.4537916e-06 3.8319247e-06 3.2568727e-06 -380.00498 0 396700 -380.00498 -380.00498 -3.6626748e-08 -3.7572725e-08 -2.9065919e-08 -4.3241599e-08 -380.00498 0 396800 -380.00498 -380.00498 -1.1129427e-08 -6.4799368e-09 -3.2968812e-09 -2.3611463e-08 -380.00498 0 396836 -380.00498 -380.00498 1.5138903e-09 1.3013637e-09 -3.0422909e-09 6.2825982e-09 -380.00498 0 Loop time of 2.43586 on 1 procs for 951 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 = -380.003741507 -380.004984702 -380.004984702 Force two-norm initial, final = 0.408846 8.94738e-12 Force max component initial, final = 0.338947 5.4887e-12 Final line search alpha, max atom move = 1 5.4887e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1039 | 2.1039 | 2.1039 | 0.0 | 86.37 Neigh | 0.11992 | 0.11992 | 0.11992 | 0.0 | 4.92 Comm | 0.049441 | 0.049441 | 0.049441 | 0.0 | 2.03 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.01 Modify | 0.0010757 | 0.0010757 | 0.0010757 | 0.0 | 0.04 Other | | 0.1613 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396836 -380.10071 -380.10071 41.364876 453.87034 -0.25233834 -329.52338 -380.10071 0 396900 -380.10154 -380.10154 -5.6524084 -0.88580678 -6.9789425 -9.0924757 -380.10154 0 397000 -380.10156 -380.10156 4.5520858 3.2136679 6.2549636 4.1876259 -380.10156 0 397100 -380.10156 -380.10156 -0.054287252 -0.46520384 -0.10966322 0.4120053 -380.10156 0 397200 -380.10156 -380.10156 -0.090093751 -0.10547764 -0.057333973 -0.10746964 -380.10156 0 397300 -380.10156 -380.10156 -2.8636872e-05 0.0015310365 -0.00076327275 -0.00085367434 -380.10156 0 397346 -380.10156 -380.10156 -0.00045538207 -0.00060522565 -0.00024911954 -0.00051180101 -380.10156 0 Loop time of 1.60173 on 1 procs for 510 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 = -380.100713545 -380.101557771 -380.101557771 Force two-norm initial, final = 0.497955 7.26632e-07 Force max component initial, final = 0.396403 5.2842e-07 Final line search alpha, max atom move = 1 5.2842e-07 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4031 | 1.4031 | 1.4031 | 0.0 | 87.60 Neigh | 0.10094 | 0.10094 | 0.10094 | 0.0 | 6.30 Comm | 0.023048 | 0.023048 | 0.023048 | 0.0 | 1.44 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.04 Other | | 0.07393 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 397346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397346 -380.19568 -380.19568 93.08967 545.7662 -48.099332 -218.39786 -380.19568 0 397400 -380.19606 -380.19606 3.3774308 3.1823068 6.8146413 0.13534418 -380.19606 0 397500 -380.19607 -380.19607 0.70500889 0.78874398 1.0312727 0.29500999 -380.19607 0 397600 -380.19607 -380.19607 0.25688391 -0.044286521 0.014792052 0.80014619 -380.19607 0 397700 -380.19607 -380.19607 0.0030833732 0.0061521768 0.002660974 0.00043696875 -380.19607 0 397767 -380.19607 -380.19607 0.00064540835 0.012301584 -0.0034613903 -0.0069039688 -380.19607 0 Loop time of 1.25143 on 1 procs for 421 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 = -380.195675434 -380.196069457 -380.196069457 Force two-norm initial, final = 0.518372 1.41527e-05 Force max component initial, final = 0.476645 1.07402e-05 Final line search alpha, max atom move = 1 1.07402e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0924 | 1.0924 | 1.0924 | 0.0 | 87.29 Neigh | 0.016881 | 0.016881 | 0.016881 | 0.0 | 1.35 Comm | 0.047153 | 0.047153 | 0.047153 | 0.0 | 3.77 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.04 Other | | 0.09441 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 397767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397767 -380.2786 -380.2786 80.113212 483.04339 -141.64504 -101.05872 -380.2786 0 397800 -380.27874 -380.27874 8.9491344 4.3383308 21.037989 1.471083 -380.27874 0 397900 -380.27874 -380.27874 0.068586414 -0.66259844 -0.3351463 1.203504 -380.27874 0 398000 -380.27874 -380.27874 0.017097543 0.14055198 -0.084373666 -0.0048856898 -380.27874 0 398100 -380.27874 -380.27874 0.045140759 0.028422856 0.23467126 -0.12767184 -380.27874 0 398200 -380.27874 -380.27874 0.0022765151 0.0019770354 0.0029661846 0.0018863254 -380.27874 0 398300 -380.27874 -380.27874 3.2845842e-05 9.43135e-05 -2.0893546e-05 2.5117571e-05 -380.27874 0 398400 -380.27874 -380.27874 1.9307708e-06 8.9280189e-07 4.5331715e-06 3.6633911e-07 -380.27874 0 398458 -380.27874 -380.27874 1.0254661e-07 -8.118481e-08 3.2358937e-07 6.523526e-08 -380.27874 0 Loop time of 2.12009 on 1 procs for 691 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.278600791 -380.278744976 -380.278744976 Force two-norm initial, final = 0.449206 3.03072e-10 Force max component initial, final = 0.42188 2.82681e-10 Final line search alpha, max atom move = 1 2.82681e-10 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8757 | 1.8757 | 1.8757 | 0.0 | 88.47 Neigh | 0.040297 | 0.040297 | 0.040297 | 0.0 | 1.90 Comm | 0.054192 | 0.054192 | 0.054192 | 0.0 | 2.56 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.04 Other | | 0.1489 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 398458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398458 -380.34244 -380.34244 65.091371 407.64582 -199.99185 -12.37986 -380.34244 0 398500 -380.34251 -380.34251 -0.034231009 -0.29933138 -1.8040632 2.0007015 -380.34251 0 398600 -380.34251 -380.34251 1.2892465 0.53465026 2.0297019 1.3033875 -380.34251 0 398700 -380.34251 -380.34251 -0.20896596 -0.0079858366 -0.26681337 -0.35209866 -380.34251 0 398800 -380.34251 -380.34251 -0.004525294 -0.012236577 0.0025560451 -0.0038953503 -380.34251 0 398900 -380.34251 -380.34251 6.3575083e-05 5.1569879e-05 5.7773868e-05 8.1381503e-05 -380.34251 0 399000 -380.34251 -380.34251 -5.7126592e-09 -4.0749043e-08 1.1202822e-08 1.2408243e-08 -380.34251 0 399100 -380.34251 -380.34251 -3.336918e-09 -1.7798218e-09 -9.9848852e-10 -7.2324437e-09 -380.34251 0 399121 -380.34251 -380.34251 3.7405644e-08 2.8547471e-08 1.8982021e-08 6.4687441e-08 -380.34251 0 Loop time of 1.87365 on 1 procs for 663 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 = -380.342435275 -380.342506028 -380.342506028 Force two-norm initial, final = 0.396777 6.40563e-11 Force max component initial, final = 0.356045 5.65034e-11 Final line search alpha, max atom move = 1 5.65034e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6604 | 1.6604 | 1.6604 | 0.0 | 88.62 Neigh | 0.0059123 | 0.0059123 | 0.0059123 | 0.0 | 0.32 Comm | 0.063496 | 0.063496 | 0.063496 | 0.0 | 3.39 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.05 Other | | 0.1427 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 399121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399121 -380.38446 -380.38446 52.722108 337.11311 -198.72786 19.781074 -380.38446 0 399200 -380.38451 -380.38451 -0.41379528 0.36241864 -0.18660029 -1.4172042 -380.38451 0 399300 -380.38451 -380.38451 0.026401503 0.014075713 0.018850089 0.046278707 -380.38451 0 399400 -380.38451 -380.38451 0.023664638 0.012972579 0.028121458 0.029899876 -380.38451 0 399500 -380.38451 -380.38451 0.018072196 0.020660927 0.016981132 0.016574529 -380.38451 0 399508 -380.38451 -380.38451 0.00035931544 -0.0032525648 0.0048978589 -0.00056734778 -380.38451 0 Loop time of 0.740295 on 1 procs for 387 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 = -380.384457291 -380.384510421 -380.384510421 Force two-norm initial, final = 0.342315 5.45924e-06 Force max component initial, final = 0.294453 4.27902e-06 Final line search alpha, max atom move = 1 4.27902e-06 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67023 | 0.67023 | 0.67023 | 0.0 | 90.54 Neigh | 0.001905 | 0.001905 | 0.001905 | 0.0 | 0.26 Comm | 0.016165 | 0.016165 | 0.016165 | 0.0 | 2.18 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.06 Other | | 0.05147 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399508 -380.4053 -380.4053 34.001221 247.20403 -162.01638 16.816018 -380.4053 0 399600 -380.40534 -380.40534 0.24341541 0.31863236 0.38200714 0.02960672 -380.40534 0 399700 -380.40534 -380.40534 0.029900136 -0.0058506781 0.075358255 0.020192831 -380.40534 0 399800 -380.40534 -380.40534 0.0010871479 0.00057641857 0.00090492751 0.0017800976 -380.40534 0 399900 -380.40534 -380.40534 0.00010897376 0.00012862821 8.785247e-05 0.00011044061 -380.40534 0 400000 -380.40534 -380.40534 -8.0279686e-08 -2.5681468e-07 5.8724019e-08 -4.2748399e-08 -380.40534 0 400100 -380.40534 -380.40534 -8.7848227e-09 -1.7801672e-08 -1.3862631e-09 -7.1665333e-09 -380.40534 0 400123 -380.40534 -380.40534 4.1821986e-09 6.5584475e-09 5.4347784e-10 5.4446705e-09 -380.40534 0 Loop time of 2.20042 on 1 procs for 615 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 = -380.405304292 -380.405339085 -380.405339085 Force two-norm initial, final = 0.25877 8.58536e-12 Force max component initial, final = 0.21593 5.72789e-12 Final line search alpha, max atom move = 1 5.72789e-12 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9884 | 1.9884 | 1.9884 | 0.0 | 90.36 Neigh | 0.0018711 | 0.0018711 | 0.0018711 | 0.0 | 0.09 Comm | 0.072868 | 0.072868 | 0.072868 | 0.0 | 3.31 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.03 Other | | 0.1364 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 400123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400123 -380.40651 -380.40651 16.141166 130.66947 -106.39023 24.144256 -380.40651 0 400200 -380.40652 -380.40652 0.79657041 1.7270904 0.28616235 0.37645848 -380.40652 0 400300 -380.40652 -380.40652 0.060907269 0.49374046 -0.053389617 -0.25762904 -380.40652 0 400400 -380.40652 -380.40652 0.0038874148 0.0099697997 0.00078878735 0.00090365752 -380.40652 0 400500 -380.40652 -380.40652 -4.9659861e-06 0.00015604552 -0.00015052902 -2.0414461e-05 -380.40652 0 400580 -380.40652 -380.40652 -3.9717627e-09 -1.4237234e-07 1.2646774e-07 3.9893088e-09 -380.40652 0 Loop time of 1.05517 on 1 procs for 457 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 = -380.406505172 -380.406523779 -380.406523779 Force two-norm initial, final = 0.149102 1.35238e-09 Force max component initial, final = 0.114141 2.95455e-10 Final line search alpha, max atom move = 1 2.95455e-10 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92987 | 0.92987 | 0.92987 | 0.0 | 88.12 Neigh | 0.0024939 | 0.0024939 | 0.0024939 | 0.0 | 0.24 Comm | 0.04231 | 0.04231 | 0.04231 | 0.0 | 4.01 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.05 Other | | 0.07987 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 400580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400580 -380.38923 -380.38923 8.1898804 11.72533 -45.713855 58.558166 -380.38923 0 400600 -380.38925 -380.38925 -0.90332458 10.767747 -10.00033 -3.4773908 -380.38925 0 400700 -380.38925 -380.38925 0.074217969 0.11276702 0.027378348 0.082508537 -380.38925 0 400800 -380.38925 -380.38925 0.034236548 0.039458215 0.0098728192 0.053378609 -380.38925 0 400900 -380.38925 -380.38925 0.013229832 -0.058438985 0.04831532 0.049813161 -380.38925 0 401000 -380.38925 -380.38925 -0.00025728819 -0.000826962 -0.0014306607 0.0014857582 -380.38925 0 401100 -380.38925 -380.38925 8.7481104e-10 -1.3368575e-06 8.3873517e-07 5.0074678e-07 -380.38925 0 401200 -380.38925 -380.38925 5.8295439e-09 1.8561605e-08 3.919467e-11 -1.1121684e-09 -380.38925 0 401201 -380.38925 -380.38925 -1.4875073e-09 -3.8972921e-09 -3.9910309e-09 3.4258013e-09 -380.38925 0 Loop time of 1.84659 on 1 procs for 621 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.389228774 -380.389251024 -380.389251024 Force two-norm initial, final = 0.0671578 9.51619e-12 Force max component initial, final = 0.0511523 3.48644e-12 Final line search alpha, max atom move = 1 3.48644e-12 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6768 | 1.6768 | 1.6768 | 0.0 | 90.80 Neigh | 0.0069289 | 0.0069289 | 0.0069289 | 0.0 | 0.38 Comm | 0.04897 | 0.04897 | 0.04897 | 0.0 | 2.65 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.04 Other | | 0.113 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401201 -380.35416 -380.35416 1.0243626 -109.89435 12.42877 100.53867 -380.35416 0 401300 -380.3542 -380.3542 -1.2307413 2.5787698 -6.0730195 -0.19797412 -380.3542 0 401400 -380.3542 -380.3542 -0.0048790831 0.5162955 -0.3289861 -0.20194665 -380.3542 0 401500 -380.3542 -380.3542 0.59071491 0.66310589 0.4117889 0.69724995 -380.3542 0 401600 -380.3542 -380.3542 -0.032315744 -0.1261015 -0.1063987 0.13555297 -380.3542 0 401700 -380.3542 -380.3542 -0.0034955911 0.0092879538 0.0024284217 -0.022203149 -380.3542 0 401800 -380.3542 -380.3542 -0.00032061526 -0.00061222016 0.00053465842 -0.00088428403 -380.3542 0 401900 -380.3542 -380.3542 -0.0002113863 -0.00017403907 -0.00016904793 -0.00029107191 -380.3542 0 402000 -380.3542 -380.3542 4.3582263e-07 4.4651309e-07 4.2480262e-07 4.3615219e-07 -380.3542 0 402046 -380.3542 -380.3542 -7.4751916e-08 -5.6913017e-08 -5.4890453e-08 -1.1245228e-07 -380.3542 0 Loop time of 2.49132 on 1 procs for 845 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 = -380.354156078 -380.354201237 -380.354201237 Force two-norm initial, final = 0.131737 1.20287e-10 Force max component initial, final = 0.0959975 9.82264e-11 Final line search alpha, max atom move = 1 9.82264e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1541 | 2.1541 | 2.1541 | 0.0 | 86.46 Neigh | 0.04309 | 0.04309 | 0.04309 | 0.0 | 1.73 Comm | 0.050814 | 0.050814 | 0.050814 | 0.0 | 2.04 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.04 Other | | 0.2421 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 402046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402046 -380.30121 -380.30121 4.4728537 -204.37396 65.10948 152.68304 -380.30121 0 402100 -380.3013 -380.3013 3.6638374 3.5587125 1.30023 6.1325699 -380.3013 0 402200 -380.30131 -380.30131 -0.040018892 -0.080026498 -0.21541492 0.17538474 -380.30131 0 402286 -380.30131 -380.30131 0.052417085 0.052800159 0.039257136 0.06519396 -380.30131 0 Loop time of 0.600744 on 1 procs for 240 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 = -380.301210904 -380.301306246 -380.301306246 Force two-norm initial, final = 0.231342 8.36334e-05 Force max component initial, final = 0.178531 5.69458e-05 Final line search alpha, max atom move = 1 5.69458e-05 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53209 | 0.53209 | 0.53209 | 0.0 | 88.57 Neigh | 0.028181 | 0.028181 | 0.028181 | 0.0 | 4.69 Comm | 0.01105 | 0.01105 | 0.01105 | 0.0 | 1.84 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.05 Other | | 0.0291 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 402286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402286 -380.22991 -380.22991 22.493246 -264.97406 104.99358 227.46022 -380.22991 0 402300 -380.23009 -380.23009 -3.6690032 -21.018507 10.180275 -0.16877711 -380.23009 0 402400 -380.23012 -380.23012 2.3864911 3.5538564 8.914339 -5.3087221 -380.23012 0 402500 -380.23013 -380.23013 -0.76810786 -1.0789519 0.048728721 -1.2741004 -380.23013 0 402600 -380.23013 -380.23013 -0.00035027002 -0.0026673563 -0.00061503868 0.0022315849 -380.23013 0 402696 -380.23013 -380.23013 -4.5566729e-06 4.0532589e-06 -1.1691526e-05 -6.0317513e-06 -380.23013 0 Loop time of 0.817118 on 1 procs for 410 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 = -380.229912921 -380.230126696 -380.230126696 Force two-norm initial, final = 0.3213 1.95897e-08 Force max component initial, final = 0.231472 1.02124e-08 Final line search alpha, max atom move = 1 1.02124e-08 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69236 | 0.69236 | 0.69236 | 0.0 | 84.73 Neigh | 0.048811 | 0.048811 | 0.048811 | 0.0 | 5.97 Comm | 0.018533 | 0.018533 | 0.018533 | 0.0 | 2.27 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.05 Other | | 0.05687 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 402696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402696 -380.1409 -380.1409 32.904796 -339.10703 114.3677 323.45372 -380.1409 0 402700 -380.14122 -380.14122 184.47219 189.366 -95.306521 459.35709 -380.14122 0 402800 -380.14139 -380.14139 -0.027316548 10.061426 4.0741067 -14.217482 -380.14139 0 402900 -380.1414 -380.1414 0.15704737 -0.15333642 0.12069336 0.50378516 -380.1414 0 403000 -380.1414 -380.1414 -0.37724484 -0.55454265 -0.44448797 -0.13270391 -380.1414 0 403100 -380.1414 -380.1414 -0.015851371 -0.012643797 -0.00052194956 -0.034388367 -380.1414 0 403145 -380.1414 -380.1414 0.0050616873 0.0029858124 -0.0097490626 0.021948312 -380.1414 0 Loop time of 0.844022 on 1 procs for 449 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.140902436 -380.14139773 -380.14139773 Force two-norm initial, final = 0.427328 3.1532e-05 Force max component initial, final = 0.296239 1.91711e-05 Final line search alpha, max atom move = 1 1.91711e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71606 | 0.71606 | 0.71606 | 0.0 | 84.84 Neigh | 0.054375 | 0.054375 | 0.054375 | 0.0 | 6.44 Comm | 0.020219 | 0.020219 | 0.020219 | 0.0 | 2.40 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.06 Other | | 0.05277 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 403145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403145 -380.03742 -380.03742 15.315986 -442.55484 84.776415 403.72638 -380.03742 0 403200 -380.03833 -380.03833 8.0228218 -11.549542 37.010526 -1.3925186 -380.03833 0 403300 -380.03835 -380.03835 0.28351316 2.0050631 -0.23913859 -0.91538504 -380.03835 0 403400 -380.03835 -380.03835 0.072195006 -0.2331586 0.1467333 0.30301031 -380.03835 0 403500 -380.03835 -380.03835 -0.0020531665 0.050232189 0.00041523101 -0.056806919 -380.03835 0 403600 -380.03835 -380.03835 0.017228272 0.031950735 -0.088954088 0.10868817 -380.03835 0 403700 -380.03835 -380.03835 -0.00033771011 -0.00037973389 -0.0011803432 0.00054694679 -380.03835 0 403800 -380.03835 -380.03835 -0.00078964299 -5.420303e-06 -0.0011151074 -0.0012484013 -380.03835 0 403900 -380.03835 -380.03835 -3.3557611e-09 7.7365488e-08 -9.4205993e-08 6.7732211e-09 -380.03835 0 404000 -380.03835 -380.03835 -8.1028426e-10 2.1306393e-09 -1.5387359e-09 -3.0227562e-09 -380.03835 0 404023 -380.03835 -380.03835 -4.2291817e-09 -1.3684053e-09 -6.8763594e-09 -4.4427803e-09 -380.03835 0 Loop time of 1.77771 on 1 procs for 878 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 = -380.037420204 -380.038345521 -380.038345521 Force two-norm initial, final = 0.538258 7.81299e-12 Force max component initial, final = 0.386622 6.00666e-12 Final line search alpha, max atom move = 1 6.00666e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5966 | 1.5966 | 1.5966 | 0.0 | 89.81 Neigh | 0.026175 | 0.026175 | 0.026175 | 0.0 | 1.47 Comm | 0.035079 | 0.035079 | 0.035079 | 0.0 | 1.97 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.05 Other | | 0.1187 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 404023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404023 -379.92648 -379.92648 28.399468 -418.03601 54.143258 449.09115 -379.92648 0 404100 -379.92779 -379.92779 17.713764 21.799703 17.725473 13.616116 -379.92779 0 404200 -379.9278 -379.9278 -2.2766246 -2.1371495 -1.4766806 -3.2160438 -379.9278 0 404300 -379.9278 -379.9278 0.054356007 -0.31996464 0.62299753 -0.13996487 -379.9278 0 404400 -379.9278 -379.9278 -0.020882153 -0.035894414 0.0057678491 -0.032519893 -379.9278 0 404500 -379.9278 -379.9278 0.0042607083 0.029123199 -0.010964272 -0.0053768029 -379.9278 0 404600 -379.9278 -379.9278 0.00011546803 2.9270065e-05 0.00020205251 0.00011508152 -379.9278 0 404700 -379.9278 -379.9278 4.1253839e-06 1.1993866e-05 9.9402273e-06 -9.557942e-06 -379.9278 0 404800 -379.9278 -379.9278 -1.3938352e-08 -1.3009306e-07 2.7525048e-08 6.0752953e-08 -379.9278 0 404900 -379.9278 -379.9278 -4.9451897e-10 -1.0896981e-08 -2.5421031e-09 1.1955527e-08 -379.9278 0 404915 -379.9278 -379.9278 1.218756e-08 -1.4129631e-09 1.2076706e-08 2.5898938e-08 -379.9278 0 Loop time of 2.05812 on 1 procs for 892 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 = -379.926479484 -379.927796565 -379.927796565 Force two-norm initial, final = 0.55229 2.5265e-11 Force max component initial, final = 0.392342 2.26223e-11 Final line search alpha, max atom move = 1 2.26223e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7894 | 1.7894 | 1.7894 | 0.0 | 86.94 Neigh | 0.055697 | 0.055697 | 0.055697 | 0.0 | 2.71 Comm | 0.036516 | 0.036516 | 0.036516 | 0.0 | 1.77 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 0.05 Other | | 0.1753 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 404915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404915 -379.8185 -379.8185 66.58119 -287.84966 24.981801 462.61143 -379.8185 0 405000 -379.82001 -379.82001 0.52967737 -1.0642027 0.85573164 1.7975032 -379.82001 0 405100 -379.82002 -379.82002 4.6599504 5.3873989 3.374492 5.2179604 -379.82002 0 405200 -379.82002 -379.82002 -0.24338789 -0.25462329 -0.090085017 -0.38545536 -379.82002 0 405300 -379.82002 -379.82002 -0.0016343168 0.0013081891 0.00022239471 -0.0064335342 -379.82002 0 405400 -379.82002 -379.82002 1.5406531e-08 -1.1813056e-06 7.870739e-07 4.4045132e-07 -379.82002 0 405500 -379.82002 -379.82002 -1.028029e-08 -9.1986837e-09 -1.2848586e-08 -8.7936002e-09 -379.82002 0 405546 -379.82002 -379.82002 2.8046303e-09 2.0159784e-08 -4.1233946e-09 -7.6224989e-09 -379.82002 0 Loop time of 1.30372 on 1 procs for 631 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 = -379.81850352 -379.820020628 -379.820020628 Force two-norm initial, final = 0.494815 1.92902e-11 Force max component initial, final = 0.404175 1.76181e-11 Final line search alpha, max atom move = 1 1.76181e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1291 | 1.1291 | 1.1291 | 0.0 | 86.60 Neigh | 0.074789 | 0.074789 | 0.074789 | 0.0 | 5.74 Comm | 0.025489 | 0.025489 | 0.025489 | 0.0 | 1.96 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.05 Other | | 0.07357 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35935 ave 35935 max 35935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35935 Ave neighs/atom = 309.784 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 : 405546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405546 -379.72373 -379.72373 97.489079 -169.65822 17.13399 444.99147 -379.72373 0 405600 -379.72513 -379.72513 -14.986935 5.0561001 -21.477003 -28.539904 -379.72513 0 405700 -379.72515 -379.72515 -2.7622506 -1.6412947 -0.34173197 -6.3037252 -379.72515 0 405800 -379.72515 -379.72515 0.0015954648 -0.20253679 -0.47629663 0.68361981 -379.72515 0 405900 -379.72515 -379.72515 0.40826677 0.9973009 -0.31976615 0.54726557 -379.72515 0 406000 -379.72515 -379.72515 -0.0095620038 0.035393575 -0.027307703 -0.036771883 -379.72515 0 406100 -379.72515 -379.72515 -0.00038325944 -0.00599111 -0.00065211249 0.0054934442 -379.72515 0 406200 -379.72515 -379.72515 3.2098742e-05 0.00015157596 2.8881658e-05 -8.4161394e-05 -379.72515 0 406300 -379.72515 -379.72515 4.6564686e-06 0.00013709112 -7.563842e-05 -4.7483294e-05 -379.72515 0 406400 -379.72515 -379.72515 -4.9437292e-08 -1.5002251e-07 -5.7495042e-08 5.920568e-08 -379.72515 0 406426 -379.72515 -379.72515 6.3424322e-11 1.104924e-09 4.3096153e-10 -1.3456125e-09 -379.72515 0 Loop time of 2.16189 on 1 procs for 880 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 = -379.723729433 -379.725154607 -379.725154607 Force two-norm initial, final = 0.434998 6.08029e-12 Force max component initial, final = 0.388821 1.42111e-12 Final line search alpha, max atom move = 1 1.42111e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8937 | 1.8937 | 1.8937 | 0.0 | 87.60 Neigh | 0.064319 | 0.064319 | 0.064319 | 0.0 | 2.98 Comm | 0.049415 | 0.049415 | 0.049415 | 0.0 | 2.29 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.05 Other | | 0.1532 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35943 ave 35943 max 35943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35943 Ave neighs/atom = 309.853 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 : 406426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406426 -379.64812 -379.64812 58.817122 -218.39389 23.730015 371.11524 -379.64812 0 406500 -379.64905 -379.64905 0.63496128 -1.3025321 -2.636329 5.843745 -379.64905 0 406600 -379.64905 -379.64905 0.94287599 0.34750855 1.4347264 1.046393 -379.64905 0 406700 -379.64905 -379.64905 0.035708425 0.13894062 0.030274309 -0.062089656 -379.64905 0 406721 -379.64905 -379.64905 -0.034048048 -0.16202419 0.006490204 0.053389841 -379.64905 0 Loop time of 0.6621 on 1 procs for 295 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 = -379.64812169 -379.649051084 -379.649051084 Force two-norm initial, final = 0.389102 0.000157127 Force max component initial, final = 0.324317 0.000141625 Final line search alpha, max atom move = 1 0.000141625 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57823 | 0.57823 | 0.57823 | 0.0 | 87.33 Neigh | 0.024806 | 0.024806 | 0.024806 | 0.0 | 3.75 Comm | 0.012462 | 0.012462 | 0.012462 | 0.0 | 1.88 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.05 Other | | 0.04622 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 406721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406721 -379.59222 -379.59222 -6.119963 -322.66396 29.61259 274.69148 -379.59222 0 406800 -379.59265 -379.59265 -0.61274363 -0.70427028 -0.54201767 -0.59194293 -379.59265 0 406900 -379.59266 -379.59266 0.10447813 -0.36318737 0.86579117 -0.18916942 -379.59266 0 406949 -379.59266 -379.59266 -0.013846356 0.013943122 -0.06303339 0.0075512001 -379.59266 0 Loop time of 0.458783 on 1 procs for 228 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 = -379.592223283 -379.592655916 -379.592655916 Force two-norm initial, final = 0.375867 6.79911e-05 Force max component initial, final = 0.282006 5.50902e-05 Final line search alpha, max atom move = 1 5.50902e-05 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38153 | 0.38153 | 0.38153 | 0.0 | 83.16 Neigh | 0.040007 | 0.040007 | 0.040007 | 0.0 | 8.72 Comm | 0.01022 | 0.01022 | 0.01022 | 0.0 | 2.23 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.05 Other | | 0.02673 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5948 ave 5948 max 5948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406949 -379.55748 -379.55748 12.284176 -217.5899 30.353055 224.08937 -379.55748 0 407000 -379.55768 -379.55768 -5.1626867 -1.3323298 -25.385187 11.229457 -379.55768 0 407100 -379.55769 -379.55769 -1.5276443 -3.1587752 -1.2613206 -0.16283722 -379.55769 0 407200 -379.55769 -379.55769 -0.40729611 -1.3320613 0.23218205 -0.12200908 -379.55769 0 407300 -379.55769 -379.55769 -0.057497947 -0.074009236 -0.043108694 -0.055375912 -379.55769 0 407400 -379.55769 -379.55769 -3.6652704e-05 -0.00036225221 0.00022006235 3.2231744e-05 -379.55769 0 407500 -379.55769 -379.55769 -8.3261235e-06 -1.1001551e-05 -6.9367141e-06 -7.0401055e-06 -379.55769 0 407582 -379.55769 -379.55769 -6.2519925e-08 -9.2305312e-08 4.8693533e-08 -1.43948e-07 -379.55769 0 Loop time of 2.40242 on 1 procs for 633 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 = -379.557484452 -379.557694961 -379.557694961 Force two-norm initial, final = 0.276479 1.55987e-10 Force max component initial, final = 0.195862 1.25804e-10 Final line search alpha, max atom move = 1 1.25804e-10 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1169 | 2.1169 | 2.1169 | 0.0 | 88.12 Neigh | 0.060801 | 0.060801 | 0.060801 | 0.0 | 2.53 Comm | 0.040345 | 0.040345 | 0.040345 | 0.0 | 1.68 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.03 Other | | 0.1834 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5948 ave 5948 max 5948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 407582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407582 -379.54685 -379.54685 62.151349 -17.79347 22.322712 181.92481 -379.54685 0 407600 -379.54692 -379.54692 -11.513083 -11.550047 -16.750211 -6.2389894 -379.54692 0 407700 -379.54694 -379.54694 -0.33212002 0.28833505 -1.5706717 0.28597661 -379.54694 0 407800 -379.54694 -379.54694 -0.0019075738 0.0035148775 0.001267942 -0.010505541 -379.54694 0 407900 -379.54694 -379.54694 -6.9719744e-05 -0.0002154129 -0.00011621247 0.00012246614 -379.54694 0 408000 -379.54694 -379.54694 -7.3739561e-09 -2.8911447e-07 -2.4814841e-07 5.15141e-07 -379.54694 0 408100 -379.54694 -379.54694 7.3734217e-09 8.618764e-09 5.404151e-09 8.0973503e-09 -379.54694 0 408170 -379.54694 -379.54694 -1.6251592e-09 -1.8623327e-09 -1.4458671e-09 -1.5672779e-09 -379.54694 0 Loop time of 2.21627 on 1 procs for 588 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 = -379.546852743 -379.546942042 -379.546942042 Force two-norm initial, final = 0.162064 3.10128e-12 Force max component initial, final = 0.159017 1.62798e-12 Final line search alpha, max atom move = 1 1.62798e-12 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9618 | 1.9618 | 1.9618 | 0.0 | 88.52 Neigh | 0.047817 | 0.047817 | 0.047817 | 0.0 | 2.16 Comm | 0.025283 | 0.025283 | 0.025283 | 0.0 | 1.14 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.03 Other | | 0.1805 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 408170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408170 -379.56147 -379.56147 99.50283 174.59431 13.614708 110.29947 -379.56147 0 408200 -379.5615 -379.5615 1.4655772 -0.49144773 6.3189864 -1.4308071 -379.5615 0 408300 -379.5615 -379.5615 1.2076124 1.6757729 -1.1489588 3.0960233 -379.5615 0 408400 -379.5615 -379.5615 0.030317171 -0.071056491 0.062695788 0.099312216 -379.5615 0 408500 -379.5615 -379.5615 -0.10423012 -0.28230815 0.17267282 -0.20305502 -379.5615 0 408557 -379.5615 -379.5615 0.00090728407 0.0021785972 0.0016410981 -0.0010978432 -379.5615 0 Loop time of 1.40718 on 1 procs for 387 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 = -379.561465185 -379.561502476 -379.561502476 Force two-norm initial, final = 0.18182 5.89908e-06 Force max component initial, final = 0.15262 1.90438e-06 Final line search alpha, max atom move = 1 1.90438e-06 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2423 | 1.2423 | 1.2423 | 0.0 | 88.28 Neigh | 0.049997 | 0.049997 | 0.049997 | 0.0 | 3.55 Comm | 0.016785 | 0.016785 | 0.016785 | 0.0 | 1.19 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.03 Other | | 0.09753 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 408557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408557 -379.60038 -379.60038 86.096656 268.8227 11.169241 -21.701975 -379.60038 0 408600 -379.60053 -379.60053 2.7693659 2.5158922 1.7984373 3.9937681 -379.60053 0 408700 -379.60053 -379.60053 -2.7282824 -3.48722 -3.4757837 -1.2218435 -379.60053 0 408800 -379.60053 -379.60053 -0.41464355 -0.25573918 -1.1830574 0.19486595 -379.60053 0 408900 -379.60053 -379.60053 -0.11604578 -0.19657114 -0.092998273 -0.058567923 -379.60053 0 409000 -379.60053 -379.60053 8.09866e-05 9.7277495e-05 4.8291309e-05 9.7390996e-05 -379.60053 0 409100 -379.60053 -379.60053 1.8547397e-07 -1.482539e-06 8.1582283e-06 -6.1192674e-06 -379.60053 0 409200 -379.60053 -379.60053 4.9282875e-08 8.7877104e-08 2.2286503e-08 3.7685019e-08 -379.60053 0 409209 -379.60053 -379.60053 3.2658444e-09 3.8352037e-09 -2.3359782e-09 8.2983076e-09 -379.60053 0 Loop time of 1.72051 on 1 procs for 652 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 = -379.600377104 -379.600534974 -379.600534974 Force two-norm initial, final = 0.239706 2.55505e-11 Force max component initial, final = 0.235006 7.25503e-12 Final line search alpha, max atom move = 1 7.25503e-12 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5562 | 1.5562 | 1.5562 | 0.0 | 90.45 Neigh | 0.020554 | 0.020554 | 0.020554 | 0.0 | 1.19 Comm | 0.038954 | 0.038954 | 0.038954 | 0.0 | 2.26 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.04 Other | | 0.1039 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 409209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409209 -379.66298 -379.66298 -23.191859 158.81051 7.5669401 -235.95303 -379.66298 0 409300 -379.66379 -379.66379 8.0304028 8.383404 8.1931916 7.5146129 -379.66379 0 409400 -379.66382 -379.66382 -0.67709123 -0.8764733 -0.5285342 -0.62626619 -379.66382 0 409500 -379.66382 -379.66382 -0.8942697 -0.12366212 -1.5300391 -1.0291079 -379.66382 0 409600 -379.66382 -379.66382 0.010903068 0.038431609 -0.013524639 0.0078022354 -379.66382 0 409700 -379.66382 -379.66382 0.0031575954 0.0047405134 0.0012697417 0.003462531 -379.66382 0 409800 -379.66382 -379.66382 0.0020711687 0.0018282622 0.0015233911 0.0028618528 -379.66382 0 409900 -379.66382 -379.66382 1.0028118e-05 6.9221253e-06 1.2528954e-05 1.0633275e-05 -379.66382 0 410000 -379.66382 -379.66382 -2.9083448e-08 8.1140836e-07 8.5353974e-07 -1.7521984e-06 -379.66382 0 410100 -379.66382 -379.66382 -4.6714207e-09 -4.39315e-09 -7.6171536e-09 -2.0039586e-09 -379.66382 0 410126 -379.66382 -379.66382 3.7642132e-09 7.4627322e-09 3.944284e-09 -1.143766e-10 -379.66382 0 Loop time of 2.19671 on 1 procs for 917 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 = -379.662983546 -379.663816862 -379.663816862 Force two-norm initial, final = 0.263123 7.78621e-12 Force max component initial, final = 0.206274 6.52267e-12 Final line search alpha, max atom move = 1 6.52267e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9346 | 1.9346 | 1.9346 | 0.0 | 88.07 Neigh | 0.073033 | 0.073033 | 0.073033 | 0.0 | 3.32 Comm | 0.037758 | 0.037758 | 0.037758 | 0.0 | 1.72 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0010438 | 0.0010438 | 0.0010438 | 0.0 | 0.05 Other | | 0.15 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 62 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410126 -379.7504 -379.7504 -120.33543 75.75041 -2.9215146 -433.83519 -379.7504 0 410200 -379.7522 -379.7522 -13.106849 -12.090147 -16.99339 -10.237009 -379.7522 0 410300 -379.75225 -379.75225 -3.4555117 -1.0029454 -6.3982333 -2.9653563 -379.75225 0 410400 -379.75225 -379.75225 -2.0980474 -1.0978646 -4.4280775 -0.7682 -379.75225 0 410500 -379.75225 -379.75225 -6.5085981 -3.8252665 -3.7801885 -11.920339 -379.75225 0 410600 -379.75225 -379.75225 -0.085495531 0.11851382 -0.23216897 -0.14283144 -379.75225 0 410700 -379.75225 -379.75225 -0.088692799 -0.035954105 -0.13216269 -0.097961605 -379.75225 0 410800 -379.75225 -379.75225 -0.017320655 -0.033691949 0.015724415 -0.033994431 -379.75225 0 410900 -379.75225 -379.75225 -0.00092886961 -0.00026872692 -0.0015192553 -0.00099862662 -379.75225 0 411000 -379.75225 -379.75225 -1.6186842e-06 8.8939504e-07 3.9864303e-07 -6.1440907e-06 -379.75225 0 411100 -379.75225 -379.75225 7.2838876e-08 3.190478e-08 7.7219084e-08 1.0939276e-07 -379.75225 0 411200 -379.75225 -379.75225 7.9673577e-09 -9.7029838e-09 1.0520805e-08 2.3084252e-08 -379.75225 0 411257 -379.75225 -379.75225 3.2735508e-09 1.3856521e-09 3.6662786e-09 4.7687217e-09 -379.75225 0 Loop time of 3.57881 on 1 procs for 1131 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.750401382 -379.752253059 -379.752253059 Force two-norm initial, final = 0.404827 6.68754e-12 Force max component initial, final = 0.379211 4.16856e-12 Final line search alpha, max atom move = 1 4.16856e-12 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1484 | 3.1484 | 3.1484 | 0.0 | 87.97 Neigh | 0.1793 | 0.1793 | 0.1793 | 0.0 | 5.01 Comm | 0.050592 | 0.050592 | 0.050592 | 0.0 | 1.41 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.0013921 | 0.0013921 | 0.0013921 | 0.0 | 0.04 Other | | 0.1989 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35915 ave 35915 max 35915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35915 Ave neighs/atom = 309.612 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 : 411257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411257 -379.85901 -379.85901 -108.32399 209.35534 -25.583652 -508.74366 -379.85901 0 411300 -379.861 -379.861 7.1013465 17.955024 -29.343674 32.692689 -379.861 0 411400 -379.86115 -379.86115 -0.22506157 -3.7177572 -0.084919531 3.127492 -379.86115 0 411500 -379.86115 -379.86115 -0.56932226 -0.96521102 -0.19132071 -0.55143506 -379.86115 0 411600 -379.86115 -379.86115 -0.045911399 -0.23396677 0.036164281 0.060068292 -379.86115 0 411700 -379.86115 -379.86115 0.0087743825 0.010978379 0.0065572765 0.0087874923 -379.86115 0 411774 -379.86115 -379.86115 7.6032462e-05 7.2274732e-05 -1.8684897e-06 0.00015769114 -379.86115 0 Loop time of 1.49021 on 1 procs for 517 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 = -379.859011687 -379.861150957 -379.861150957 Force two-norm initial, final = 0.500901 7.10707e-07 Force max component initial, final = 0.444572 1.4054e-07 Final line search alpha, max atom move = 1 1.4054e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2956 | 1.2956 | 1.2956 | 0.0 | 86.94 Neigh | 0.068151 | 0.068151 | 0.068151 | 0.0 | 4.57 Comm | 0.028354 | 0.028354 | 0.028354 | 0.0 | 1.90 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.04 Other | | 0.09728 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 411774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411774 -379.97777 -379.97777 -38.823537 406.33552 -50.423444 -472.38269 -379.97777 0 411800 -379.97932 -379.97932 61.304516 55.763879 46.600805 81.548863 -379.97932 0 411900 -379.97945 -379.97945 -0.2530112 3.7470587 1.2279463 -5.7340386 -379.97945 0 412000 -379.97946 -379.97946 0.14056388 -0.27934352 0.89190749 -0.19087232 -379.97946 0 412060 -379.97946 -379.97946 0.095594745 0.12996622 0.089799502 0.067018515 -379.97946 0 Loop time of 0.87628 on 1 procs for 286 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 = -379.977769564 -379.979456657 -379.979456657 Force two-norm initial, final = 0.561084 0.000176739 Force max component initial, final = 0.412705 0.000113499 Final line search alpha, max atom move = 1 0.000113499 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68615 | 0.68615 | 0.68615 | 0.0 | 78.30 Neigh | 0.098545 | 0.098545 | 0.098545 | 0.0 | 11.25 Comm | 0.033994 | 0.033994 | 0.033994 | 0.0 | 3.88 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.05 Other | | 0.0571 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412060 -380.09358 -380.09358 21.970004 498.2037 -67.107185 -365.18651 -380.09358 0 412100 -380.09451 -380.09451 3.2439005 10.914407 4.3002858 -5.4829915 -380.09451 0 412200 -380.09457 -380.09457 -7.3483898 1.0944585 -9.0845739 -14.055054 -380.09457 0 412300 -380.09457 -380.09457 -0.048497669 0.064274049 0.019187337 -0.22895439 -380.09457 0 412400 -380.09457 -380.09457 0.63635654 0.2972257 0.70809716 0.90374676 -380.09457 0 412500 -380.09457 -380.09457 -0.026791064 -0.005724597 -0.032302328 -0.042346266 -380.09457 0 412526 -380.09457 -380.09457 0.023772595 0.026445673 0.033598318 0.011273794 -380.09457 0 Loop time of 1.30455 on 1 procs for 466 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 = -380.09358291 -380.094571906 -380.094571906 Force two-norm initial, final = 0.55211 4.78194e-05 Force max component initial, final = 0.435212 2.93537e-05 Final line search alpha, max atom move = 1 2.93537e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1181 | 1.1181 | 1.1181 | 0.0 | 85.71 Neigh | 0.071193 | 0.071193 | 0.071193 | 0.0 | 5.46 Comm | 0.025244 | 0.025244 | 0.025244 | 0.0 | 1.94 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.05 Other | | 0.08923 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 412526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412526 -380.19677 -380.19677 37.134552 429.09807 -83.521463 -234.17295 -380.19677 0 412600 -380.19719 -380.19719 -2.1541028 -1.7646618 -1.2091034 -3.4885432 -380.19719 0 412700 -380.19719 -380.19719 -0.47455509 -0.93289703 -0.96572157 0.47495334 -380.19719 0 412800 -380.19719 -380.19719 -0.00032129807 0.058947095 -0.045759895 -0.014151094 -380.19719 0 412900 -380.19719 -380.19719 -0.0013464236 -0.0069058577 0.0039366908 -0.0010701039 -380.19719 0 413000 -380.19719 -380.19719 -6.8374487e-06 -8.3486576e-07 -4.1550148e-07 -1.9261979e-05 -380.19719 0 413100 -380.19719 -380.19719 -2.0373637e-08 2.3771576e-08 -1.2223585e-07 3.7343363e-08 -380.19719 0 413145 -380.19719 -380.19719 -8.3318063e-08 -5.0149012e-08 -5.5815905e-08 -1.4398927e-07 -380.19719 0 Loop time of 1.12832 on 1 procs for 619 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 = -380.196772548 -380.197189641 -380.197189641 Force two-norm initial, final = 0.438071 1.42366e-10 Force max component initial, final = 0.374831 1.25799e-10 Final line search alpha, max atom move = 1 1.25799e-10 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99356 | 0.99356 | 0.99356 | 0.0 | 88.06 Neigh | 0.020363 | 0.020363 | 0.020363 | 0.0 | 1.80 Comm | 0.024462 | 0.024462 | 0.024462 | 0.0 | 2.17 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.06 Other | | 0.08914 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 413145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413145 -380.28219 -380.28219 47.026468 354.71325 -63.61614 -150.01771 -380.28219 0 413200 -380.28235 -380.28235 9.0310589 13.718479 2.8660476 10.50865 -380.28235 0 413300 -380.28235 -380.28235 0.72632589 0.37047631 1.5177358 0.29076559 -380.28235 0 413400 -380.28235 -380.28235 0.063103676 0.21008784 -0.042270884 0.021494074 -380.28235 0 413500 -380.28235 -380.28235 -0.012496026 -0.015862968 -0.011568159 -0.010056951 -380.28235 0 413600 -380.28235 -380.28235 -1.3516582e-06 1.0838091e-05 -2.2260689e-05 7.3676228e-06 -380.28235 0 413700 -380.28235 -380.28235 5.9972447e-09 1.0910851e-08 1.2205815e-09 5.8603017e-09 -380.28235 0 413702 -380.28235 -380.28235 1.0429946e-08 1.5220895e-08 -1.9269056e-09 1.7995849e-08 -380.28235 0 Loop time of 1.66748 on 1 procs for 557 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.28219183 -380.282349892 -380.282349892 Force two-norm initial, final = 0.342748 2.19471e-11 Force max component initial, final = 0.309853 1.5722e-11 Final line search alpha, max atom move = 1 1.5722e-11 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5386 | 1.5386 | 1.5386 | 0.0 | 92.27 Neigh | 0.012369 | 0.012369 | 0.012369 | 0.0 | 0.74 Comm | 0.037381 | 0.037381 | 0.037381 | 0.0 | 2.24 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.04 Other | | 0.07836 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 413702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413702 -380.34854 -380.34854 33.074072 271.57681 -18.070396 -154.28419 -380.34854 0 413800 -380.34865 -380.34865 -1.1004254 -8.1246776 2.2418125 2.5815889 -380.34865 0 413900 -380.34865 -380.34865 0.10430435 -2.4119633 0.45000362 2.2748727 -380.34865 0 414000 -380.34865 -380.34865 0.6714814 0.16666591 -0.071481805 1.9192601 -380.34865 0 414100 -380.34865 -380.34865 0.047606956 0.072764915 0.15925901 -0.089203059 -380.34865 0 414200 -380.34865 -380.34865 0.00043051234 -0.0020758814 0.00057624236 0.002791176 -380.34865 0 414300 -380.34865 -380.34865 1.0990649e-05 7.7539922e-06 1.4281098e-05 1.0936858e-05 -380.34865 0 414400 -380.34865 -380.34865 1.3876403e-08 1.3969464e-07 -7.3379608e-08 -2.4685825e-08 -380.34865 0 414445 -380.34865 -380.34865 -1.2022994e-09 1.1165319e-09 -1.5276397e-09 -3.1957905e-09 -380.34865 0 Loop time of 2.28345 on 1 procs for 743 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 = -380.348539683 -380.348651561 -380.348651561 Force two-norm initial, final = 0.274337 4.79852e-12 Force max component initial, final = 0.237235 2.79201e-12 Final line search alpha, max atom move = 1 2.79201e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0951 | 2.0951 | 2.0951 | 0.0 | 91.75 Neigh | 0.0089488 | 0.0089488 | 0.0089488 | 0.0 | 0.39 Comm | 0.045022 | 0.045022 | 0.045022 | 0.0 | 1.97 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.016965 | 0.016965 | 0.016965 | 0.0 | 0.74 Other | | 0.1173 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 414445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414445 -380.39639 -380.39639 4.9222261 158.36151 35.985939 -179.58077 -380.39639 0 414500 -380.3965 -380.3965 -6.7560198 -6.4277015 -9.8310342 -4.0093237 -380.3965 0 414600 -380.39651 -380.39651 -0.012103622 -1.0627563 0.63502318 0.39142224 -380.39651 0 414700 -380.39651 -380.39651 0.10718112 -0.033467403 0.22435002 0.13066074 -380.39651 0 414800 -380.39651 -380.39651 0.01370084 0.011121683 0.013064742 0.016916095 -380.39651 0 414900 -380.39651 -380.39651 0.00030468766 0.00031840157 0.00030981312 0.00028584829 -380.39651 0 415000 -380.39651 -380.39651 3.0409125e-09 9.3976474e-09 2.0059631e-10 -4.7550605e-10 -380.39651 0 415100 -380.39651 -380.39651 8.0791389e-09 2.2508502e-08 -2.4291503e-08 2.6020418e-08 -380.39651 0 415170 -380.39651 -380.39651 9.5157234e-10 -1.4725404e-09 3.5744438e-09 7.5281365e-10 -380.39651 0 Loop time of 2.09284 on 1 procs for 725 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 = -380.396389197 -380.396505841 -380.396505841 Force two-norm initial, final = 0.212846 3.61015e-12 Force max component initial, final = 0.156873 3.12243e-12 Final line search alpha, max atom move = 1 3.12243e-12 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8212 | 1.8212 | 1.8212 | 0.0 | 87.02 Neigh | 0.058671 | 0.058671 | 0.058671 | 0.0 | 2.80 Comm | 0.076905 | 0.076905 | 0.076905 | 0.0 | 3.67 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.04 Other | | 0.1351 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 415170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415170 -380.42597 -380.42597 -11.591069 33.18858 93.386254 -161.34804 -380.42597 0 415200 -380.42606 -380.42606 6.8899587 -7.8943398 12.307333 16.256883 -380.42606 0 415300 -380.42607 -380.42607 3.7383196 4.9815066 9.0111556 -2.7777035 -380.42607 0 415400 -380.42607 -380.42607 0.413046 0.51901488 1.1272308 -0.40710772 -380.42607 0 415500 -380.42607 -380.42607 -0.10353105 -0.14338237 -0.053863586 -0.1133472 -380.42607 0 415600 -380.42607 -380.42607 7.2926633e-05 0.001400463 0.00070571574 -0.0018873988 -380.42607 0 415648 -380.42607 -380.42607 2.4226296e-06 5.1405301e-05 -6.3289877e-05 1.9152465e-05 -380.42607 0 Loop time of 1.70655 on 1 procs for 478 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 = -380.42597497 -380.426072056 -380.426072056 Force two-norm initial, final = 0.166962 1.03477e-07 Force max component initial, final = 0.140943 5.52814e-08 Final line search alpha, max atom move = 1 5.52814e-08 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4813 | 1.4813 | 1.4813 | 0.0 | 86.80 Neigh | 0.066213 | 0.066213 | 0.066213 | 0.0 | 3.88 Comm | 0.048015 | 0.048015 | 0.048015 | 0.0 | 2.81 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.04 Other | | 0.1103 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 415648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415648 -380.4367 -380.4367 -10.201616 -81.99596 152.48733 -101.09622 -380.4367 0 415700 -380.43675 -380.43675 5.5561422 3.8440988 9.1773752 3.6469527 -380.43675 0 415800 -380.43675 -380.43675 0.67010624 -0.95011411 0.83860077 2.121832 -380.43675 0 415900 -380.43675 -380.43675 0.068155744 0.043913207 0.090612061 0.069941965 -380.43675 0 416000 -380.43675 -380.43675 0.00054938322 0.0016278839 0.00089774211 -0.00087747637 -380.43675 0 416100 -380.43675 -380.43675 2.3570716e-06 3.0054235e-06 1.8834366e-06 2.1823549e-06 -380.43675 0 416200 -380.43675 -380.43675 6.2699089e-11 -2.8478512e-09 3.056943e-09 -2.0994502e-11 -380.43675 0 416282 -380.43675 -380.43675 6.0361589e-09 5.7953747e-10 5.2550833e-09 1.2273856e-08 -380.43675 0 Loop time of 1.85449 on 1 procs for 634 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 = -380.436696119 -380.436750667 -380.436750667 Force two-norm initial, final = 0.175967 1.21918e-11 Force max component initial, final = 0.133199 1.07219e-11 Final line search alpha, max atom move = 1 1.07219e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6205 | 1.6205 | 1.6205 | 0.0 | 87.38 Neigh | 0.042929 | 0.042929 | 0.042929 | 0.0 | 2.31 Comm | 0.039175 | 0.039175 | 0.039175 | 0.0 | 2.11 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.04 Other | | 0.1509 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35982 ave 35982 max 35982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35982 Ave neighs/atom = 310.19 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 : 416282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416282 -380.42745 -380.42745 1.0639728 -184.2363 204.98893 -17.560716 -380.42745 0 416300 -380.42749 -380.42749 2.0214728 0.84773499 1.9576309 3.2590524 -380.42749 0 416400 -380.42749 -380.42749 -0.62132203 0.79305616 -0.42130804 -2.2357142 -380.42749 0 416500 -380.42749 -380.42749 -0.077904377 -0.10964628 -0.14013895 0.016072106 -380.42749 0 416600 -380.42749 -380.42749 -0.14670003 -0.21625605 -0.10532643 -0.11851761 -380.42749 0 416700 -380.42749 -380.42749 0.041086877 0.042341457 0.055637882 0.025281292 -380.42749 0 416800 -380.42749 -380.42749 1.9634826e-05 1.9981363e-05 1.8077625e-05 2.0845491e-05 -380.42749 0 416900 -380.42749 -380.42749 5.7730932e-07 6.6534975e-07 6.5070167e-07 4.1587653e-07 -380.42749 0 416926 -380.42749 -380.42749 8.4948291e-09 4.6866354e-09 1.6380918e-08 4.4169339e-09 -380.42749 0 Loop time of 1.31376 on 1 procs for 644 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.427454835 -380.427491548 -380.427491548 Force two-norm initial, final = 0.241442 1.8263e-11 Force max component initial, final = 0.179057 1.43063e-11 Final line search alpha, max atom move = 1 1.43063e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1836 | 1.1836 | 1.1836 | 0.0 | 90.09 Neigh | 0.0045044 | 0.0045044 | 0.0045044 | 0.0 | 0.34 Comm | 0.024419 | 0.024419 | 0.024419 | 0.0 | 1.86 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.06 Other | | 0.1003 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 416926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416926 -380.39684 -380.39684 20.805312 -249.8079 235.04613 77.177711 -380.39684 0 417000 -380.3969 -380.3969 3.3011656 2.8670523 5.3159638 1.7204807 -380.3969 0 417100 -380.3969 -380.3969 -0.029731666 -0.12910831 1.0434576 -1.0035443 -380.3969 0 417200 -380.3969 -380.3969 -0.045600415 -0.23677236 -0.13816138 0.23813249 -380.3969 0 417300 -380.3969 -380.3969 -0.027341531 0.051820623 0.08934997 -0.22319518 -380.3969 0 417400 -380.3969 -380.3969 -0.0036638199 -0.0080631429 -0.0037534333 0.00082511655 -380.3969 0 417475 -380.3969 -380.3969 0.0093752898 0.0065615732 0.0095217398 0.012042556 -380.3969 0 Loop time of 1.07161 on 1 procs for 549 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 = -380.396844164 -380.396900755 -380.396900755 Force two-norm initial, final = 0.307232 1.46431e-05 Force max component initial, final = 0.218205 1.05188e-05 Final line search alpha, max atom move = 1 1.05188e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97681 | 0.97681 | 0.97681 | 0.0 | 91.15 Neigh | 0.0051801 | 0.0051801 | 0.0051801 | 0.0 | 0.48 Comm | 0.021743 | 0.021743 | 0.021743 | 0.0 | 2.03 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.06 Other | | 0.06707 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5920 ave 5920 max 5920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35986 ave 35986 max 35986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35986 Ave neighs/atom = 310.224 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 : 417475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417475 -380.34415 -380.34415 30.399637 -304.85737 224.82741 171.22886 -380.34415 0 417500 -380.34426 -380.34426 9.6575877 -5.7169179 12.398267 22.291415 -380.34426 0 417600 -380.34426 -380.34426 -0.18124312 -0.31192402 0.1315036 -0.36330895 -380.34426 0 417700 -380.34426 -380.34426 -0.65743682 -0.80570969 -0.46337916 -0.70322162 -380.34426 0 417800 -380.34426 -380.34426 -0.76991586 -0.86717912 -0.6637787 -0.77878976 -380.34426 0 417900 -380.34426 -380.34426 -0.46579563 -0.26023893 -1.3620079 0.22485997 -380.34426 0 418000 -380.34426 -380.34426 0.00019651483 -0.0039346288 0.0015369201 0.0029872532 -380.34426 0 418028 -380.34426 -380.34426 -1.0409537e-05 -0.00014224881 0.0012575966 -0.0011465764 -380.34426 0 Loop time of 1.02508 on 1 procs for 553 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 = -380.344146367 -380.344263829 -380.344263829 Force two-norm initial, final = 0.36367 2.52267e-06 Force max component initial, final = 0.266293 1.09834e-06 Final line search alpha, max atom move = 1 1.09834e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91815 | 0.91815 | 0.91815 | 0.0 | 89.57 Neigh | 0.017943 | 0.017943 | 0.017943 | 0.0 | 1.75 Comm | 0.021606 | 0.021606 | 0.021606 | 0.0 | 2.11 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.06 Other | | 0.06658 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 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 : 418028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418028 -380.28002 -380.28002 61.799213 48.150664 -260.39552 397.6425 -380.28002 0 418100 -380.28056 -380.28056 -7.5856674 -7.1134527 -4.4585117 -11.185038 -380.28056 0 418200 -380.28058 -380.28058 2.1491273 0.035411578 2.1100167 4.3019535 -380.28058 0 418300 -380.28058 -380.28058 -0.004848505 -0.0046593118 0.00095557189 -0.010841775 -380.28058 0 418400 -380.28058 -380.28058 3.2720843e-05 2.8248285e-05 3.7527919e-05 3.2386325e-05 -380.28058 0 418500 -380.28058 -380.28058 -2.9918925e-08 -6.4086388e-08 3.0247492e-08 -5.5917879e-08 -380.28058 0 418544 -380.28058 -380.28058 2.8370545e-08 1.3015519e-08 2.6101851e-08 4.5994265e-08 -380.28058 0 Loop time of 1.62654 on 1 procs for 516 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.280022278 -380.280576599 -380.280576599 Force two-norm initial, final = 0.423555 5.03045e-11 Force max component initial, final = 0.347349 4.01706e-11 Final line search alpha, max atom move = 1 4.01706e-11 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3679 | 1.3679 | 1.3679 | 0.0 | 84.10 Neigh | 0.083276 | 0.083276 | 0.083276 | 0.0 | 5.12 Comm | 0.072298 | 0.072298 | 0.072298 | 0.0 | 4.44 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.04 Other | | 0.1023 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 418544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418544 -380.19815 -380.19815 31.716799 -374.30571 148.70773 320.74837 -380.19815 0 418600 -380.19856 -380.19856 -21.108899 -17.077161 -14.119566 -32.129971 -380.19856 0 418700 -380.19857 -380.19857 -0.12381105 -0.31376945 -0.17762635 0.11996266 -380.19857 0 418800 -380.19857 -380.19857 -0.44168815 -0.5674341 -0.30830422 -0.44932612 -380.19857 0 418900 -380.19857 -380.19857 -0.0078749625 0.03810873 0.15361656 -0.21535018 -380.19857 0 419000 -380.19857 -380.19857 0.010965835 0.011808642 0.016416121 0.004672741 -380.19857 0 419100 -380.19857 -380.19857 2.4562746e-05 9.4324474e-05 2.5876136e-05 -4.6512371e-05 -380.19857 0 419200 -380.19857 -380.19857 3.2715313e-07 7.4516488e-06 2.1125809e-06 -8.5827702e-06 -380.19857 0 419300 -380.19857 -380.19857 1.1136896e-06 1.2232105e-06 1.1772076e-06 9.4065052e-07 -380.19857 0 419352 -380.19857 -380.19857 -2.809119e-08 7.384247e-08 -4.5690799e-08 -1.1242524e-07 -380.19857 0 Loop time of 2.56416 on 1 procs for 808 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 = -380.198149012 -380.19856881 -380.19856881 Force two-norm initial, final = 0.453763 1.25e-10 Force max component initial, final = 0.32698 9.81968e-11 Final line search alpha, max atom move = 1 9.81968e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3426 | 2.3426 | 2.3426 | 0.0 | 91.36 Neigh | 0.013176 | 0.013176 | 0.013176 | 0.0 | 0.51 Comm | 0.074806 | 0.074806 | 0.074806 | 0.0 | 2.92 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.04 Other | | 0.1324 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419352 -380.10225 -380.10225 -11.408837 -480.03639 51.386343 394.42354 -380.10225 0 419400 -380.10296 -380.10296 24.24599 22.551336 27.078937 23.107696 -380.10296 0 419500 -380.103 -380.103 -4.0941611 1.3360068 -3.7403396 -9.8781506 -380.103 0 419600 -380.103 -380.103 0.29824337 0.19111845 -0.469597 1.1732087 -380.103 0 419700 -380.103 -380.103 -0.93253905 -0.8525566 -1.4002512 -0.54480935 -380.103 0 419800 -380.103 -380.103 0.060327056 0.061694957 0.050489878 0.068796333 -380.103 0 419900 -380.103 -380.103 0.012896168 0.004995388 0.0030227092 0.030670406 -380.103 0 420000 -380.103 -380.103 0.0084609154 0.0062548762 0.010196529 0.0089313407 -380.103 0 420092 -380.103 -380.103 8.896476e-06 3.3310247e-05 -0.0002336216 0.00022700078 -380.103 0 Loop time of 2.38703 on 1 procs for 740 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 = -380.102252697 -380.103002967 -380.103002967 Force two-norm initial, final = 0.551446 8.08816e-07 Force max component initial, final = 0.419354 2.04069e-07 Final line search alpha, max atom move = 1 2.04069e-07 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1837 | 2.1837 | 2.1837 | 0.0 | 91.48 Neigh | 0.058897 | 0.058897 | 0.058897 | 0.0 | 2.47 Comm | 0.041695 | 0.041695 | 0.041695 | 0.0 | 1.75 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.04 Other | | 0.1016 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 420092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420092 -380.00131 -380.00131 -0.68424458 -422.85046 -9.2685826 430.06631 -380.00131 0 420100 -380.0022 -380.0022 4.1517974 -26.58355 31.047766 7.9911766 -380.0022 0 420200 -380.00234 -380.00234 -0.98886825 1.8862882 -0.44598693 -4.406906 -380.00234 0 420300 -380.00234 -380.00234 2.2521314 1.8599748 2.5573726 2.339047 -380.00234 0 420400 -380.00234 -380.00234 0.25866804 0.17010357 0.89927315 -0.29337259 -380.00234 0 420500 -380.00234 -380.00234 -0.22188268 -0.51271721 0.10190457 -0.25483541 -380.00234 0 420600 -380.00234 -380.00234 0.017046799 0.034777805 0.11823656 -0.10187397 -380.00234 0 420700 -380.00234 -380.00234 -0.0016314351 -0.0011505628 0.00056464554 -0.0043083881 -380.00234 0 420800 -380.00234 -380.00234 2.9317883e-06 0.0031038399 0.0012242861 -0.0043193307 -380.00234 0 420900 -380.00234 -380.00234 -3.9321877e-06 -9.7141828e-06 -6.6573511e-06 4.5749707e-06 -380.00234 0 420992 -380.00234 -380.00234 1.3385168e-09 -3.0788964e-09 2.7881417e-09 4.3063051e-09 -380.00234 0 Loop time of 2.33503 on 1 procs for 900 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 = -380.001314294 -380.002340067 -380.002340067 Force two-norm initial, final = 0.537719 6.71747e-12 Force max component initial, final = 0.375702 3.76118e-12 Final line search alpha, max atom move = 1 3.76118e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0685 | 2.0685 | 2.0685 | 0.0 | 88.59 Neigh | 0.056361 | 0.056361 | 0.056361 | 0.0 | 2.41 Comm | 0.052052 | 0.052052 | 0.052052 | 0.0 | 2.23 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0011394 | 0.0011394 | 0.0011394 | 0.0 | 0.05 Other | | 0.1567 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 420992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420992 -379.90562 -379.90562 56.48496 -256.10334 -11.887101 437.44532 -379.90562 0 421000 -379.9065 -379.9065 53.05283 -36.284942 158.32855 37.114882 -379.9065 0 421100 -379.9068 -379.9068 2.0217145 3.4422866 2.0528659 0.56999097 -379.9068 0 421200 -379.9068 -379.9068 0.1636482 0.1339821 0.10430858 0.25265392 -379.9068 0 421300 -379.9068 -379.9068 -0.097677498 -0.17894589 -0.091339709 -0.022746891 -379.9068 0 421400 -379.9068 -379.9068 0.061529939 0.19425614 -0.15097459 0.14130828 -379.9068 0 421500 -379.9068 -379.9068 0.00057399887 0.00062688376 -0.00067475449 0.0017698674 -379.9068 0 421600 -379.9068 -379.9068 0.0010421014 0.0013903795 0.0007837175 0.00095220724 -379.9068 0 421700 -379.9068 -379.9068 -5.6417657e-07 2.3245419e-05 -3.5855175e-06 -2.1352432e-05 -379.9068 0 421778 -379.9068 -379.9068 9.2047191e-09 1.7739205e-08 2.3514895e-08 -1.3639942e-08 -379.9068 0 Loop time of 1.92102 on 1 procs for 786 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 = -379.905622539 -379.906797187 -379.906797187 Force two-norm initial, final = 0.458208 3.8133e-11 Force max component initial, final = 0.382157 2.05444e-11 Final line search alpha, max atom move = 1 2.05444e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7414 | 1.7414 | 1.7414 | 0.0 | 90.65 Neigh | 0.020838 | 0.020838 | 0.020838 | 0.0 | 1.08 Comm | 0.034855 | 0.034855 | 0.034855 | 0.0 | 1.81 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00095677 | 0.00095677 | 0.00095677 | 0.0 | 0.05 Other | | 0.1228 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 421778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421778 -379.82391 -379.82391 75.426771 -174.07954 6.2508496 394.109 -379.82391 0 421800 -379.82485 -379.82485 -10.757291 -25.756477 2.0537584 -8.5691528 -379.82485 0 421900 -379.8249 -379.8249 1.2471704 -1.6842364 1.6994234 3.7263242 -379.8249 0 422000 -379.8249 -379.8249 -0.81555951 -0.97979726 -0.1780212 -1.2888601 -379.8249 0 422100 -379.82491 -379.82491 -1.3042161 -2.366705 0.61371287 -2.1596563 -379.82491 0 422200 -379.82491 -379.82491 0.14597089 0.26755374 0.17846229 -0.0081033438 -379.82491 0 422300 -379.82491 -379.82491 0.031895195 0.026058399 0.0093271227 0.060300064 -379.82491 0 422400 -379.82491 -379.82491 0.0029404796 0.00053060599 0.0032396281 0.0050512047 -379.82491 0 422500 -379.82491 -379.82491 -3.4568785e-05 6.2939249e-07 -0.00071547087 0.00061113512 -379.82491 0 422600 -379.82491 -379.82491 8.8053958e-08 2.4585642e-07 -1.4326492e-07 1.6157037e-07 -379.82491 0 422658 -379.82491 -379.82491 2.8947102e-09 4.7084632e-09 1.8033814e-09 2.1722859e-09 -379.82491 0 Loop time of 2.86094 on 1 procs for 880 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 = -379.823911431 -379.824905317 -379.824905317 Force two-norm initial, final = 0.391324 7.23618e-12 Force max component initial, final = 0.344324 4.11442e-12 Final line search alpha, max atom move = 1 4.11442e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5038 | 2.5038 | 2.5038 | 0.0 | 87.52 Neigh | 0.06506 | 0.06506 | 0.06506 | 0.0 | 2.27 Comm | 0.075693 | 0.075693 | 0.075693 | 0.0 | 2.65 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0011795 | 0.0011795 | 0.0011795 | 0.0 | 0.04 Other | | 0.215 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 422658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422658 -379.75973 -379.75973 7.0826753 -284.20594 19.253518 286.20044 -379.75973 0 422700 -379.76023 -379.76023 25.899103 45.646368 5.8336919 26.217247 -379.76023 0 422800 -379.76025 -379.76025 -1.8045259 -2.5038867 -2.763073 -0.14661796 -379.76025 0 422900 -379.76025 -379.76025 -0.01207793 -0.0066576053 -0.018203019 -0.011373166 -379.76025 0 423000 -379.76025 -379.76025 -0.00041503178 -0.00030084987 -6.6830024e-05 -0.00087741545 -379.76025 0 423100 -379.76025 -379.76025 -1.3814334e-08 5.5316752e-07 -5.1069548e-07 -8.3915043e-08 -379.76025 0 423198 -379.76025 -379.76025 3.1036344e-09 6.6055403e-10 3.5601453e-09 5.0902038e-09 -379.76025 0 Loop time of 1.38267 on 1 procs for 540 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 = -379.759732591 -379.760246154 -379.760246154 Force two-norm initial, final = 0.360335 1.01643e-11 Force max component initial, final = 0.250071 4.44708e-12 Final line search alpha, max atom move = 1 4.44708e-12 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2259 | 1.2259 | 1.2259 | 0.0 | 88.66 Neigh | 0.031164 | 0.031164 | 0.031164 | 0.0 | 2.25 Comm | 0.029696 | 0.029696 | 0.029696 | 0.0 | 2.15 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.05 Other | | 0.09506 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 423198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423198 -379.71389 -379.71389 -22.543343 -290.43142 22.914155 199.88723 -379.71389 0 423200 -379.71393 -379.71393 -34.269187 -39.833794 -20.508366 -42.4654 -379.71393 0 423300 -379.71411 -379.71411 -3.4807446 5.537848 -3.2226266 -12.757455 -379.71411 0 423400 -379.71411 -379.71411 -0.14279175 0.61747354 -0.70358527 -0.34226352 -379.71411 0 423500 -379.71411 -379.71411 -0.51273262 -0.89691692 -0.37578149 -0.26549944 -379.71411 0 423600 -379.71411 -379.71411 -0.10759165 -0.089577907 -0.098280842 -0.13491619 -379.71411 0 423700 -379.71411 -379.71411 -0.00033900431 0.030681691 -0.015097557 -0.016601146 -379.71411 0 423800 -379.71411 -379.71411 9.0791448e-07 1.2510801e-06 8.7124437e-07 6.0141894e-07 -379.71411 0 423900 -379.71411 -379.71411 1.4236215e-08 1.4542932e-08 1.5358523e-08 1.2807191e-08 -379.71411 0 423974 -379.71411 -379.71411 -2.9388825e-09 -3.8749443e-09 -2.3422168e-09 -2.5994864e-09 -379.71411 0 Loop time of 2.5308 on 1 procs for 776 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 = -379.713893721 -379.714109288 -379.714109288 Force two-norm initial, final = 0.311593 5.61934e-12 Force max component initial, final = 0.253777 3.38648e-12 Final line search alpha, max atom move = 1 3.38648e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2625 | 2.2625 | 2.2625 | 0.0 | 89.40 Neigh | 0.02614 | 0.02614 | 0.02614 | 0.0 | 1.03 Comm | 0.048028 | 0.048028 | 0.048028 | 0.0 | 1.90 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 0.04 Other | | 0.193 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 423974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423974 -379.68941 -379.68941 9.6514292 -135.45854 16.046919 148.36591 -379.68941 0 424000 -379.68947 -379.68947 0.90031313 -4.5615487 10.120836 -2.8583481 -379.68947 0 424100 -379.68948 -379.68948 -0.21809035 1.2279684 -0.56254897 -1.3196905 -379.68948 0 424200 -379.68948 -379.68948 -0.36124324 -0.63203342 -0.44260347 -0.0090928348 -379.68948 0 424300 -379.68948 -379.68948 -0.66272434 -0.77678597 -0.93187922 -0.27950782 -379.68948 0 424400 -379.68948 -379.68948 -0.070154843 -0.12852946 0.010022693 -0.091957768 -379.68948 0 424500 -379.68948 -379.68948 -5.0791385e-05 -0.0015703763 0.00061061897 0.00080738314 -379.68948 0 424600 -379.68948 -379.68948 7.9878969e-05 7.7137858e-05 6.2207665e-05 0.00010029138 -379.68948 0 424700 -379.68948 -379.68948 -1.0494089e-08 -1.6796533e-06 1.8825541e-06 -2.3438302e-07 -379.68948 0 424771 -379.68948 -379.68948 1.9658222e-09 1.9606861e-09 4.6986302e-09 -7.6184965e-10 -379.68948 0 Loop time of 2.7503 on 1 procs for 797 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 = -379.689408247 -379.689484999 -379.689484999 Force two-norm initial, final = 0.177382 7.51365e-12 Force max component initial, final = 0.129642 4.10571e-12 Final line search alpha, max atom move = 1 4.10571e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4674 | 2.4674 | 2.4674 | 0.0 | 89.71 Neigh | 0.03453 | 0.03453 | 0.03453 | 0.0 | 1.26 Comm | 0.049514 | 0.049514 | 0.049514 | 0.0 | 1.80 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.04 Other | | 0.1977 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5782 ave 5782 max 5782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 424771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424771 -379.68878 -379.68878 51.587281 58.120494 2.6132796 94.02807 -379.68878 0 424800 -379.68879 -379.68879 -2.9567664 -4.8081006 2.468647 -6.5308456 -379.68879 0 424900 -379.6888 -379.6888 0.72931742 -0.82266468 1.2568474 1.7537696 -379.6888 0 425000 -379.6888 -379.6888 0.18284514 0.55767144 0.14399323 -0.15312925 -379.6888 0 425100 -379.6888 -379.6888 -0.0369467 0.079994914 -0.067162313 -0.1236727 -379.6888 0 425200 -379.6888 -379.6888 0.029258989 0.063981958 -0.0039237403 0.02771875 -379.6888 0 425225 -379.6888 -379.6888 -4.1594941e-05 -0.00056199177 0.00046683419 -2.9627242e-05 -379.6888 0 Loop time of 1.21434 on 1 procs for 454 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 = -379.688778647 -379.688797721 -379.688797721 Force two-norm initial, final = 0.0973241 7.74434e-07 Force max component initial, final = 0.0821639 4.91088e-07 Final line search alpha, max atom move = 1 4.91088e-07 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1031 | 1.1031 | 1.1031 | 0.0 | 90.84 Neigh | 0.013228 | 0.013228 | 0.013228 | 0.0 | 1.09 Comm | 0.03515 | 0.03515 | 0.03515 | 0.0 | 2.89 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.05 Other | | 0.06213 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5782 ave 5782 max 5782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 425225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425225 -379.71234 -379.71234 72.883903 212.28765 -2.6968133 9.0608772 -379.71234 0 425300 -379.7124 -379.7124 -0.68437646 -0.50013383 1.0773358 -2.6303314 -379.7124 0 425400 -379.7124 -379.7124 0.31336334 -0.79658844 -1.3614684 3.0981468 -379.7124 0 425500 -379.7124 -379.7124 -0.46312306 -0.82169221 -0.72759122 0.15991425 -379.7124 0 425600 -379.7124 -379.7124 0.1086104 0.14056735 0.12921846 0.056045385 -379.7124 0 425700 -379.7124 -379.7124 -0.060814395 -0.075506462 -0.064427541 -0.042509181 -379.7124 0 425800 -379.7124 -379.7124 0.0074782295 0.0057313326 0.0054862655 0.01121709 -379.7124 0 425900 -379.7124 -379.7124 -0.020259098 -0.019433043 -0.013017041 -0.028327211 -379.7124 0 426000 -379.7124 -379.7124 -5.7048265e-05 -5.6540979e-05 -6.0114562e-05 -5.4489253e-05 -379.7124 0 426100 -379.7124 -379.7124 -1.7551211e-09 -3.3052281e-08 3.8842469e-09 2.3902671e-08 -379.7124 0 426195 -379.7124 -379.7124 1.1729418e-08 1.2322176e-08 -2.5933428e-09 2.5459422e-08 -379.7124 0 Loop time of 3.61492 on 1 procs for 970 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 = -379.712335722 -379.712401813 -379.712401813 Force two-norm initial, final = 0.188058 2.51217e-11 Force max component initial, final = 0.185509 2.22493e-11 Final line search alpha, max atom move = 1 2.22493e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2718 | 3.2718 | 3.2718 | 0.0 | 90.51 Neigh | 0.0048206 | 0.0048206 | 0.0048206 | 0.0 | 0.13 Comm | 0.082819 | 0.082819 | 0.082819 | 0.0 | 2.29 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0012534 | 0.0012534 | 0.0012534 | 0.0 | 0.03 Other | | 0.254 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426195 -379.75919 -379.75919 25.181261 212.48023 1.4085377 -138.34498 -379.75919 0 426200 -379.75945 -379.75945 -31.43517 -18.64747 5.2096545 -80.867693 -379.75945 0 426300 -379.75957 -379.75957 -1.5018103 -2.9885355 1.6867053 -3.2036006 -379.75957 0 426400 -379.75958 -379.75958 2.0346765 1.137621 1.4824211 3.4839875 -379.75958 0 426500 -379.75958 -379.75958 0.1286912 -0.33379711 0.16306231 0.5568084 -379.75958 0 426535 -379.75958 -379.75958 -0.02185616 -0.029185019 -0.016546405 -0.019837057 -379.75958 0 Loop time of 1.31093 on 1 procs for 340 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.759191784 -379.759578131 -379.759578131 Force two-norm initial, final = 0.230335 5.87434e-05 Force max component initial, final = 0.185683 2.55003e-05 Final line search alpha, max atom move = 1 2.55003e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0808 | 1.0808 | 1.0808 | 0.0 | 82.45 Neigh | 0.055842 | 0.055842 | 0.055842 | 0.0 | 4.26 Comm | 0.030281 | 0.030281 | 0.030281 | 0.0 | 2.31 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.03 Other | | 0.1435 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 31 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 : 426535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426535 -379.82967 -379.82967 -68.666861 103.80928 10.231071 -320.04094 -379.82967 0 426600 -379.83074 -379.83074 -68.896331 -35.777389 -100.73706 -70.174548 -379.83074 0 426700 -379.83079 -379.83079 -2.3136312 -2.5150655 -2.76113 -1.6646982 -379.83079 0 426800 -379.83079 -379.83079 -2.2415056 -2.1924126 -1.3781689 -3.1539353 -379.83079 0 426900 -379.83079 -379.83079 0.13731312 0.11120734 -0.51497534 0.81570736 -379.83079 0 427000 -379.83079 -379.83079 0.055275192 0.042238669 -0.060530244 0.18411715 -379.83079 0 427100 -379.83079 -379.83079 0.072068328 0.15292821 0.058850073 0.0044267003 -379.83079 0 427200 -379.83079 -379.83079 0.020306708 0.034187748 0.012618803 0.014113573 -379.83079 0 427287 -379.83079 -379.83079 -0.0014192671 -0.0013835592 -0.0013945868 -0.0014796551 -379.83079 0 Loop time of 1.89924 on 1 procs for 752 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 = -379.829667008 -379.830792467 -379.830792467 Force two-norm initial, final = 0.311095 2.18355e-06 Force max component initial, final = 0.279662 1.29306e-06 Final line search alpha, max atom move = 1 1.29306e-06 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6684 | 1.6684 | 1.6684 | 0.0 | 87.85 Neigh | 0.092453 | 0.092453 | 0.092453 | 0.0 | 4.87 Comm | 0.046895 | 0.046895 | 0.046895 | 0.0 | 2.47 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.04 Other | | 0.09047 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 427287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427287 -379.92189 -379.92189 -60.13026 203.23894 20.161433 -403.79116 -379.92189 0 427300 -379.92302 -379.92302 -13.435255 -12.577368 -50.808547 23.08015 -379.92302 0 427400 -379.92335 -379.92335 2.8133418 0.67005248 15.462174 -7.6922014 -379.92335 0 427500 -379.92335 -379.92335 0.14003138 -0.16065183 0.32887038 0.2518756 -379.92335 0 427600 -379.92335 -379.92335 0.0082880883 0.014705084 0.00043674887 0.0097224321 -379.92335 0 427700 -379.92335 -379.92335 -0.0007580363 -0.0028989625 0.0010828433 -0.00045798976 -379.92335 0 427800 -379.92335 -379.92335 2.0897737e-07 -6.5568416e-06 9.2280838e-06 -2.0443102e-06 -379.92335 0 427900 -379.92335 -379.92335 1.905762e-08 9.4259104e-08 7.2908526e-10 -3.781533e-08 -379.92335 0 427913 -379.92335 -379.92335 -1.7981934e-09 -3.815031e-09 4.1105889e-09 -5.6901382e-09 -379.92335 0 Loop time of 1.84342 on 1 procs for 626 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 = -379.921888853 -379.92334703 -379.92334703 Force two-norm initial, final = 0.411889 8.60913e-12 Force max component initial, final = 0.352782 4.97199e-12 Final line search alpha, max atom move = 1 4.97199e-12 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6104 | 1.6104 | 1.6104 | 0.0 | 87.36 Neigh | 0.049601 | 0.049601 | 0.049601 | 0.0 | 2.69 Comm | 0.081064 | 0.081064 | 0.081064 | 0.0 | 4.40 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.04 Other | | 0.1015 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 427913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427913 -380.02674 -380.02674 18.75642 421.79128 12.176473 -377.69849 -380.02674 0 428000 -380.02787 -380.02787 -4.5163617 -7.1795285 -11.439571 5.0700146 -380.02787 0 428100 -380.02789 -380.02789 -2.0912635 -3.5787208 -1.6277064 -1.0673631 -380.02789 0 428200 -380.02789 -380.02789 0.51079187 0.68459264 0.019558838 0.82822413 -380.02789 0 428300 -380.02789 -380.02789 0.084016629 0.15196444 0.061009173 0.039076276 -380.02789 0 428400 -380.02789 -380.02789 0.0034766408 -0.019196703 0.036574221 -0.0069475957 -380.02789 0 428500 -380.02789 -380.02789 0.0049391085 0.0033357614 0.0049059462 0.006575618 -380.02789 0 428600 -380.02789 -380.02789 2.5224688e-05 -6.960643e-05 -0.00012828938 0.00027356988 -380.02789 0 428700 -380.02789 -380.02789 8.6619052e-09 5.2034483e-08 -3.0437477e-08 4.3887099e-09 -380.02789 0 428765 -380.02789 -380.02789 -2.1779066e-09 -3.4840462e-09 -1.7143328e-09 -1.3353408e-09 -380.02789 0 Loop time of 2.08583 on 1 procs for 852 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 = -380.026740701 -380.027887491 -380.027887491 Force two-norm initial, final = 0.505624 7.38789e-12 Force max component initial, final = 0.368445 3.04234e-12 Final line search alpha, max atom move = 1 3.04234e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8676 | 1.8676 | 1.8676 | 0.0 | 89.54 Neigh | 0.049397 | 0.049397 | 0.049397 | 0.0 | 2.37 Comm | 0.034204 | 0.034204 | 0.034204 | 0.0 | 1.64 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.016872 | 0.016872 | 0.016872 | 0.0 | 0.81 Other | | 0.1176 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428765 -380.13145 -380.13145 62.955118 529.41359 -45.975486 -294.57275 -380.13145 0 428800 -380.13205 -380.13205 9.3783227 45.888588 9.0418832 -26.795503 -380.13205 0 428900 -380.13213 -380.13213 1.011932 0.92857629 1.0782975 1.0289224 -380.13213 0 429000 -380.13213 -380.13213 -0.027873341 -0.021763287 -0.036863174 -0.024993562 -380.13213 0 429100 -380.13213 -380.13213 -0.0001999228 -0.00086763536 -0.011332307 0.011600174 -380.13213 0 429200 -380.13213 -380.13213 -0.00044297116 -0.00072729741 -0.00052121756 -8.03985e-05 -380.13213 0 429300 -380.13213 -380.13213 -1.5930534e-06 -6.4305046e-06 -3.9077024e-06 5.5590467e-06 -380.13213 0 429344 -380.13213 -380.13213 -1.0611852e-08 -8.3051558e-08 8.0958275e-08 -2.9742275e-08 -380.13213 0 Loop time of 1.63315 on 1 procs for 579 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 = -380.131451403 -380.132126148 -380.132126148 Force two-norm initial, final = 0.536777 2.26377e-10 Force max component initial, final = 0.462422 7.25164e-11 Final line search alpha, max atom move = 1 7.25164e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4709 | 1.4709 | 1.4709 | 0.0 | 90.06 Neigh | 0.040801 | 0.040801 | 0.040801 | 0.0 | 2.50 Comm | 0.023577 | 0.023577 | 0.023577 | 0.0 | 1.44 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.04 Other | | 0.09711 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 56 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 : 429344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429344 -380.2251 -380.2251 50.133797 460.05918 -129.72521 -179.93258 -380.2251 0 429400 -380.22538 -380.22538 -0.056976469 -2.6174533 0.7046954 1.7418284 -380.22538 0 429500 -380.22538 -380.22538 -0.31857445 0.5118194 -2.8701551 1.4026123 -380.22538 0 429600 -380.22538 -380.22538 -0.34011238 -1.0086964 -1.3434921 1.3318513 -380.22538 0 429700 -380.22538 -380.22538 0.0045513229 -0.0029177696 0.025953606 -0.009381868 -380.22538 0 429800 -380.22538 -380.22538 0.0012682735 0.00041962724 -0.003741228 0.0071264214 -380.22538 0 429852 -380.22538 -380.22538 0.0016559199 -0.00039852286 0.0023584839 0.0030077985 -380.22538 0 Loop time of 1.93061 on 1 procs for 508 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 = -380.225099215 -380.225384389 -380.225384389 Force two-norm initial, final = 0.44886 3.38715e-06 Force max component initial, final = 0.401843 2.62757e-06 Final line search alpha, max atom move = 1 2.62757e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7208 | 1.7208 | 1.7208 | 0.0 | 89.13 Neigh | 0.055387 | 0.055387 | 0.055387 | 0.0 | 2.87 Comm | 0.037657 | 0.037657 | 0.037657 | 0.0 | 1.95 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.03 Other | | 0.116 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 Neighbor list builds = 38 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429852 -380.30065 -380.30065 53.26414 388.37892 -156.32144 -72.265062 -380.30065 0 429900 -380.30074 -380.30074 -1.4456228 -2.6891757 -2.719036 1.0713432 -380.30074 0 430000 -380.30075 -380.30075 -0.87975068 -0.61697644 -1.5196919 -0.50258369 -380.30075 0 430100 -380.30075 -380.30075 0.60431107 0.47172441 0.77548495 0.56572384 -380.30075 0 430200 -380.30075 -380.30075 0.068006555 0.17331704 0.10508605 -0.074383424 -380.30075 0 430300 -380.30075 -380.30075 -0.0025088126 -0.0010488568 -0.0030273159 -0.0034502652 -380.30075 0 430400 -380.30075 -380.30075 -2.1773894e-06 4.0475095e-05 1.5689098e-05 -6.2696361e-05 -380.30075 0 430500 -380.30075 -380.30075 -1.1739463e-08 1.8815941e-08 -1.2367632e-07 6.9641996e-08 -380.30075 0 430600 -380.30075 -380.30075 -2.1711467e-08 -1.7562419e-08 -3.6958443e-08 -1.0613538e-08 -380.30075 0 430603 -380.30075 -380.30075 5.9137508e-09 4.8988783e-09 7.1974861e-09 5.6448879e-09 -380.30075 0 Loop time of 2.84196 on 1 procs for 751 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.300652776 -380.300745982 -380.300745982 Force two-norm initial, final = 0.371624 1.14894e-11 Force max component initial, final = 0.339238 6.28807e-12 Final line search alpha, max atom move = 1 6.28807e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4829 | 2.4829 | 2.4829 | 0.0 | 87.36 Neigh | 0.035685 | 0.035685 | 0.035685 | 0.0 | 1.26 Comm | 0.061494 | 0.061494 | 0.061494 | 0.0 | 2.16 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.03 Other | | 0.2608 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430603 -380.35551 -380.35551 49.950206 324.33577 -134.73511 -39.750035 -380.35551 0 430700 -380.35555 -380.35555 0.17073407 0.70706867 0.25944309 -0.45430954 -380.35555 0 430800 -380.35555 -380.35555 0.052704611 0.046723681 0.73507446 -0.62368431 -380.35555 0 430900 -380.35555 -380.35555 0.071480988 0.016697678 0.088457537 0.10928775 -380.35555 0 431000 -380.35555 -380.35555 0.0036841712 -3.1891682e-06 -0.0071333058 0.018189009 -380.35555 0 431100 -380.35555 -380.35555 4.9941878e-08 1.1241772e-06 2.4585734e-06 -3.432925e-06 -380.35555 0 431200 -380.35555 -380.35555 -4.9276996e-10 1.0406014e-09 -2.1442005e-09 -3.7471076e-10 -380.35555 0 431217 -380.35555 -380.35555 3.5493607e-09 2.6985387e-09 6.399582e-09 1.5499612e-09 -380.35555 0 Loop time of 1.60574 on 1 procs for 614 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 = -380.35550605 -380.355552337 -380.355552337 Force two-norm initial, final = 0.308785 7.62595e-12 Force max component initial, final = 0.283306 5.591e-12 Final line search alpha, max atom move = 1 5.591e-12 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4471 | 1.4471 | 1.4471 | 0.0 | 90.12 Neigh | 0.017234 | 0.017234 | 0.017234 | 0.0 | 1.07 Comm | 0.022682 | 0.022682 | 0.022682 | 0.0 | 1.41 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.04 Other | | 0.1179 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 431217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431217 -380.39028 -380.39028 29.13285 233.12568 -90.996763 -54.730371 -380.39028 0 431300 -380.39031 -380.39031 -0.1288965 -0.5724726 -0.33945919 0.52524229 -380.39031 0 431400 -380.39031 -380.39031 -0.14800503 -0.4294865 -0.64862117 0.63409257 -380.39031 0 431500 -380.39031 -380.39031 0.084032754 0.15573045 0.17897553 -0.08260772 -380.39031 0 431600 -380.39031 -380.39031 0.056792089 0.059462938 0.041233885 0.069679443 -380.39031 0 431700 -380.39031 -380.39031 4.1908263e-05 5.6221512e-05 -0.00011918032 0.0001886836 -380.39031 0 431800 -380.39031 -380.39031 1.1307e-05 1.8668925e-05 -1.9423536e-06 1.7194427e-05 -380.39031 0 431900 -380.39031 -380.39031 8.167568e-06 1.1317138e-05 7.2120452e-06 5.9735208e-06 -380.39031 0 432000 -380.39031 -380.39031 3.2303832e-08 2.0160963e-08 -5.9235937e-09 8.2674128e-08 -380.39031 0 432061 -380.39031 -380.39031 1.0166642e-10 -1.8938028e-09 4.7480497e-10 1.7239971e-09 -380.39031 0 Loop time of 2.53095 on 1 procs for 844 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 = -380.390277342 -380.390306257 -380.390306257 Force two-norm initial, final = 0.223831 3.28413e-12 Force max component initial, final = 0.20364 1.65403e-12 Final line search alpha, max atom move = 1 1.65403e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3229 | 2.3229 | 2.3229 | 0.0 | 91.78 Neigh | 0.007441 | 0.007441 | 0.007441 | 0.0 | 0.29 Comm | 0.051328 | 0.051328 | 0.051328 | 0.0 | 2.03 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.04 Other | | 0.1482 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 432061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432061 -380.4062 -380.4062 6.9730418 113.83132 -36.66368 -56.248519 -380.4062 0 432100 -380.40621 -380.40621 -1.5351206 -0.59807082 -1.0939424 -2.9133487 -380.40621 0 432200 -380.40621 -380.40621 0.53682174 0.91519801 0.3423926 0.35287462 -380.40621 0 432300 -380.40621 -380.40621 0.0097374633 0.034371989 -0.0022353107 -0.0029242884 -380.40621 0 432314 -380.40621 -380.40621 0.0015767824 -1.1802354e-05 0.0030252306 0.0017169189 -380.40621 0 Loop time of 0.903233 on 1 procs for 253 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 = -380.40619718 -380.406210269 -380.406210269 Force two-norm initial, final = 0.115567 4.52986e-06 Force max component initial, final = 0.0994356 2.64275e-06 Final line search alpha, max atom move = 1 2.64275e-06 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81724 | 0.81724 | 0.81724 | 0.0 | 90.48 Neigh | 0.0028849 | 0.0028849 | 0.0028849 | 0.0 | 0.32 Comm | 0.03786 | 0.03786 | 0.03786 | 0.0 | 4.19 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.03 Other | | 0.04486 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 432314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432314 -380.40388 -380.40388 -0.19575058 -4.282014 23.82207 -20.127308 -380.40388 0 432400 -380.40388 -380.40388 -0.57149193 -0.15897431 -0.41971807 -1.1357834 -380.40388 0 432500 -380.40388 -380.40388 -0.54357088 -0.38237808 -0.78656694 -0.4617676 -380.40388 0 432600 -380.40388 -380.40388 -0.40332399 -0.075304093 -0.62299926 -0.51166861 -380.40388 0 432700 -380.40388 -380.40388 -0.023741345 -0.033668243 -0.052572837 0.015017046 -380.40388 0 432800 -380.40388 -380.40388 -0.0012712661 -0.01008537 0.0011240966 0.0051474749 -380.40388 0 432900 -380.40388 -380.40388 -0.00033852799 -0.00020780881 -0.00042786675 -0.0003799084 -380.40388 0 433000 -380.40388 -380.40388 -4.4110158e-05 -2.6953142e-05 -5.2672767e-05 -5.2704566e-05 -380.40388 0 433100 -380.40388 -380.40388 -5.7546662e-09 9.3965721e-08 -6.1794768e-07 5.0671796e-07 -380.40388 0 433135 -380.40388 -380.40388 1.2697123e-08 1.1786937e-08 -5.5429041e-09 3.1847337e-08 -380.40388 0 Loop time of 2.0397 on 1 procs for 821 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 = -380.40388146 -380.403884459 -380.403884459 Force two-norm initial, final = 0.0277315 5.11848e-11 Force max component initial, final = 0.0208094 2.78201e-11 Final line search alpha, max atom move = 1 2.78201e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8615 | 1.8615 | 1.8615 | 0.0 | 91.27 Neigh | 0.0025511 | 0.0025511 | 0.0025511 | 0.0 | 0.13 Comm | 0.048148 | 0.048148 | 0.048148 | 0.0 | 2.36 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.0010972 | 0.0010972 | 0.0010972 | 0.0 | 0.05 Other | | 0.1262 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 433135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433135 -380.38336 -380.38336 -2.2229836 -121.57286 80.756241 34.147667 -380.38336 0 433200 -380.38338 -380.38338 -2.038757 -5.1928375 -2.3431451 1.4197117 -380.38338 0 433300 -380.38338 -380.38338 -1.7866929 -2.2161755 -2.4305918 -0.71331147 -380.38338 0 433400 -380.38338 -380.38338 -0.13569043 -0.17347438 -0.12705044 -0.10654645 -380.38338 0 433500 -380.38338 -380.38338 2.4602807e-06 -2.3490755e-05 -8.4720091e-06 3.9343606e-05 -380.38338 0 433600 -380.38338 -380.38338 7.801064e-08 -1.3217532e-07 2.8525532e-07 8.0951926e-08 -380.38338 0 433700 -380.38338 -380.38338 -2.872136e-09 -2.9153869e-09 -7.5607359e-09 1.8597148e-09 -380.38338 0 433743 -380.38338 -380.38338 1.0400035e-09 1.608499e-09 1.8280481e-09 -3.1653664e-10 -380.38338 0 Loop time of 1.49672 on 1 procs for 608 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.383363742 -380.383378041 -380.383378041 Force two-norm initial, final = 0.131075 2.60413e-12 Force max component initial, final = 0.106198 1.59675e-12 Final line search alpha, max atom move = 1 1.59675e-12 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3919 | 1.3919 | 1.3919 | 0.0 | 92.99 Neigh | 0.0030742 | 0.0030742 | 0.0030742 | 0.0 | 0.21 Comm | 0.021857 | 0.021857 | 0.021857 | 0.0 | 1.46 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.04 Other | | 0.07912 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 433743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433743 -380.34402 -380.34402 7.4238663 -209.82424 129.7444 102.35143 -380.34402 0 433800 -380.34407 -380.34407 -2.619187 -7.797694 5.2747136 -5.3345806 -380.34407 0 433900 -380.34407 -380.34407 -1.746695 -1.7839471 -1.8966893 -1.5594485 -380.34407 0 434000 -380.34407 -380.34407 0.014109238 0.0099388479 0.011876135 0.020512731 -380.34407 0 434100 -380.34407 -380.34407 5.9063319e-05 0.0046694694 -0.0045871817 9.4902326e-05 -380.34407 0 434200 -380.34407 -380.34407 4.8181914e-06 4.5004805e-05 4.1956247e-05 -7.2506478e-05 -380.34407 0 434300 -380.34407 -380.34407 -5.4294739e-09 -2.9237756e-09 -3.7775124e-09 -9.5871336e-09 -380.34407 0 434322 -380.34407 -380.34407 -5.8196178e-10 -1.9363581e-09 1.7587895e-09 -1.5683167e-09 -380.34407 0 Loop time of 1.68076 on 1 procs for 579 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 = -380.344015431 -380.344068592 -380.344068592 Force two-norm initial, final = 0.233715 4.67143e-12 Force max component initial, final = 0.183289 1.69177e-12 Final line search alpha, max atom move = 1 1.69177e-12 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5269 | 1.5269 | 1.5269 | 0.0 | 90.85 Neigh | 0.0061686 | 0.0061686 | 0.0061686 | 0.0 | 0.37 Comm | 0.022426 | 0.022426 | 0.022426 | 0.0 | 1.33 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.04 Other | | 0.1244 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 434322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434322 -380.28487 -380.28487 29.855081 -261.89857 162.6577 188.80611 -380.28487 0 434400 -380.28501 -380.28501 0.4651328 0.18255787 0.53667183 0.6761687 -380.28501 0 434500 -380.28501 -380.28501 0.90865051 0.64267663 1.3315534 0.75172148 -380.28501 0 434600 -380.28501 -380.28501 0.31875151 0.44614441 0.23354495 0.27656518 -380.28501 0 434700 -380.28501 -380.28501 0.0474238 0.08548073 0.020350673 0.036439995 -380.28501 0 434800 -380.28501 -380.28501 0.0013154101 -0.00081570355 0.012893869 -0.0081319349 -380.28501 0 434900 -380.28501 -380.28501 -3.6892912e-05 -0.00015362774 0.00010022539 -5.727639e-05 -380.28501 0 435000 -380.28501 -380.28501 -7.1722196e-07 -7.0894844e-07 -6.8192673e-07 -7.6079072e-07 -380.28501 0 435100 -380.28501 -380.28501 -1.0166404e-07 -1.1307575e-07 -1.0562832e-07 -8.6288053e-08 -380.28501 0 435200 -380.28501 -380.28501 -2.6814825e-09 -2.5772647e-09 -7.9417031e-09 2.4745202e-09 -380.28501 0 435237 -380.28501 -380.28501 -1.6048703e-09 -1.9286814e-09 -5.7375492e-09 2.8516197e-09 -380.28501 0 Loop time of 3.06927 on 1 procs for 915 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.284873322 -380.285013378 -380.285013378 Force two-norm initial, final = 0.317119 6.03257e-12 Force max component initial, final = 0.228779 5.01142e-12 Final line search alpha, max atom move = 1 5.01142e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8025 | 2.8025 | 2.8025 | 0.0 | 91.31 Neigh | 0.02846 | 0.02846 | 0.02846 | 0.0 | 0.93 Comm | 0.052882 | 0.052882 | 0.052882 | 0.0 | 1.72 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.0012004 | 0.0012004 | 0.0012004 | 0.0 | 0.04 Other | | 0.184 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 435237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435237 -380.20629 -380.20629 42.573297 -324.35171 160.29188 291.77972 -380.20629 0 435300 -380.20664 -380.20664 -0.93329556 -1.7005817 -1.0916417 -0.0076633143 -380.20664 0 435400 -380.20664 -380.20664 -0.50598649 -0.82748496 -0.35103056 -0.33944396 -380.20664 0 435500 -380.20664 -380.20664 0.16151661 0.12127587 -0.072256999 0.43553097 -380.20664 0 435600 -380.20664 -380.20664 0.00064617576 -0.0020614702 0.0032411689 0.00075882856 -380.20664 0 435700 -380.20664 -380.20664 0.00030456803 -0.0010987478 0.0031530188 -0.0011405669 -380.20664 0 435800 -380.20664 -380.20664 4.6224383e-05 4.8783327e-05 2.9787997e-05 6.0101825e-05 -380.20664 0 435900 -380.20664 -380.20664 5.0197477e-06 6.0207858e-06 2.4905781e-06 6.5478791e-06 -380.20664 0 436000 -380.20664 -380.20664 -2.5453441e-10 -2.1698135e-08 5.6558913e-09 1.5278641e-08 -380.20664 0 436003 -380.20664 -380.20664 5.584491e-09 7.4750592e-09 -5.9232702e-10 9.8707408e-09 -380.20664 0 Loop time of 2.96113 on 1 procs for 766 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.206293111 -380.206640456 -380.206640456 Force two-norm initial, final = 0.409674 1.16131e-11 Force max component initial, final = 0.283342 8.62175e-12 Final line search alpha, max atom move = 1 8.62175e-12 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.52 | 2.52 | 2.52 | 0.0 | 85.10 Neigh | 0.07424 | 0.07424 | 0.07424 | 0.0 | 2.51 Comm | 0.089916 | 0.089916 | 0.089916 | 0.0 | 3.04 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00098515 | 0.00098515 | 0.00098515 | 0.0 | 0.03 Other | | 0.2758 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 436003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436003 -380.11168 -380.11168 14.500258 -437.40081 100.31046 380.59113 -380.11168 0 436100 -380.11237 -380.11237 6.3251804 2.3952649 6.0628658 10.517411 -380.11237 0 436200 -380.11238 -380.11238 -0.79338212 0.043172798 -0.12574168 -2.2975775 -380.11238 0 436300 -380.11238 -380.11238 -0.0093333171 -0.0072495004 -0.009909911 -0.01084054 -380.11238 0 436400 -380.11238 -380.11238 1.5642403e-06 -6.5074453e-06 1.4917247e-05 -3.7170808e-06 -380.11238 0 436500 -380.11238 -380.11238 -8.1291869e-08 -1.6359429e-07 -1.9079551e-08 -6.1201768e-08 -380.11238 0 436600 -380.11238 -380.11238 2.4960167e-08 8.7626461e-09 1.669299e-08 4.9424866e-08 -380.11238 0 436615 -380.11238 -380.11238 -1.1895238e-08 -2.1070139e-08 -1.2120061e-08 -2.4955131e-09 -380.11238 0 Loop time of 1.94372 on 1 procs for 612 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.111675354 -380.112376302 -380.112376302 Force two-norm initial, final = 0.520887 2.45655e-11 Force max component initial, final = 0.382111 1.84129e-11 Final line search alpha, max atom move = 1 1.84129e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6044 | 1.6044 | 1.6044 | 0.0 | 82.54 Neigh | 0.1597 | 0.1597 | 0.1597 | 0.0 | 8.22 Comm | 0.039919 | 0.039919 | 0.039919 | 0.0 | 2.05 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.04 Other | | 0.1388 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 Neighbor list builds = 67 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436615 -380.00806 -380.00806 -5.9485354 -460.02552 20.962793 421.21712 -380.00806 0 436700 -380.00907 -380.00907 8.0327066 3.7463634 -0.06600347 20.41776 -380.00907 0 436800 -380.00907 -380.00907 -0.15581799 0.040336977 -0.75251306 0.24472212 -380.00907 0 436900 -380.00907 -380.00907 -0.0050913717 -0.0023135386 -0.0023907238 -0.010569853 -380.00907 0 437000 -380.00907 -380.00907 0.0012358706 0.0016527967 0.00084641101 0.0012084039 -380.00907 0 437100 -380.00907 -380.00907 4.3254166e-08 2.6154125e-07 1.7506516e-07 -3.0684391e-07 -380.00907 0 437116 -380.00907 -380.00907 -4.8288981e-08 -2.4371696e-07 8.5987264e-08 1.2862755e-08 -380.00907 0 Loop time of 1.29508 on 1 procs for 501 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 = -380.008059815 -380.009070992 -380.009070992 Force two-norm initial, final = 0.555447 2.28778e-10 Force max component initial, final = 0.401884 2.1298e-10 Final line search alpha, max atom move = 1 2.1298e-10 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1006 | 1.1006 | 1.1006 | 0.0 | 84.98 Neigh | 0.056579 | 0.056579 | 0.056579 | 0.0 | 4.37 Comm | 0.032311 | 0.032311 | 0.032311 | 0.0 | 2.49 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.04 Other | | 0.1049 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 437116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437116 -379.90558 -379.90558 33.126125 -326.57456 -11.341762 437.29469 -379.90558 0 437200 -379.90679 -379.90679 3.0695774 3.2084375 3.1147844 2.8855104 -379.90679 0 437300 -379.90679 -379.90679 -1.2989854 -1.5590796 -1.0842975 -1.2535792 -379.90679 0 437400 -379.90679 -379.90679 0.011876168 0.017701428 0.013492727 0.0044343493 -379.90679 0 437500 -379.90679 -379.90679 6.7514876e-07 -6.2695836e-05 2.0670364e-05 4.4050918e-05 -379.90679 0 437600 -379.90679 -379.90679 -3.0109577e-08 -2.2926091e-07 9.8037809e-08 4.0894365e-08 -379.90679 0 437642 -379.90679 -379.90679 1.3668086e-09 -1.2819143e-09 3.2934181e-09 2.088922e-09 -379.90679 0 Loop time of 1.3597 on 1 procs for 526 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 = -379.905576023 -379.906792134 -379.906792134 Force two-norm initial, final = 0.491607 6.78725e-12 Force max component initial, final = 0.382033 2.87732e-12 Final line search alpha, max atom move = 1 2.87732e-12 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1993 | 1.1993 | 1.1993 | 0.0 | 88.20 Neigh | 0.076353 | 0.076353 | 0.076353 | 0.0 | 5.62 Comm | 0.021447 | 0.021447 | 0.021447 | 0.0 | 1.58 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.01 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.04 Other | | 0.06193 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 437642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437642 -379.81432 -379.81432 78.552804 -185.56464 -3.1661989 424.38925 -379.81432 0 437700 -379.8155 -379.8155 3.4852191 14.574814 1.647113 -5.7662701 -379.8155 0 437800 -379.81552 -379.81552 0.70111827 0.49658957 -2.1133291 3.7200943 -379.81552 0 437900 -379.81552 -379.81552 2.2525248 1.3943577 3.0541385 2.3090782 -379.81552 0 438000 -379.81552 -379.81552 0.17218872 1.8405448 -0.3817744 -0.94220428 -379.81552 0 438100 -379.81552 -379.81552 0.040810772 0.041527989 0.029904989 0.050999338 -379.81552 0 438200 -379.81552 -379.81552 0.0014663406 0.0017801876 0.0010823199 0.0015365143 -379.81552 0 438300 -379.81552 -379.81552 0.00027324571 -4.1470076e-06 0.00045778314 0.00036610099 -379.81552 0 438400 -379.81552 -379.81552 5.1521805e-07 2.8907051e-08 1.009809e-07 1.4157662e-06 -379.81552 0 438500 -379.81552 -379.81552 6.7978152e-09 1.3773781e-08 -3.868398e-08 4.5303645e-08 -379.81552 0 438543 -379.81552 -379.81552 2.1793338e-09 2.0945417e-09 2.1181698e-09 2.32529e-09 -379.81552 0 Loop time of 3.01962 on 1 procs for 901 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 = -379.814320303 -379.815522327 -379.815522327 Force two-norm initial, final = 0.421473 3.77545e-12 Force max component initial, final = 0.370781 2.03137e-12 Final line search alpha, max atom move = 1 2.03137e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6664 | 2.6664 | 2.6664 | 0.0 | 88.30 Neigh | 0.07545 | 0.07545 | 0.07545 | 0.0 | 2.50 Comm | 0.097488 | 0.097488 | 0.097488 | 0.0 | 3.23 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.0010397 | 0.0010397 | 0.0010397 | 0.0 | 0.03 Other | | 0.179 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35955 ave 35955 max 35955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35955 Ave neighs/atom = 309.957 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 : 438543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438543 -379.74054 -379.74054 47.485994 -218.38295 12.90538 347.93555 -379.74054 0 438600 -379.74132 -379.74132 -2.521429 -0.82114074 -7.2420991 0.49895293 -379.74132 0 438700 -379.74133 -379.74133 0.68811558 0.4758745 1.0415728 0.54689941 -379.74133 0 438800 -379.74133 -379.74133 0.055629948 0.070137644 0.052066299 0.044685902 -379.74133 0 438900 -379.74133 -379.74133 0.00042799613 0.0011615019 -3.5909256e-05 0.00015839571 -379.74133 0 439000 -379.74133 -379.74133 -0.00010073397 -0.00011600075 -7.2124348e-05 -0.00011407682 -379.74133 0 439100 -379.74133 -379.74133 -4.2029737e-09 -3.1578914e-10 -1.9258278e-08 6.9651463e-09 -379.74133 0 439200 -379.74133 -379.74133 2.5803899e-10 -5.7225046e-10 -9.8748097e-10 2.3338484e-09 -379.74133 0 Loop time of 2.02749 on 1 procs for 657 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.740541777 -379.741333678 -379.741333678 Force two-norm initial, final = 0.370843 5.13296e-12 Force max component initial, final = 0.304017 2.03905e-12 Final line search alpha, max atom move = 1 2.03905e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8157 | 1.8157 | 1.8157 | 0.0 | 89.56 Neigh | 0.086285 | 0.086285 | 0.086285 | 0.0 | 4.26 Comm | 0.028043 | 0.028043 | 0.028043 | 0.0 | 1.38 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.04 Other | | 0.09643 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 439200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439200 -379.68522 -379.68522 -16.541042 -317.60329 22.217873 245.76229 -379.68522 0 439300 -379.68557 -379.68557 -0.45470712 -0.61318612 -0.06457691 -0.68635834 -379.68557 0 439400 -379.68557 -379.68557 0.15137712 0.060907797 0.20661542 0.18660816 -379.68557 0 439462 -379.68557 -379.68557 0.00029460517 0.0026684991 -0.0013999761 -0.00038470755 -379.68557 0 Loop time of 0.649302 on 1 procs for 262 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 = -379.685220611 -379.685574754 -379.685574754 Force two-norm initial, final = 0.355911 3.78687e-06 Force max component initial, final = 0.277536 2.33233e-06 Final line search alpha, max atom move = 1 2.33233e-06 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56969 | 0.56969 | 0.56969 | 0.0 | 87.74 Neigh | 0.032866 | 0.032866 | 0.032866 | 0.0 | 5.06 Comm | 0.012054 | 0.012054 | 0.012054 | 0.0 | 1.86 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.05 Other | | 0.03434 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5782 ave 5782 max 5782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 439462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439462 -379.65011 -379.65011 -2.1884674 -218.8469 23.280545 189.00095 -379.65011 0 439500 -379.65025 -379.65025 8.8081621 10.635093 21.512118 -5.7227247 -379.65025 0 439600 -379.65026 -379.65026 -0.35959814 -0.22490165 -0.38481536 -0.46907741 -379.65026 0 439700 -379.65026 -379.65026 0.012733091 0.014447659 0.0097497034 0.014001911 -379.65026 0 439741 -379.65026 -379.65026 -0.00071211 0.0087588784 -0.014360676 0.0034654672 -379.65026 0 Loop time of 0.65921 on 1 procs for 279 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 = -379.650108466 -379.650262632 -379.650262632 Force two-norm initial, final = 0.255505 1.51924e-05 Force max component initial, final = 0.191243 1.25492e-05 Final line search alpha, max atom move = 1 1.25492e-05 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59322 | 0.59322 | 0.59322 | 0.0 | 89.99 Neigh | 0.015242 | 0.015242 | 0.015242 | 0.0 | 2.31 Comm | 0.012661 | 0.012661 | 0.012661 | 0.0 | 1.92 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.05 Other | | 0.03764 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5790 ave 5790 max 5790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 439741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439741 -379.63828 -379.63828 42.943176 -29.00393 13.850712 143.98274 -379.63828 0 439800 -379.63833 -379.63833 0.44142294 -1.9229832 3.9739607 -0.72670872 -379.63833 0 439900 -379.63833 -379.63833 0.14877391 -0.73269021 -0.094352582 1.2733645 -379.63833 0 440000 -379.63833 -379.63833 -0.06439906 0.017361339 -0.6395081 0.42894958 -379.63833 0 440100 -379.63833 -379.63833 -0.17477796 -0.19184072 -0.11006341 -0.22242975 -379.63833 0 440200 -379.63833 -379.63833 -0.0063419055 -0.0069533755 0.0045653732 -0.016637714 -379.63833 0 440300 -379.63833 -379.63833 0.0080008472 0.0077309181 -0.00078585721 0.017057481 -379.63833 0 440374 -379.63833 -379.63833 1.6292314e-05 -4.7697852e-05 -0.00018902073 0.00028559552 -379.63833 0 Loop time of 1.5444 on 1 procs for 633 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 = -379.638278979 -379.63833113 -379.63833113 Force two-norm initial, final = 0.129818 6.40301e-07 Force max component initial, final = 0.125825 2.49571e-07 Final line search alpha, max atom move = 1 2.49571e-07 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3852 | 1.3852 | 1.3852 | 0.0 | 89.69 Neigh | 0.024059 | 0.024059 | 0.024059 | 0.0 | 1.56 Comm | 0.026708 | 0.026708 | 0.026708 | 0.0 | 1.73 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.05 Other | | 0.1075 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5790 ave 5790 max 5790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 440374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440374 -379.65106 -379.65106 80.169142 157.21295 5.3036621 77.99081 -379.65106 0 440400 -379.65109 -379.65109 3.319536 2.0365658 -2.2736715 10.195714 -379.65109 0 440500 -379.65109 -379.65109 1.2251878 0.91459082 2.3495807 0.41139195 -379.65109 0 440600 -379.65109 -379.65109 1.537879 1.8803883 0.90143045 1.8318182 -379.65109 0 440700 -379.65109 -379.65109 0.9098775 0.49516181 1.2057089 1.0287618 -379.65109 0 440800 -379.65109 -379.65109 -0.13337618 -0.10362497 -0.14069231 -0.15581126 -379.65109 0 440900 -379.65109 -379.65109 -0.048612999 -0.03235844 -0.0030978177 -0.11038274 -379.65109 0 441000 -379.65109 -379.65109 -0.02913078 -0.035839398 -0.04131324 -0.010239701 -379.65109 0 441100 -379.65109 -379.65109 0.01485485 0.040050514 0.098567597 -0.094053561 -379.65109 0 441200 -379.65109 -379.65109 0.00011474518 0.00035810796 -0.00063829275 0.00062442035 -379.65109 0 441300 -379.65109 -379.65109 4.8047002e-07 2.2298452e-07 1.6303668e-06 -4.1194122e-07 -379.65109 0 441354 -379.65109 -379.65109 3.2273734e-08 2.2287218e-07 -1.2787445e-07 1.8234805e-09 -379.65109 0 Loop time of 2.25643 on 1 procs for 980 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 = -379.651061338 -379.651088455 -379.651088455 Force two-norm initial, final = 0.154528 2.52325e-10 Force max component initial, final = 0.137393 1.94769e-10 Final line search alpha, max atom move = 1 1.94769e-10 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0739 | 2.0739 | 2.0739 | 0.0 | 91.91 Neigh | 0.0031142 | 0.0031142 | 0.0031142 | 0.0 | 0.14 Comm | 0.039741 | 0.039741 | 0.039741 | 0.0 | 1.76 Output | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.02 Modify | 0.0011225 | 0.0011225 | 0.0011225 | 0.0 | 0.05 Other | | 0.1382 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 441354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441354 -379.68779 -379.68779 72.247925 249.56355 6.7618525 -39.581631 -379.68779 0 441400 -379.68795 -379.68795 4.5489654 1.4715459 11.434249 0.74110155 -379.68795 0 441500 -379.68795 -379.68795 -1.6117831 -1.1676031 0.66389696 -4.3316431 -379.68795 0 441600 -379.68795 -379.68795 1.8059866 1.3180781 0.020824206 4.0790575 -379.68795 0 441700 -379.68796 -379.68796 0.43274689 0.90247499 0.70479927 -0.3090336 -379.68796 0 441800 -379.68796 -379.68796 0.26387242 0.069332516 0.43101511 0.29126964 -379.68796 0 441900 -379.68796 -379.68796 0.021218892 0.036903087 0.012370034 0.014383554 -379.68796 0 442000 -379.68796 -379.68796 0.0018221773 0.0010494506 0.0030810917 0.0013359897 -379.68796 0 442100 -379.68796 -379.68796 -1.9487929e-05 -7.017782e-05 8.4269607e-06 3.2870709e-06 -379.68796 0 442200 -379.68796 -379.68796 2.0459272e-08 -9.1782122e-08 2.4883478e-07 -9.5674837e-08 -379.68796 0 442209 -379.68796 -379.68796 -1.4155033e-08 -2.3108984e-08 1.1379284e-07 -1.3314896e-07 -379.68796 0 Loop time of 1.9046 on 1 procs for 855 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 = -379.687792204 -379.687955114 -379.687955114 Force two-norm initial, final = 0.225167 1.55519e-10 Force max component initial, final = 0.218112 1.16378e-10 Final line search alpha, max atom move = 1 1.16378e-10 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7198 | 1.7198 | 1.7198 | 0.0 | 90.30 Neigh | 0.017536 | 0.017536 | 0.017536 | 0.0 | 0.92 Comm | 0.046626 | 0.046626 | 0.046626 | 0.0 | 2.45 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.05 Other | | 0.1194 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 442209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442209 -379.74805 -379.74805 -22.774668 148.96025 12.37803 -229.66228 -379.74805 0 442300 -379.74877 -379.74877 -3.0092898 -3.0414949 -16.867955 10.88158 -379.74877 0 442400 -379.7488 -379.7488 -1.8474882 2.3418568 7.7579595 -15.642281 -379.7488 0 442500 -379.7488 -379.7488 3.005 3.5210484 3.8710126 1.6229391 -379.7488 0 442600 -379.74881 -379.74881 -0.74739907 -1.2943725 0.72731155 -1.6751363 -379.74881 0 442700 -379.74881 -379.74881 0.070102675 0.038952177 0.065643834 0.10571201 -379.74881 0 442800 -379.74881 -379.74881 0.014241962 0.018626781 -1.5374252e-05 0.024114479 -379.74881 0 442873 -379.74881 -379.74881 -0.022040925 -0.027753233 -0.014035915 -0.024333627 -379.74881 0 Loop time of 2.58977 on 1 procs for 664 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 = -379.748045367 -379.748806011 -379.748806011 Force two-norm initial, final = 0.253858 4.43795e-05 Force max component initial, final = 0.20072 2.42511e-05 Final line search alpha, max atom move = 1 2.42511e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1453 | 2.1453 | 2.1453 | 0.0 | 82.84 Neigh | 0.23231 | 0.23231 | 0.23231 | 0.0 | 8.97 Comm | 0.065752 | 0.065752 | 0.065752 | 0.0 | 2.54 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.03 Other | | 0.1454 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 Neighbor list builds = 192 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442873 -379.8323 -379.8323 -86.342569 111.94558 18.380606 -389.3539 -379.8323 0 442900 -379.83364 -379.83364 -10.570662 9.628788 -91.896714 50.55594 -379.83364 0 443000 -379.8338 -379.8338 -4.2023742 -1.4166449 -5.13266 -6.0578178 -379.8338 0 443100 -379.83381 -379.83381 -2.1400045 -1.6635749 -3.2066672 -1.5497714 -379.83381 0 443200 -379.83381 -379.83381 -1.5765637 -1.0385981 -1.4447786 -2.2463144 -379.83381 0 443300 -379.83381 -379.83381 -0.15501954 -0.89894841 0.39062511 0.043264671 -379.83381 0 443400 -379.83381 -379.83381 0.0013429946 -0.00049155071 0.0064477209 -0.0019271863 -379.83381 0 443500 -379.83381 -379.83381 1.9557643e-05 3.0913952e-06 -0.00051738689 0.00057296842 -379.83381 0 443600 -379.83381 -379.83381 -9.7456687e-08 -2.0345806e-06 7.0876319e-07 1.0334473e-06 -379.83381 0 443700 -379.83381 -379.83381 -1.0159351e-08 -6.5226516e-09 -1.5199359e-08 -8.7560406e-09 -379.83381 0 443784 -379.83381 -379.83381 2.5084996e-09 4.7042159e-09 2.0731436e-09 7.4813916e-10 -379.83381 0 Loop time of 2.49573 on 1 procs for 911 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 = -379.832299546 -379.833808304 -379.833808304 Force two-norm initial, final = 0.372821 5.73845e-12 Force max component initial, final = 0.340242 4.10975e-12 Final line search alpha, max atom move = 1 4.10975e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1752 | 2.1752 | 2.1752 | 0.0 | 87.16 Neigh | 0.067045 | 0.067045 | 0.067045 | 0.0 | 2.69 Comm | 0.04997 | 0.04997 | 0.04997 | 0.0 | 2.00 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.01 Modify | 0.0010805 | 0.0010805 | 0.0010805 | 0.0 | 0.04 Other | | 0.2021 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35887 ave 35887 max 35887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35887 Ave neighs/atom = 309.371 Neighbor list builds = 51 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443784 -379.9356 -379.9356 -42.945211 286.11095 15.08364 -430.03023 -379.9356 0 443800 -379.93686 -379.93686 -19.956143 -131.54763 109.73877 -38.059568 -379.93686 0 443900 -379.93712 -379.93712 4.6884713 6.6578269 26.106738 -18.699151 -379.93712 0 444000 -379.93716 -379.93716 0.169524 0.63156121 0.047870702 -0.17085992 -379.93716 0 444100 -379.93716 -379.93716 0.58643991 0.7165039 0.41224376 0.63057206 -379.93716 0 444200 -379.93716 -379.93716 -0.037525656 -0.045882635 0.2746445 -0.34133883 -379.93716 0 444300 -379.93716 -379.93716 -0.0014544542 -0.0023609805 -0.0012134626 -0.00078891958 -379.93716 0 444400 -379.93716 -379.93716 -4.0441215e-05 -2.8822598e-05 -5.3463504e-05 -3.9037543e-05 -379.93716 0 444465 -379.93716 -379.93716 9.221769e-07 -4.0406963e-07 1.9220962e-06 1.2485041e-06 -379.93716 0 Loop time of 1.56813 on 1 procs for 681 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 = -379.93560244 -379.937162221 -379.937162221 Force two-norm initial, final = 0.467192 2.148e-09 Force max component initial, final = 0.375708 1.67908e-09 Final line search alpha, max atom move = 1 1.67908e-09 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.328 | 1.328 | 1.328 | 0.0 | 84.69 Neigh | 0.081505 | 0.081505 | 0.081505 | 0.0 | 5.20 Comm | 0.033274 | 0.033274 | 0.033274 | 0.0 | 2.12 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.05 Other | | 0.1243 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 444465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444465 -380.04632 -380.04632 24.230888 474.93967 -20.758028 -381.48898 -380.04632 0 444500 -380.04739 -380.04739 14.120255 23.995662 16.263235 2.1018677 -380.04739 0 444600 -380.04744 -380.04744 -0.40193503 -1.3003701 -1.7534572 1.8480223 -380.04744 0 444700 -380.04744 -380.04744 0.32324397 -0.050019337 1.3511093 -0.33135811 -380.04744 0 444800 -380.04744 -380.04744 -0.17759603 -0.24150942 -0.25164394 -0.039634738 -380.04744 0 444900 -380.04744 -380.04744 -0.00061716968 -0.00072893548 -0.00053325201 -0.00058932154 -380.04744 0 445000 -380.04744 -380.04744 -2.1195485e-06 5.1240707e-05 6.3798764e-06 -6.3979229e-05 -380.04744 0 445100 -380.04744 -380.04744 -7.0010199e-08 -2.3125643e-08 -1.4212802e-07 -4.4776931e-08 -380.04744 0 445200 -380.04744 -380.04744 9.8623408e-09 -4.2147898e-09 1.4693765e-08 1.9108047e-08 -380.04744 0 445275 -380.04744 -380.04744 -1.8762151e-09 -1.9078853e-09 1.70495e-09 -5.4257101e-09 -380.04744 0 Loop time of 1.68083 on 1 procs for 810 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 = -380.046317867 -380.047444846 -380.047444846 Force two-norm initial, final = 0.542678 5.61656e-12 Force max component initial, final = 0.414882 4.74065e-12 Final line search alpha, max atom move = 1 4.74065e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4853 | 1.4853 | 1.4853 | 0.0 | 88.36 Neigh | 0.051271 | 0.051271 | 0.051271 | 0.0 | 3.05 Comm | 0.036486 | 0.036486 | 0.036486 | 0.0 | 2.17 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.0010307 | 0.0010307 | 0.0010307 | 0.0 | 0.06 Other | | 0.1066 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 445275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445275 -380.15171 -380.15171 42.968101 499.96917 -87.788704 -283.27616 -380.15171 0 445300 -380.15228 -380.15228 16.908038 21.105608 -1.9780248 31.596531 -380.15228 0 445400 -380.15232 -380.15232 -9.9318479 -14.096038 -17.816971 2.1174647 -380.15232 0 445500 -380.15232 -380.15232 -11.74298 -15.273462 -12.972717 -6.9827599 -380.15232 0 445600 -380.15233 -380.15233 1.6306711 1.9822415 1.6129848 1.296787 -380.15233 0 445700 -380.15233 -380.15233 0.067595536 -0.30294947 0.32641048 0.1793256 -380.15233 0 445800 -380.15233 -380.15233 -0.0092984225 -0.013739883 -0.0045367313 -0.0096186537 -380.15233 0 445900 -380.15233 -380.15233 -2.996873e-05 -1.9512953e-05 -4.7562558e-05 -2.2830679e-05 -380.15233 0 445943 -380.15233 -380.15233 -0.00013952555 -7.8445858e-05 -0.00017569221 -0.00016443858 -380.15233 0 Loop time of 2.18938 on 1 procs for 668 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 = -380.151711297 -380.152327471 -380.152327471 Force two-norm initial, final = 0.513728 2.21585e-07 Force max component initial, final = 0.436722 1.5349e-07 Final line search alpha, max atom move = 1 1.5349e-07 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8057 | 1.8057 | 1.8057 | 0.0 | 82.47 Neigh | 0.17753 | 0.17753 | 0.17753 | 0.0 | 8.11 Comm | 0.04917 | 0.04917 | 0.04917 | 0.0 | 2.25 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.04 Other | | 0.156 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 Neighbor list builds = 178 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445943 -380.24267 -380.24267 43.592174 417.15836 -130.86708 -155.51476 -380.24267 0 446000 -380.24288 -380.24288 5.9828996 7.3990871 2.5135496 8.0360621 -380.24288 0 446100 -380.24289 -380.24289 -1.1046565 -0.63514784 -1.3239422 -1.3548794 -380.24289 0 446200 -380.24289 -380.24289 -0.55609934 -0.83893918 -0.44506972 -0.38428913 -380.24289 0 446300 -380.24289 -380.24289 -0.11298924 0.62112526 -0.63791892 -0.32217406 -380.24289 0 446400 -380.24289 -380.24289 0.02175294 0.032577305 0.024824044 0.0078574722 -380.24289 0 446500 -380.24289 -380.24289 -0.0062325866 -0.01428496 -0.028914386 0.024501586 -380.24289 0 446600 -380.24289 -380.24289 0.00054406115 -0.0012930165 0.0022015506 0.00072364934 -380.24289 0 446700 -380.24289 -380.24289 -5.9045914e-05 -0.00040716769 0.00027124338 -4.1213431e-05 -380.24289 0 446800 -380.24289 -380.24289 -1.0159573e-08 -2.9342102e-09 -7.9552226e-09 -1.9589286e-08 -380.24289 0 446855 -380.24289 -380.24289 2.7496986e-09 5.4554923e-09 4.9159204e-09 -2.1223169e-09 -380.24289 0 Loop time of 2.88005 on 1 procs for 912 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.242665292 -380.242887886 -380.242887886 Force two-norm initial, final = 0.407648 1.10913e-11 Force max component initial, final = 0.364384 4.76398e-12 Final line search alpha, max atom move = 1 4.76398e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6101 | 2.6101 | 2.6101 | 0.0 | 90.63 Neigh | 0.018235 | 0.018235 | 0.018235 | 0.0 | 0.63 Comm | 0.089799 | 0.089799 | 0.089799 | 0.0 | 3.12 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.0011117 | 0.0011117 | 0.0011117 | 0.0 | 0.04 Other | | 0.1606 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 446855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446855 -380.31431 -380.31431 52.072585 354.44889 -120.15089 -78.080242 -380.31431 0 446900 -380.31439 -380.31439 -4.6195061 -5.8382339 -2.3631529 -5.6571315 -380.31439 0 447000 -380.31439 -380.31439 -0.09228857 -0.25026042 0.10539095 -0.13199624 -380.31439 0 447100 -380.31439 -380.31439 -0.0095108921 -0.0057116471 -0.014180015 -0.0086410143 -380.31439 0 447200 -380.31439 -380.31439 -6.9591261e-06 1.6468727e-05 -8.0902267e-06 -2.9255879e-05 -380.31439 0 447282 -380.31439 -380.31439 -6.6243188e-08 -2.3352708e-07 1.9353585e-07 -1.5873833e-07 -380.31439 0 Loop time of 1.10676 on 1 procs for 427 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 = -380.314309244 -380.314387029 -380.314387029 Force two-norm initial, final = 0.334417 3.07435e-10 Force max component initial, final = 0.309612 2.03942e-10 Final line search alpha, max atom move = 1 2.03942e-10 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99418 | 0.99418 | 0.99418 | 0.0 | 89.83 Neigh | 0.0042992 | 0.0042992 | 0.0042992 | 0.0 | 0.39 Comm | 0.016286 | 0.016286 | 0.016286 | 0.0 | 1.47 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.05 Other | | 0.09141 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 447282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447282 -380.36589 -380.36589 39.302188 277.96063 -80.334628 -79.719439 -380.36589 0 447300 -380.36593 -380.36593 -1.1330934 -23.866012 29.497653 -9.0309216 -380.36593 0 447400 -380.36594 -380.36594 0.021421804 -0.2370837 -0.15670081 0.45804992 -380.36594 0 447500 -380.36594 -380.36594 -0.0065794953 -0.071980669 0.22253837 -0.17029619 -380.36594 0 447600 -380.36594 -380.36594 -0.00092371141 -0.0019420959 -0.0092518954 0.0084228571 -380.36594 0 447700 -380.36594 -380.36594 -1.0844457e-05 1.3285778e-06 -7.6499848e-05 4.26379e-05 -380.36594 0 447800 -380.36594 -380.36594 -3.0116689e-10 -1.839842e-08 4.3362577e-09 1.3158662e-08 -380.36594 0 447863 -380.36594 -380.36594 1.5242362e-08 1.1698645e-08 1.4653752e-08 1.9374688e-08 -380.36594 0 Loop time of 1.16006 on 1 procs for 581 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 = -380.365888848 -380.365937778 -380.365937778 Force two-norm initial, final = 0.26235 2.63616e-11 Force max component initial, final = 0.242805 1.69257e-11 Final line search alpha, max atom move = 1 1.69257e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0427 | 1.0427 | 1.0427 | 0.0 | 89.89 Neigh | 0.027648 | 0.027648 | 0.027648 | 0.0 | 2.38 Comm | 0.021973 | 0.021973 | 0.021973 | 0.0 | 1.89 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.06 Other | | 0.06692 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 447863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447863 -380.39844 -380.39844 12.908354 168.05991 -29.52306 -99.811784 -380.39844 0 447900 -380.39848 -380.39848 -1.9189993 -4.304146 -4.1480032 2.6951515 -380.39848 0 448000 -380.39848 -380.39848 -0.8666294 -0.025926389 -0.5770152 -1.9969466 -380.39848 0 448100 -380.39848 -380.39848 -0.88035466 -1.168885 -1.916385 0.444206 -380.39848 0 448200 -380.39848 -380.39848 -0.15647851 -0.71868322 -0.89498528 1.144233 -380.39848 0 448300 -380.39848 -380.39848 -0.036563867 0.024868659 -0.092803588 -0.041756671 -380.39848 0 448400 -380.39848 -380.39848 -0.0010789535 -0.00070790079 -0.0013202099 -0.0012087498 -380.39848 0 448451 -380.39848 -380.39848 0.00052455739 0.00099376076 -0.00014939239 0.0007293038 -380.39848 0 Loop time of 1.13546 on 1 procs for 588 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 = -380.398439675 -380.398478542 -380.398478542 Force two-norm initial, final = 0.17302 1.10505e-06 Force max component initial, final = 0.146807 8.6798e-07 Final line search alpha, max atom move = 1 8.6798e-07 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0217 | 1.0217 | 1.0217 | 0.0 | 89.98 Neigh | 0.013697 | 0.013697 | 0.013697 | 0.0 | 1.21 Comm | 0.030953 | 0.030953 | 0.030953 | 0.0 | 2.73 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.06 Other | | 0.06836 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 448451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448451 -380.41269 -380.41269 -2.9771761 45.216966 27.653997 -81.80249 -380.41269 0 448500 -380.41271 -380.41271 7.7031628 0.27395728 12.86956 9.9659714 -380.41271 0 448600 -380.41271 -380.41271 0.22309746 0.29298138 0.075297757 0.30101323 -380.41271 0 448700 -380.41271 -380.41271 0.0045965456 -0.012058775 0.0039079476 0.021940464 -380.41271 0 448800 -380.41271 -380.41271 -3.1004964e-05 -0.0023494542 0.00024283305 0.0020136062 -380.41271 0 448900 -380.41271 -380.41271 -2.2884544e-06 -1.2335991e-06 -1.7697696e-06 -3.8619945e-06 -380.41271 0 449000 -380.41271 -380.41271 -2.0953296e-07 -1.4092512e-07 -2.6652617e-07 -2.2114759e-07 -380.41271 0 449024 -380.41271 -380.41271 -1.0465569e-08 2.6042542e-08 -1.387191e-08 -4.3567338e-08 -380.41271 0 Loop time of 1.88261 on 1 procs for 573 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.412685771 -380.412708333 -380.412708333 Force two-norm initial, final = 0.08569 4.94889e-11 Force max component initial, final = 0.0714575 3.80595e-11 Final line search alpha, max atom move = 1 3.80595e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6581 | 1.6581 | 1.6581 | 0.0 | 88.07 Neigh | 0.0049472 | 0.0049472 | 0.0049472 | 0.0 | 0.26 Comm | 0.037652 | 0.037652 | 0.037652 | 0.0 | 2.00 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.02864 | 0.02864 | 0.02864 | 0.0 | 1.52 Other | | 0.1532 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 449024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449024 -380.40861 -380.40861 -4.3654647 -70.985903 87.787825 -29.898316 -380.40861 0 449100 -380.40862 -380.40862 0.0016139735 -0.46422723 0.83321568 -0.36414653 -380.40862 0 449200 -380.40862 -380.40862 0.46313721 0.36195293 0.14049642 0.88696229 -380.40862 0 449300 -380.40862 -380.40862 -0.0014722045 0.017989085 -0.010437652 -0.011968046 -380.40862 0 449395 -380.40862 -380.40862 -0.00039122759 -7.289001e-05 -6.7913412e-05 -0.0010328794 -380.40862 0 Loop time of 1.30365 on 1 procs for 371 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.408613352 -380.408623817 -380.408623817 Force two-norm initial, final = 0.102166 9.5768e-07 Force max component initial, final = 0.076685 9.0226e-07 Final line search alpha, max atom move = 1 9.0226e-07 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1676 | 1.1676 | 1.1676 | 0.0 | 89.56 Neigh | 0.0037088 | 0.0037088 | 0.0037088 | 0.0 | 0.28 Comm | 0.031752 | 0.031752 | 0.031752 | 0.0 | 2.44 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.04 Other | | 0.1001 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 449395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449395 -380.38565 -380.38565 1.159373 -175.95541 140.55788 38.875647 -380.38565 0 449400 -380.38567 -380.38567 -13.38031 1.1954252 9.7309087 -51.067264 -380.38567 0 449500 -380.38567 -380.38567 0.44416873 0.081436938 1.2655363 -0.014467065 -380.38567 0 449600 -380.38567 -380.38567 0.16967247 0.042575415 0.2605244 0.20591761 -380.38567 0 449700 -380.38567 -380.38567 0.012662519 0.0026569758 0.027208296 0.0081222865 -380.38567 0 449800 -380.38567 -380.38567 1.2298796e-05 -0.00023042542 0.00011204657 0.00015527524 -380.38567 0 449900 -380.38567 -380.38567 8.8864506e-06 6.8416275e-06 1.1026446e-05 8.7912787e-06 -380.38567 0 450000 -380.38567 -380.38567 -1.833712e-07 -2.67624e-07 -1.1971012e-07 -1.6277949e-07 -380.38567 0 450011 -380.38567 -380.38567 6.0270188e-09 2.6909846e-08 4.228578e-08 -5.111457e-08 -380.38567 0 Loop time of 2.09467 on 1 procs for 616 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.385647987 -380.385673206 -380.385673206 Force two-norm initial, final = 0.199714 7.46713e-11 Force max component initial, final = 0.153701 4.46486e-11 Final line search alpha, max atom move = 1 4.46486e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8892 | 1.8892 | 1.8892 | 0.0 | 90.19 Neigh | 0.0052192 | 0.0052192 | 0.0052192 | 0.0 | 0.25 Comm | 0.05286 | 0.05286 | 0.05286 | 0.0 | 2.52 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.04 Other | | 0.1465 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 450011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450011 -380.34266 -380.34266 20.161399 -241.03985 179.43482 122.08924 -380.34266 0 450100 -380.34273 -380.34273 -1.6256618 2.599625 -0.31135788 -7.1652524 -380.34273 0 450200 -380.34273 -380.34273 0.25749981 2.7809989 -0.2904093 -1.7180902 -380.34273 0 450300 -380.34273 -380.34273 0.88333001 1.1084676 0.84872327 0.6927992 -380.34273 0 450400 -380.34273 -380.34273 0.36994051 0.27967343 0.31915885 0.51098927 -380.34273 0 450500 -380.34273 -380.34273 0.10654099 0.022481702 0.10420074 0.19294052 -380.34273 0 450600 -380.34273 -380.34273 -0.00091002715 -0.02043639 -0.001544784 0.019251092 -380.34273 0 450700 -380.34273 -380.34273 -0.0030246721 0.00025936596 -0.0034843185 -0.0058490638 -380.34273 0 450800 -380.34273 -380.34273 9.2299009e-06 1.1174123e-05 7.5719263e-06 8.9436536e-06 -380.34273 0 450861 -380.34273 -380.34273 -9.1397772e-07 -7.7879861e-07 -1.0624589e-06 -9.0067565e-07 -380.34273 0 Loop time of 3.21245 on 1 procs for 850 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 = -380.342662137 -380.342733884 -380.342733884 Force two-norm initial, final = 0.283741 1.39549e-09 Force max component initial, final = 0.210554 9.27961e-10 Final line search alpha, max atom move = 1 9.27961e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7981 | 2.7981 | 2.7981 | 0.0 | 87.10 Neigh | 0.027726 | 0.027726 | 0.027726 | 0.0 | 0.86 Comm | 0.08114 | 0.08114 | 0.08114 | 0.0 | 2.53 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.0010822 | 0.0010822 | 0.0010822 | 0.0 | 0.03 Other | | 0.3042 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 450861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450861 -380.27897 -380.27897 40.030636 -289.36519 190.10529 219.35181 -380.27897 0 450900 -380.27915 -380.27915 6.6864041 31.625559 -10.666841 -0.8995061 -380.27915 0 451000 -380.27915 -380.27915 0.34097377 1.4792548 0.26105379 -0.71738728 -380.27915 0 451100 -380.27915 -380.27915 0.83380872 1.5877482 0.97034516 -0.056667226 -380.27915 0 451200 -380.27915 -380.27915 -0.080698779 -0.0090861156 0.16621757 -0.3992278 -380.27915 0 451300 -380.27915 -380.27915 -0.0085641651 0.023697404 0.029845936 -0.079235835 -380.27915 0 451400 -380.27915 -380.27915 0.010192025 0.026460142 -0.01712112 0.021237053 -380.27915 0 451500 -380.27915 -380.27915 -0.012327518 -0.010530778 -0.01339452 -0.013057256 -380.27915 0 451600 -380.27915 -380.27915 -0.00022901158 0.00086103982 0.0010008447 -0.0025489192 -380.27915 0 451700 -380.27915 -380.27915 -1.3873992e-06 -1.0433593e-06 -6.2701203e-07 -2.4918263e-06 -380.27915 0 451800 -380.27915 -380.27915 -4.2427961e-09 -7.4293357e-09 -7.2165385e-09 1.917486e-09 -380.27915 0 451878 -380.27915 -380.27915 -9.4667846e-09 -1.9018389e-08 -9.5228113e-09 1.4084603e-10 -380.27915 0 Loop time of 3.35963 on 1 procs for 1017 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.278970317 -380.279151756 -380.279151756 Force two-norm initial, final = 0.35959 1.87527e-11 Force max component initial, final = 0.252771 1.66177e-11 Final line search alpha, max atom move = 1 1.66177e-11 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9796 | 2.9796 | 2.9796 | 0.0 | 88.69 Neigh | 0.02854 | 0.02854 | 0.02854 | 0.0 | 0.85 Comm | 0.075197 | 0.075197 | 0.075197 | 0.0 | 2.24 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.0012398 | 0.0012398 | 0.0012398 | 0.0 | 0.04 Other | | 0.2748 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 451878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451878 -380.21577 -380.21577 35.278786 28.459803 -272.05303 349.42959 -380.21577 0 451900 -380.21618 -380.21618 0.44117702 -3.6495868 -2.0115789 6.9846967 -380.21618 0 452000 -380.21623 -380.21623 -0.43923505 0.87411112 -1.5100071 -0.68180915 -380.21623 0 452100 -380.21623 -380.21623 -0.75397145 -1.4340469 -0.64048392 -0.18738349 -380.21623 0 452200 -380.21623 -380.21623 -0.01713081 -0.45250406 -0.68139574 1.0825074 -380.21623 0 452300 -380.21623 -380.21623 -0.094433096 0.16640447 -0.024227512 -0.42547625 -380.21623 0 452400 -380.21623 -380.21623 -0.037193941 -0.070511657 -0.018210622 -0.022859545 -380.21623 0 452500 -380.21623 -380.21623 -0.019381677 -0.014852603 0.010507995 -0.053800422 -380.21623 0 452600 -380.21623 -380.21623 -0.048115361 -0.046616149 -0.049296801 -0.048433133 -380.21623 0 452694 -380.21623 -380.21623 -0.00020508698 -0.0002904251 -0.00027388585 -5.0949997e-05 -380.21623 0 Loop time of 2.1104 on 1 procs for 816 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 = -380.215772151 -380.216227988 -380.216227988 Force two-norm initial, final = 0.393303 3.83864e-07 Force max component initial, final = 0.305249 2.53707e-07 Final line search alpha, max atom move = 1 2.53707e-07 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8921 | 1.8921 | 1.8921 | 0.0 | 89.66 Neigh | 0.018034 | 0.018034 | 0.018034 | 0.0 | 0.85 Comm | 0.060123 | 0.060123 | 0.060123 | 0.0 | 2.85 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.04 Other | | 0.139 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 452694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452694 -380.1237 -380.1237 30.272149 -387.49977 121.01381 357.30242 -380.1237 0 452700 -380.12416 -380.12416 3.2914045 47.667535 -43.924672 6.1313508 -380.12416 0 452800 -380.12432 -380.12432 0.15259201 -0.69877172 -0.42611387 1.5826616 -380.12432 0 452900 -380.12432 -380.12432 1.9922353 3.0857144 1.7907145 1.1002768 -380.12432 0 453000 -380.12432 -380.12432 -0.64384296 -0.93216221 -0.70354243 -0.29582423 -380.12432 0 453100 -380.12432 -380.12432 0.037737432 0.04079008 -0.0061523782 0.078574595 -380.12432 0 453200 -380.12432 -380.12432 0.020670467 0.022151422 0.018960408 0.02089957 -380.12432 0 453284 -380.12432 -380.12432 0.004809789 0.010174176 0.016940809 -0.012685617 -380.12432 0 Loop time of 1.64971 on 1 procs for 590 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.123703668 -380.124316606 -380.124316606 Force two-norm initial, final = 0.479011 2.11191e-05 Force max component initial, final = 0.338517 1.47978e-05 Final line search alpha, max atom move = 1 1.47978e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4208 | 1.4208 | 1.4208 | 0.0 | 86.12 Neigh | 0.082566 | 0.082566 | 0.082566 | 0.0 | 5.00 Comm | 0.044839 | 0.044839 | 0.044839 | 0.0 | 2.72 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.04 Other | | 0.1007 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 453284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453284 -380.01924 -380.01924 7.116656 -460.87866 64.0055 418.22313 -380.01924 0 453300 -380.02014 -380.02014 -15.570605 -79.516516 88.022515 -55.217815 -380.02014 0 453400 -380.02024 -380.02024 0.45271867 -0.88722392 -0.20477093 2.4501509 -380.02024 0 453500 -380.02024 -380.02024 -1.4539666 -0.53518334 -1.3179627 -2.5087537 -380.02024 0 453600 -380.02024 -380.02024 0.022394731 -0.03955716 0.052302754 0.054438599 -380.02024 0 453700 -380.02024 -380.02024 -0.00012027558 -0.00061950593 -0.00045700689 0.00071568609 -380.02024 0 453800 -380.02024 -380.02024 -2.283525e-05 -2.7202766e-05 -1.6682485e-05 -2.46205e-05 -380.02024 0 453803 -380.02024 -380.02024 1.1061297e-06 1.386061e-06 -4.0486877e-07 2.337197e-06 -380.02024 0 Loop time of 1.92114 on 1 procs for 519 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 = -380.019237782 -380.020241406 -380.020241406 Force two-norm initial, final = 0.556748 1.73345e-08 Force max component initial, final = 0.402632 4.12539e-09 Final line search alpha, max atom move = 1 4.12539e-09 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6702 | 1.6702 | 1.6702 | 0.0 | 86.94 Neigh | 0.060382 | 0.060382 | 0.060382 | 0.0 | 3.14 Comm | 0.05432 | 0.05432 | 0.05432 | 0.0 | 2.83 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.04 Other | | 0.1353 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 453803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453803 -379.91157 -379.91157 24.630819 -382.13258 14.092494 441.93254 -379.91157 0 453900 -379.91284 -379.91284 2.6091715 3.9449797 -0.96472166 4.8472564 -379.91284 0 454000 -379.91284 -379.91284 0.10676048 -0.46788725 0.34134857 0.44682014 -379.91284 0 454100 -379.91284 -379.91284 -0.0023991151 0.0175937 -0.0035166279 -0.021274417 -379.91284 0 454200 -379.91284 -379.91284 -5.219493e-05 -2.7079358e-05 -6.4381163e-05 -6.5124269e-05 -379.91284 0 454262 -379.91284 -379.91284 -5.1134483e-07 -3.3631822e-07 -7.1176563e-07 -4.8595062e-07 -379.91284 0 Loop time of 1.39276 on 1 procs for 459 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 = -379.911566146 -379.912837962 -379.912837962 Force two-norm initial, final = 0.524946 2.27108e-09 Force max component initial, final = 0.38609 6.21821e-10 Final line search alpha, max atom move = 1 6.21821e-10 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.22 | 1.22 | 1.22 | 0.0 | 87.60 Neigh | 0.047424 | 0.047424 | 0.047424 | 0.0 | 3.41 Comm | 0.037253 | 0.037253 | 0.037253 | 0.0 | 2.67 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.04 Other | | 0.08738 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 454262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454262 -379.81148 -379.81148 70.86591 -231.2023 -0.39800429 444.19804 -379.81148 0 454300 -379.8128 -379.8128 0.43389144 1.6571188 3.6644709 -4.0199154 -379.8128 0 454400 -379.81284 -379.81284 0.12580051 0.024035452 -0.076208809 0.42957489 -379.81284 0 454500 -379.81284 -379.81284 0.052321627 0.014532111 0.069548735 0.072884034 -379.81284 0 454600 -379.81284 -379.81284 0.0042590167 0.0052610543 0.0017818519 0.0057341439 -379.81284 0 454700 -379.81284 -379.81284 -2.0878923e-06 -1.4528367e-06 -2.1704116e-06 -2.6404286e-06 -379.81284 0 454800 -379.81284 -379.81284 1.9372896e-09 7.6186603e-09 -1.9506027e-10 -1.6117313e-09 -379.81284 0 454878 -379.81284 -379.81284 2.532062e-10 3.5771093e-09 1.2627299e-09 -4.0802206e-09 -379.81284 0 Loop time of 2.02376 on 1 procs for 616 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 = -379.811478523 -379.812842777 -379.812842777 Force two-norm initial, final = 0.455268 5.44564e-12 Force max component initial, final = 0.38809 3.56444e-12 Final line search alpha, max atom move = 1 3.56444e-12 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6954 | 1.6954 | 1.6954 | 0.0 | 83.77 Neigh | 0.065616 | 0.065616 | 0.065616 | 0.0 | 3.24 Comm | 0.092031 | 0.092031 | 0.092031 | 0.0 | 4.55 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.03 Other | | 0.1698 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 454878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454878 -379.72753 -379.72753 80.511197 -170.6013 9.8977434 402.23715 -379.72753 0 454900 -379.72855 -379.72855 1.1586274 -5.4483484 3.7174455 5.2067852 -379.72855 0 455000 -379.72864 -379.72864 -1.5302545 0.24493082 -2.7424355 -2.0932588 -379.72864 0 455100 -379.72864 -379.72864 -0.63385202 -0.63081276 -1.115408 -0.15533531 -379.72864 0 455197 -379.72864 -379.72864 0.013872993 0.0038352668 0.0086861273 0.029097585 -379.72864 0 Loop time of 0.771591 on 1 procs for 319 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 = -379.727531088 -379.728641609 -379.728641609 Force two-norm initial, final = 0.397502 2.9487e-05 Force max component initial, final = 0.351466 2.54228e-05 Final line search alpha, max atom move = 1 2.54228e-05 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64965 | 0.64965 | 0.64965 | 0.0 | 84.20 Neigh | 0.029869 | 0.029869 | 0.029869 | 0.0 | 3.87 Comm | 0.013966 | 0.013966 | 0.013966 | 0.0 | 1.81 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.04 Other | | 0.0777 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 455197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455197 -379.66269 -379.66269 10.673218 -291.21297 20.982324 302.2503 -379.66269 0 455200 -379.66277 -379.66277 -61.920811 18.06214 -216.74789 12.923317 -379.66277 0 455300 -379.66326 -379.66326 -11.300444 -7.0600853 -15.180421 -11.660827 -379.66326 0 455400 -379.66327 -379.66327 1.252768 0.7324243 1.0791772 1.9467026 -379.66327 0 455500 -379.66327 -379.66327 0.036847576 0.027630106 0.03890075 0.044011874 -379.66327 0 455565 -379.66327 -379.66327 -0.012032149 -0.013614064 -0.012671162 -0.0098112194 -379.66327 0 Loop time of 1.38746 on 1 procs for 368 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 = -379.662694932 -379.66326914 -379.66326914 Force two-norm initial, final = 0.374644 1.86286e-05 Force max component initial, final = 0.264131 1.18997e-05 Final line search alpha, max atom move = 1 1.18997e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1648 | 1.1648 | 1.1648 | 0.0 | 83.95 Neigh | 0.14842 | 0.14842 | 0.14842 | 0.0 | 10.70 Comm | 0.017148 | 0.017148 | 0.017148 | 0.0 | 1.24 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.03 Other | | 0.05655 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455565 -379.61737 -379.61737 -10.931025 -287.52191 26.74914 227.97969 -379.61737 0 455600 -379.61761 -379.61761 -12.177378 -13.785713 15.116813 -37.863235 -379.61761 0 455700 -379.61764 -379.61764 0.3132953 0.58006472 0.058360002 0.30146117 -379.61764 0 455800 -379.61764 -379.61764 0.02002202 0.017213341 0.025966161 0.016886559 -379.61764 0 455900 -379.61764 -379.61764 0.0047506627 0.010228068 -0.0011476152 0.0051715349 -379.61764 0 456000 -379.61764 -379.61764 -6.9399806e-07 -4.4251744e-05 4.3834655e-05 -1.6649049e-06 -379.61764 0 456100 -379.61764 -379.61764 -6.3047149e-08 -6.9429083e-08 -7.0568174e-08 -4.9144191e-08 -379.61764 0 456192 -379.61764 -379.61764 -2.1546023e-09 -6.4356426e-09 1.1121018e-10 -1.3937446e-10 -379.61764 0 Loop time of 1.37162 on 1 procs for 627 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 = -379.617374445 -379.617636265 -379.617636265 Force two-norm initial, final = 0.324455 6.6031e-12 Force max component initial, final = 0.251275 5.62541e-12 Final line search alpha, max atom move = 1 5.62541e-12 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.241 | 1.241 | 1.241 | 0.0 | 90.48 Neigh | 0.020393 | 0.020393 | 0.020393 | 0.0 | 1.49 Comm | 0.024383 | 0.024383 | 0.024383 | 0.0 | 1.78 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.05 Other | | 0.08497 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 456192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456192 -379.59439 -379.59439 29.205986 -120.97885 23.145243 185.45157 -379.59439 0 456200 -379.59446 -379.59446 -0.39636582 -5.4436782 -4.7043818 8.9589626 -379.59446 0 456300 -379.59451 -379.59451 0.40285706 0.42907849 0.39835913 0.38113355 -379.59451 0 456400 -379.59451 -379.59451 0.012819795 0.052042524 -0.010976986 -0.002606154 -379.59451 0 456500 -379.59451 -379.59451 0.0062104444 0.026247445 0.005166822 -0.012782934 -379.59451 0 456600 -379.59451 -379.59451 0.00038098469 -6.8392666e-05 0.00047413799 0.00073720874 -379.59451 0 456680 -379.59451 -379.59451 1.8763091e-07 1.664626e-07 5.7191947e-07 -1.7548933e-07 -379.59451 0 Loop time of 1.22548 on 1 procs for 488 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 = -379.594393369 -379.594507798 -379.594507798 Force two-norm initial, final = 0.196041 6.90674e-10 Force max component initial, final = 0.162077 4.99852e-10 Final line search alpha, max atom move = 1 4.99852e-10 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1165 | 1.1165 | 1.1165 | 0.0 | 91.11 Neigh | 0.014802 | 0.014802 | 0.014802 | 0.0 | 1.21 Comm | 0.018777 | 0.018777 | 0.018777 | 0.0 | 1.53 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.04 Other | | 0.07473 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5782 ave 5782 max 5782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 456680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456680 -379.59605 -379.59605 75.923963 80.344362 13.388154 134.03937 -379.59605 0 456700 -379.59608 -379.59608 8.6879217 -14.795558 23.289074 17.57025 -379.59608 0 456800 -379.59608 -379.59608 -0.37085705 -0.75156223 -0.078893674 -0.28211524 -379.59608 0 456900 -379.59608 -379.59608 0.041959874 -0.023960219 0.072624 0.077215841 -379.59608 0 457000 -379.59608 -379.59608 0.0049670603 0.0067171799 0.0035024493 0.0046815518 -379.59608 0 457083 -379.59608 -379.59608 -3.2086959e-05 -3.6698023e-05 -0.00014941693 8.985408e-05 -379.59608 0 Loop time of 0.963091 on 1 procs for 403 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 = -379.596045475 -379.596084599 -379.596084599 Force two-norm initial, final = 0.13779 1.60384e-07 Force max component initial, final = 0.117151 1.30603e-07 Final line search alpha, max atom move = 1 1.30603e-07 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84555 | 0.84555 | 0.84555 | 0.0 | 87.80 Neigh | 0.025477 | 0.025477 | 0.025477 | 0.0 | 2.65 Comm | 0.032157 | 0.032157 | 0.032157 | 0.0 | 3.34 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.01 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.05 Other | | 0.05938 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457083 -379.62239 -379.62239 95.203944 234.20076 10.00748 41.403596 -379.62239 0 457100 -379.62245 -379.62245 3.2745182 4.050325 2.1533533 3.6198762 -379.62245 0 457200 -379.62245 -379.62245 -0.7799884 -0.74524014 0.44299249 -2.0377176 -379.62245 0 457300 -379.62245 -379.62245 0.0059412877 -0.018209732 0.031498022 0.0045355739 -379.62245 0 457400 -379.62245 -379.62245 0.036982238 0.031385643 0.032033305 0.047527768 -379.62245 0 457500 -379.62245 -379.62245 6.5465145e-06 -0.00010995626 -0.0001580753 0.00028767111 -379.62245 0 457600 -379.62245 -379.62245 7.7769105e-09 3.0246527e-08 3.1292353e-08 -3.8208148e-08 -379.62245 0 457668 -379.62245 -379.62245 -2.573018e-08 -4.3157929e-08 -1.8271653e-08 -1.5760957e-08 -379.62245 0 Loop time of 1.14526 on 1 procs for 585 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 = -379.622389723 -379.622451498 -379.622451498 Force two-norm initial, final = 0.210014 4.40491e-11 Force max component initial, final = 0.204705 3.77199e-11 Final line search alpha, max atom move = 1 3.77199e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.044 | 1.044 | 1.044 | 0.0 | 91.16 Neigh | 0.0079188 | 0.0079188 | 0.0079188 | 0.0 | 0.69 Comm | 0.021719 | 0.021719 | 0.021719 | 0.0 | 1.90 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.06 Other | | 0.07079 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457668 -379.67237 -379.67237 38.203325 226.23468 12.60659 -124.23129 -379.67237 0 457700 -379.67273 -379.67273 12.249478 11.242471 11.420516 14.085446 -379.67273 0 457800 -379.67277 -379.67277 4.4619072 -0.16303002 5.633512 7.9152395 -379.67277 0 457900 -379.67277 -379.67277 1.0610036 4.3079589 4.8642983 -5.9892465 -379.67277 0 458000 -379.67277 -379.67277 0.049144138 0.0062617778 -0.031341268 0.17251191 -379.67277 0 458100 -379.67277 -379.67277 0.012518251 0.014858859 0.01616948 0.0065264141 -379.67277 0 458200 -379.67277 -379.67277 0.0086259481 0.028674304 -0.014050838 0.011254378 -379.67277 0 458300 -379.67277 -379.67277 0.0014260161 0.0010495724 0.0038909448 -0.0006624688 -379.67277 0 458301 -379.67277 -379.67277 -0.003045251 -0.0031849142 -0.00024692902 -0.0057039098 -379.67277 0 Loop time of 1.44152 on 1 procs for 633 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 = -379.67237265 -379.672769753 -379.672769753 Force two-norm initial, final = 0.234453 5.7495e-06 Force max component initial, final = 0.197751 4.98618e-06 Final line search alpha, max atom move = 1 4.98618e-06 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2786 | 1.2786 | 1.2786 | 0.0 | 88.70 Neigh | 0.045799 | 0.045799 | 0.045799 | 0.0 | 3.18 Comm | 0.039376 | 0.039376 | 0.039376 | 0.0 | 2.73 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.05 Other | | 0.07685 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 458301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458301 -379.74657 -379.74657 -75.807131 93.015072 13.588499 -334.02496 -379.74657 0 458400 -379.74781 -379.74781 14.306306 -3.6527783 11.224565 35.347133 -379.74781 0 458500 -379.74785 -379.74785 -2.9844123 -3.8273947 -3.515383 -1.6104592 -379.74785 0 458600 -379.74785 -379.74785 6.6411258 7.2923336 7.5176975 5.1133461 -379.74785 0 458700 -379.74785 -379.74785 -1.074136 -1.7561228 -0.13165405 -1.3346311 -379.74785 0 458800 -379.74785 -379.74785 -0.022308468 -0.038450837 -0.010876458 -0.017598109 -379.74785 0 458900 -379.74785 -379.74785 -0.00061323286 -0.0013074533 -0.00017143375 -0.00036081149 -379.74785 0 459000 -379.74785 -379.74785 -1.4470857e-05 -7.6949484e-06 -1.2936199e-05 -2.2781425e-05 -379.74785 0 459100 -379.74785 -379.74785 -4.4123391e-08 -1.1467225e-07 5.2637217e-08 -7.0335144e-08 -379.74785 0 459200 -379.74785 -379.74785 -3.1222007e-09 1.6366528e-09 -5.2701076e-09 -5.7331473e-09 -379.74785 0 459212 -379.74785 -379.74785 1.6535332e-09 4.0764983e-09 -5.2248571e-09 6.1089584e-09 -379.74785 0 Loop time of 1.94715 on 1 procs for 911 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 = -379.746566623 -379.747851104 -379.747851104 Force two-norm initial, final = 0.321254 8.55569e-12 Force max component initial, final = 0.291954 5.33985e-12 Final line search alpha, max atom move = 1 5.33985e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6413 | 1.6413 | 1.6413 | 0.0 | 84.29 Neigh | 0.15178 | 0.15178 | 0.15178 | 0.0 | 7.79 Comm | 0.044092 | 0.044092 | 0.044092 | 0.0 | 2.26 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.0010133 | 0.0010133 | 0.0010133 | 0.0 | 0.05 Other | | 0.1088 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 Neighbor list builds = 219 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459212 -379.84401 -379.84401 -95.071126 158.53109 8.4351752 -452.17964 -379.84401 0 459300 -379.8458 -379.8458 -19.15335 -42.276974 0.83213113 -16.015208 -379.8458 0 459400 -379.84585 -379.84585 -0.10281557 1.1111942 -1.7289408 0.30929993 -379.84585 0 459500 -379.84585 -379.84585 0.9253748 0.38810498 2.1896332 0.19838622 -379.84585 0 459600 -379.84586 -379.84586 -0.057052806 -0.44968305 0.34167228 -0.06314765 -379.84586 0 459700 -379.84586 -379.84586 -0.022650801 -0.0096357608 -0.021267059 -0.037049584 -379.84586 0 459797 -379.84586 -379.84586 0.00092991269 0.0013360852 0.00041707806 0.0010365748 -379.84586 0 Loop time of 2.12167 on 1 procs for 585 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 = -379.844012003 -379.845855565 -379.845855565 Force two-norm initial, final = 0.437856 1.80575e-06 Force max component initial, final = 0.395146 1.16719e-06 Final line search alpha, max atom move = 1 1.16719e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7609 | 1.7609 | 1.7609 | 0.0 | 83.00 Neigh | 0.16574 | 0.16574 | 0.16574 | 0.0 | 7.81 Comm | 0.051515 | 0.051515 | 0.051515 | 0.0 | 2.43 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.03 Other | | 0.1427 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 Neighbor list builds = 119 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 : 459797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459797 -379.95631 -379.95631 -38.646742 356.53385 -16.791468 -455.68261 -379.95631 0 459800 -379.9565 -379.9565 -15.193841 -258.19214 326.38273 -113.77211 -379.9565 0 459900 -379.95795 -379.95795 1.4012847 -0.55820603 4.30913 0.45293019 -379.95795 0 460000 -379.95795 -379.95795 -0.18379245 -4.4750632 -1.5977941 5.52148 -379.95795 0 460100 -379.95795 -379.95795 -0.28358635 -0.054221536 -0.41978501 -0.37675249 -379.95795 0 460200 -379.95795 -379.95795 -0.0058312373 -0.0066924159 -0.0084927398 -0.0023085562 -379.95795 0 460300 -379.95795 -379.95795 -2.7866921e-06 -1.6318835e-07 -4.195987e-07 -7.7772891e-06 -379.95795 0 460325 -379.95795 -379.95795 2.5966971e-06 2.7856891e-06 2.3582816e-06 2.6461206e-06 -379.95795 0 Loop time of 1.29983 on 1 procs for 528 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.956309411 -379.957952289 -379.957952289 Force two-norm initial, final = 0.520927 4.63364e-09 Force max component initial, final = 0.398119 2.43284e-09 Final line search alpha, max atom move = 1 2.43284e-09 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1257 | 1.1257 | 1.1257 | 0.0 | 86.60 Neigh | 0.052041 | 0.052041 | 0.052041 | 0.0 | 4.00 Comm | 0.022619 | 0.022619 | 0.022619 | 0.0 | 1.74 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.04 Other | | 0.09879 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 460325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460325 -380.0704 -380.0704 19.121385 495.25312 -58.02142 -379.86754 -380.0704 0 460400 -380.07145 -380.07145 6.6621139 13.462337 14.635814 -8.1118097 -380.07145 0 460500 -380.07148 -380.07148 -0.40257675 2.5044272 0.27583972 -3.9879972 -380.07148 0 460600 -380.07148 -380.07148 3.6937257 6.3595323 3.7031336 1.0185112 -380.07148 0 460700 -380.07148 -380.07148 0.74463288 0.77277576 0.56428897 0.89683391 -380.07148 0 460800 -380.07148 -380.07148 -0.10821942 -0.096683264 -0.12146516 -0.10650985 -380.07148 0 460900 -380.07148 -380.07148 0.11770903 0.18536799 0.15418681 0.013572295 -380.07148 0 461000 -380.07148 -380.07148 0.070954175 0.014242351 0.057003448 0.14161672 -380.07148 0 461021 -380.07148 -380.07148 0.02063205 0.0013184377 0.016004097 0.044573614 -380.07148 0 Loop time of 2.25796 on 1 procs for 696 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 = -380.070399596 -380.071484778 -380.071484778 Force two-norm initial, final = 0.557447 4.39028e-05 Force max component initial, final = 0.432633 3.8946e-05 Final line search alpha, max atom move = 1 3.8946e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8318 | 1.8318 | 1.8318 | 0.0 | 81.13 Neigh | 0.21352 | 0.21352 | 0.21352 | 0.0 | 9.46 Comm | 0.061805 | 0.061805 | 0.061805 | 0.0 | 2.74 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.04 Other | | 0.1498 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 Neighbor list builds = 167 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461021 -380.17484 -380.17484 35.638188 462.71442 -98.760055 -257.0398 -380.17484 0 461100 -380.17535 -380.17535 -1.384244 -0.12117159 -2.210555 -1.8210052 -380.17535 0 461200 -380.17535 -380.17535 0.45662349 -0.98221461 -0.13409915 2.4861842 -380.17535 0 461300 -380.17535 -380.17535 0.43388257 0.30445481 0.21140116 0.78579175 -380.17535 0 461400 -380.17535 -380.17535 -0.3432051 -0.60191995 -0.38530711 -0.042388237 -380.17535 0 461500 -380.17535 -380.17535 0.003088931 0.012525097 0.019557826 -0.02281613 -380.17535 0 461600 -380.17535 -380.17535 -0.00034227575 -0.0004661181 -0.00037229879 -0.00018841035 -380.17535 0 461700 -380.17535 -380.17535 4.4375507e-05 4.3858545e-05 3.2757986e-05 5.6509991e-05 -380.17535 0 461800 -380.17535 -380.17535 2.7671093e-08 1.9402042e-08 2.7261255e-08 3.6349982e-08 -380.17535 0 461879 -380.17535 -380.17535 -4.0220628e-09 -3.0868324e-09 -1.3897033e-08 4.9176773e-09 -380.17535 0 Loop time of 2.7022 on 1 procs for 858 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 = -380.174840857 -380.175350844 -380.175350844 Force two-norm initial, final = 0.475771 1.47056e-11 Force max component initial, final = 0.404189 1.21412e-11 Final line search alpha, max atom move = 1 1.21412e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4248 | 2.4248 | 2.4248 | 0.0 | 89.73 Neigh | 0.055907 | 0.055907 | 0.055907 | 0.0 | 2.07 Comm | 0.036217 | 0.036217 | 0.036217 | 0.0 | 1.34 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.0010586 | 0.0010586 | 0.0010586 | 0.0 | 0.04 Other | | 0.1841 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 36 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461879 -380.26259 -380.26259 46.576178 384.25834 -104.62284 -139.90697 -380.26259 0 461900 -380.26274 -380.26274 5.532414 -7.7240888 6.8074396 17.513891 -380.26274 0 462000 -380.26276 -380.26276 -5.9107808 -0.84754742 -6.3057195 -10.579075 -380.26276 0 462100 -380.26276 -380.26276 -0.042237735 0.47935001 0.059628292 -0.66569151 -380.26276 0 462200 -380.26276 -380.26276 -0.12057199 -0.20870787 -0.093851205 -0.059156903 -380.26276 0 462300 -380.26276 -380.26276 -0.00026778586 -0.00031780057 -0.00013345728 -0.00035209972 -380.26276 0 462400 -380.26276 -380.26276 -1.6490883e-06 -2.0864261e-06 -1.0756216e-06 -1.7852172e-06 -380.26276 0 462500 -380.26276 -380.26276 -1.1457294e-09 -2.2151843e-09 -4.1207914e-09 2.8987875e-09 -380.26276 0 462580 -380.26276 -380.26276 -2.6260321e-09 3.4341833e-09 -7.8091307e-09 -3.5031488e-09 -380.26276 0 Loop time of 1.82017 on 1 procs for 701 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 = -380.262587758 -380.262760079 -380.262760079 Force two-norm initial, final = 0.370584 8.75873e-12 Force max component initial, final = 0.335654 6.8225e-12 Final line search alpha, max atom move = 1 6.8225e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.561 | 1.561 | 1.561 | 0.0 | 85.76 Neigh | 0.1025 | 0.1025 | 0.1025 | 0.0 | 5.63 Comm | 0.041046 | 0.041046 | 0.041046 | 0.0 | 2.26 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.04 Other | | 0.1147 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462580 -380.33085 -380.33085 45.924324 316.51578 -71.17091 -107.5719 -380.33085 0 462600 -380.33092 -380.33092 2.5946773 15.551984 -13.97864 6.2106878 -380.33092 0 462700 -380.33093 -380.33093 1.4639998 1.5523031 1.5344329 1.3052633 -380.33093 0 462800 -380.33093 -380.33093 0.097435459 0.10938003 -0.017623215 0.20054957 -380.33093 0 462900 -380.33093 -380.33093 -0.0067800407 -0.0031390912 -0.016837792 -0.00036323873 -380.33093 0 463000 -380.33093 -380.33093 -2.2148358e-05 0.0014812147 -0.0020075221 0.00045986236 -380.33093 0 463100 -380.33093 -380.33093 -2.4519813e-06 2.8782383e-06 4.4333908e-05 -5.456809e-05 -380.33093 0 463200 -380.33093 -380.33093 7.942094e-08 8.6390631e-08 7.6252264e-08 7.5619926e-08 -380.33093 0 463300 -380.33093 -380.33093 4.0160017e-09 4.1107896e-09 3.6698549e-09 4.2673606e-09 -380.33093 0 463352 -380.33093 -380.33093 1.5201526e-09 3.340573e-09 1.2009032e-09 1.8981717e-11 -380.33093 0 Loop time of 1.94951 on 1 procs for 772 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 = -380.330845988 -380.330927732 -380.330927732 Force two-norm initial, final = 0.299151 3.64833e-12 Force max component initial, final = 0.276485 2.9175e-12 Final line search alpha, max atom move = 1 2.9175e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.776 | 1.776 | 1.776 | 0.0 | 91.10 Neigh | 0.014319 | 0.014319 | 0.014319 | 0.0 | 0.73 Comm | 0.034162 | 0.034162 | 0.034162 | 0.0 | 1.75 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.05 Other | | 0.124 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 463352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463352 -380.37992 -380.37992 22.722706 220.57623 -22.039851 -130.36826 -380.37992 0 463400 -380.37999 -380.37999 -0.7087628 -2.3034511 -2.6003645 2.7775272 -380.37999 0 463500 -380.37999 -380.37999 0.095323323 0.087409066 0.061181985 0.13737892 -380.37999 0 463600 -380.37999 -380.37999 0.08773204 0.14115619 0.064697353 0.057342573 -380.37999 0 463700 -380.37999 -380.37999 2.5693859e-05 0.00019657824 6.0345849e-05 -0.00017984251 -380.37999 0 463800 -380.37999 -380.37999 3.9809685e-08 1.0172938e-07 -1.1748252e-08 2.9447925e-08 -380.37999 0 463900 -380.37999 -380.37999 2.2950936e-09 5.057278e-08 2.6747185e-08 -7.0434684e-08 -380.37999 0 463937 -380.37999 -380.37999 5.4793014e-09 1.6885776e-09 8.8249182e-09 5.9244083e-09 -380.37999 0 Loop time of 1.42121 on 1 procs for 585 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 = -380.379923263 -380.379994639 -380.379994639 Force two-norm initial, final = 0.225249 1.1934e-11 Force max component initial, final = 0.192683 7.70939e-12 Final line search alpha, max atom move = 1 7.70939e-12 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2735 | 1.2735 | 1.2735 | 0.0 | 89.60 Neigh | 0.012662 | 0.012662 | 0.012662 | 0.0 | 0.89 Comm | 0.040387 | 0.040387 | 0.040387 | 0.0 | 2.84 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.05 Other | | 0.09383 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 463937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463937 -380.41063 -380.41063 -1.6920267 98.028581 32.656566 -135.76123 -380.41063 0 464000 -380.4107 -380.4107 -0.50883695 -3.4754975 -0.94632931 2.895316 -380.4107 0 464100 -380.4107 -380.4107 0.042858966 0.35501239 0.90000603 -1.1264415 -380.4107 0 464200 -380.4107 -380.4107 -0.73033419 -0.74692617 -0.72545424 -0.71862217 -380.4107 0 464300 -380.4107 -380.4107 -0.0163015 0.0063748261 -0.11350749 0.058228167 -380.4107 0 464400 -380.4107 -380.4107 -0.0018958052 0.0062176174 -0.0045580586 -0.0073469744 -380.4107 0 464500 -380.4107 -380.4107 -3.1870366e-05 -0.00010915812 0.0001003552 -8.6808177e-05 -380.4107 0 464600 -380.4107 -380.4107 -3.8400205e-07 8.5659507e-07 -8.9118395e-07 -1.1174173e-06 -380.4107 0 464700 -380.4107 -380.4107 -4.9333664e-09 -1.1844676e-08 3.2047972e-09 -6.1602206e-09 -380.4107 0 464800 -380.4107 -380.4107 1.949059e-08 1.3660726e-08 2.7757141e-08 1.7053902e-08 -380.4107 0 464852 -380.4107 -380.4107 -1.0432626e-08 -1.0246279e-08 -5.1176567e-09 -1.5933943e-08 -380.4107 0 Loop time of 3.08644 on 1 procs for 915 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 = -380.410633505 -380.410697826 -380.410697826 Force two-norm initial, final = 0.150006 1.90523e-11 Force max component initial, final = 0.118593 1.39201e-11 Final line search alpha, max atom move = 1 1.39201e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7846 | 2.7846 | 2.7846 | 0.0 | 90.22 Neigh | 0.046059 | 0.046059 | 0.046059 | 0.0 | 1.49 Comm | 0.063264 | 0.063264 | 0.063264 | 0.0 | 2.05 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.0011451 | 0.0011451 | 0.0011451 | 0.0 | 0.04 Other | | 0.1912 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464852 -380.42302 -380.42302 -8.4458825 -20.983714 91.518272 -95.872205 -380.42302 0 464900 -380.42305 -380.42305 -7.164631 -9.1756198 -6.3332554 -5.9850178 -380.42305 0 465000 -380.42306 -380.42306 -0.17505558 -0.05937845 -0.23589622 -0.22989206 -380.42306 0 465100 -380.42306 -380.42306 -0.099462544 -0.17112009 -0.055525141 -0.071742402 -380.42306 0 465200 -380.42306 -380.42306 -0.0017639007 -0.00045098446 -0.00273138 -0.0021093376 -380.42306 0 465300 -380.42306 -380.42306 -3.0093577e-06 -3.5250694e-06 -3.7229871e-06 -1.7800166e-06 -380.42306 0 465400 -380.42306 -380.42306 -4.6540068e-08 -4.9148865e-08 -6.7566849e-08 -2.2904491e-08 -380.42306 0 465453 -380.42306 -380.42306 -3.7249524e-09 3.2194782e-09 -4.3782142e-09 -1.0016121e-08 -380.42306 0 Loop time of 1.89863 on 1 procs for 601 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.423018069 -380.423055954 -380.423055954 Force two-norm initial, final = 0.118034 1.11457e-11 Force max component initial, final = 0.083747 8.74979e-12 Final line search alpha, max atom move = 1 8.74979e-12 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.639 | 1.639 | 1.639 | 0.0 | 86.32 Neigh | 0.035308 | 0.035308 | 0.035308 | 0.0 | 1.86 Comm | 0.042718 | 0.042718 | 0.042718 | 0.0 | 2.25 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.04 Other | | 0.1807 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 465453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465453 -380.41647 -380.41647 -4.1001013 -133.75504 149.4328 -27.978061 -380.41647 0 465500 -380.41649 -380.41649 0.20357914 0.78122611 1.6010875 -1.7715762 -380.41649 0 465600 -380.4165 -380.4165 -1.0783099 0.34474475 0.90288457 -4.4825589 -380.4165 0 465700 -380.4165 -380.4165 0.038402702 0.051270722 0.035963829 0.027973554 -380.4165 0 465800 -380.4165 -380.4165 -0.0019895732 -0.0013999056 -0.0074450268 0.0028762127 -380.4165 0 465900 -380.4165 -380.4165 7.4898914e-07 1.0657836e-06 2.7506967e-08 1.1536768e-06 -380.4165 0 466000 -380.4165 -380.4165 -8.1558776e-09 -7.8756267e-09 -7.1235876e-09 -9.4684186e-09 -380.4165 0 466033 -380.4165 -380.4165 7.6801052e-10 2.1827391e-09 -2.344717e-09 2.4660095e-09 -380.4165 0 Loop time of 1.69975 on 1 procs for 580 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 = -380.416472617 -380.416495678 -380.416495678 Force two-norm initial, final = 0.177071 5.00342e-12 Force max component initial, final = 0.130531 2.15411e-12 Final line search alpha, max atom move = 1 2.15411e-12 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5028 | 1.5028 | 1.5028 | 0.0 | 88.41 Neigh | 0.0059655 | 0.0059655 | 0.0059655 | 0.0 | 0.35 Comm | 0.037524 | 0.037524 | 0.037524 | 0.0 | 2.21 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.04 Other | | 0.1527 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 466033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466033 -380.38989 -380.38989 10.562639 -217.86481 194.04592 55.506799 -380.38989 0 466100 -380.38993 -380.38993 2.5278582 1.6935637 2.3848483 3.5051626 -380.38993 0 466200 -380.38993 -380.38993 0.038980905 0.05270557 -0.025656355 0.089893499 -380.38993 0 466300 -380.38993 -380.38993 0.040528021 -0.013171019 0.18847626 -0.05372118 -380.38993 0 466400 -380.38993 -380.38993 0.051860753 0.037893237 0.089033431 0.028655592 -380.38993 0 466500 -380.38993 -380.38993 0.11098957 0.10022697 0.093432085 0.13930965 -380.38993 0 466600 -380.38993 -380.38993 0.026753787 0.042286744 0.018187141 0.019787477 -380.38993 0 466700 -380.38993 -380.38993 -0.0013340477 0.049165197 -0.037564729 -0.015602611 -380.38993 0 466800 -380.38993 -380.38993 0.0029925413 0.0042513529 0.0030393727 0.0016868985 -380.38993 0 466900 -380.38993 -380.38993 1.0319151e-05 1.0184023e-05 8.9865451e-06 1.1786884e-05 -380.38993 0 467000 -380.38993 -380.38993 4.4235525e-08 7.930983e-08 8.3252147e-08 -2.9855404e-08 -380.38993 0 467017 -380.38993 -380.38993 -7.2176017e-07 -6.0365765e-07 -7.7736902e-07 -7.8425384e-07 -380.38993 0 Loop time of 3.66745 on 1 procs for 984 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 = -380.389885764 -380.389926395 -380.389926395 Force two-norm initial, final = 0.259521 1.10331e-09 Force max component initial, final = 0.190306 6.85035e-10 Final line search alpha, max atom move = 1 6.85035e-10 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3226 | 3.3226 | 3.3226 | 0.0 | 90.60 Neigh | 0.0092232 | 0.0092232 | 0.0092232 | 0.0 | 0.25 Comm | 0.05535 | 0.05535 | 0.05535 | 0.0 | 1.51 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.01 Modify | 0.0012584 | 0.0012584 | 0.0012584 | 0.0 | 0.03 Other | | 0.2787 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 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 : 467017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467017 -380.34203 -380.34203 31.746346 -268.57213 214.39288 149.41829 -380.34203 0 467100 -380.34213 -380.34213 0.56146844 -2.4600505 5.7549999 -1.6105441 -380.34213 0 467200 -380.34213 -380.34213 -1.4109855 -1.6892491 -0.81883641 -1.7248711 -380.34213 0 467300 -380.34213 -380.34213 0.58807718 0.72390578 0.36811121 0.67221454 -380.34213 0 467400 -380.34213 -380.34213 -0.75246519 -0.26308794 -1.1257591 -0.86854857 -380.34213 0 467500 -380.34213 -380.34213 -0.015346042 -0.023934027 0.008130922 -0.03023502 -380.34213 0 467600 -380.34213 -380.34213 -0.0059131267 -0.017995616 0.012687711 -0.012431475 -380.34213 0 467700 -380.34213 -380.34213 -0.0037136251 -0.0018599824 -0.006081634 -0.0031992591 -380.34213 0 467800 -380.34213 -380.34213 -7.0297287e-05 -0.00057021403 0.00041139651 -5.2074338e-05 -380.34213 0 467900 -380.34213 -380.34213 -1.0633198e-06 -9.0012628e-07 -1.1266385e-06 -1.1631947e-06 -380.34213 0 468000 -380.34213 -380.34213 -4.7686757e-08 -1.3939517e-07 9.8825304e-08 -1.024904e-07 -380.34213 0 468070 -380.34213 -380.34213 -8.0751982e-09 -1.5646577e-08 -3.0496123e-09 -5.5294048e-09 -380.34213 0 Loop time of 3.71123 on 1 procs for 1053 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 = -380.342031976 -380.342128263 -380.342128263 Force two-norm initial, final = 0.327835 1.53023e-11 Force max component initial, final = 0.234601 1.36708e-11 Final line search alpha, max atom move = 1 1.36708e-11 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3916 | 3.3916 | 3.3916 | 0.0 | 91.39 Neigh | 0.030445 | 0.030445 | 0.030445 | 0.0 | 0.82 Comm | 0.079765 | 0.079765 | 0.079765 | 0.0 | 2.15 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.0012021 | 0.0012021 | 0.0012021 | 0.0 | 0.03 Other | | 0.208 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 468070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468070 -380.27327 -380.27327 35.296105 -331.8421 188.71663 249.01378 -380.27327 0 468100 -380.27349 -380.27349 6.6386431 -12.26313 24.789391 7.3896684 -380.27349 0 468200 -380.2735 -380.2735 0.26572277 0.00085605238 0.31456605 0.4817462 -380.2735 0 468300 -380.2735 -380.2735 0.031695105 0.087525103 0.027813288 -0.020253077 -380.2735 0 468400 -380.2735 -380.2735 0.022592898 0.022446164 0.060128173 -0.014795644 -380.2735 0 468500 -380.2735 -380.2735 -1.2372906e-05 -0.00011222996 4.4753151e-05 3.0358091e-05 -380.2735 0 468563 -380.2735 -380.2735 5.6296441e-07 3.1788369e-06 1.8550543e-06 -3.344998e-06 -380.2735 0 Loop time of 1.30211 on 1 procs for 493 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 = -380.273274692 -380.273501629 -380.273501629 Force two-norm initial, final = 0.399959 4.84921e-09 Force max component initial, final = 0.289875 2.92166e-09 Final line search alpha, max atom move = 1 2.92166e-09 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1415 | 1.1415 | 1.1415 | 0.0 | 87.66 Neigh | 0.027082 | 0.027082 | 0.027082 | 0.0 | 2.08 Comm | 0.022303 | 0.022303 | 0.022303 | 0.0 | 1.71 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.05 Other | | 0.1105 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 468563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468563 -380.18742 -380.18742 0.64735646 -440.95682 97.562181 345.3367 -380.18742 0 468600 -380.1879 -380.1879 14.7793 10.318349 8.997126 25.022426 -380.1879 0 468700 -380.18791 -380.18791 1.1569625 0.8116566 0.62377988 2.035451 -380.18791 0 468800 -380.18791 -380.18791 3.3158595 3.634647 3.1313316 3.1815998 -380.18791 0 468900 -380.18791 -380.18791 1.9091328 2.0309259 2.1055127 1.5909598 -380.18791 0 469000 -380.18791 -380.18791 -0.70499482 -0.71780195 -0.8940393 -0.50314322 -380.18791 0 469100 -380.18791 -380.18791 -0.067748343 -0.13561562 -0.065531189 -0.0020982142 -380.18791 0 469200 -380.18791 -380.18791 -0.02068016 -0.021848728 -0.0204044 -0.019787352 -380.18791 0 469289 -380.18791 -380.18791 0.011740235 0.030176577 0.01835025 -0.013306121 -380.18791 0 Loop time of 1.66903 on 1 procs for 726 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 = -380.187424808 -380.187914195 -380.187914195 Force two-norm initial, final = 0.500833 3.30812e-05 Force max component initial, final = 0.3852 2.63692e-05 Final line search alpha, max atom move = 1 2.63692e-05 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5094 | 1.5094 | 1.5094 | 0.0 | 90.43 Neigh | 0.015705 | 0.015705 | 0.015705 | 0.0 | 0.94 Comm | 0.02972 | 0.02972 | 0.02972 | 0.0 | 1.78 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.05 Other | | 0.1132 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 469289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469289 -380.09153 -380.09153 -18.630177 -481.22277 9.4390512 415.89318 -380.09153 0 469300 -380.09223 -380.09223 -66.499794 -67.544221 -42.065323 -89.889837 -380.09223 0 469400 -380.09235 -380.09235 -0.2986333 -0.56085078 -0.26527737 -0.069771759 -380.09235 0 469500 -380.09235 -380.09235 -0.010400465 -0.054638111 -0.020769523 0.04420624 -380.09235 0 469600 -380.09235 -380.09235 -0.0011176429 0.0017825108 -2.8728164e-05 -0.0051067114 -380.09235 0 469700 -380.09235 -380.09235 1.1488782e-05 -0.00051366986 0.00073075676 -0.00018262055 -380.09235 0 469758 -380.09235 -380.09235 -1.8748811e-06 -1.7812838e-06 -2.5420973e-06 -1.3012622e-06 -380.09235 0 Loop time of 0.857764 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 = energy tolerance Energy initial, next-to-last, final = -380.091528986 -380.09235074 -380.09235074 Force two-norm initial, final = 0.563096 3.2248e-09 Force max component initial, final = 0.420378 2.22052e-09 Final line search alpha, max atom move = 1 2.22052e-09 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75149 | 0.75149 | 0.75149 | 0.0 | 87.61 Neigh | 0.030907 | 0.030907 | 0.030907 | 0.0 | 3.60 Comm | 0.019374 | 0.019374 | 0.019374 | 0.0 | 2.26 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.06 Other | | 0.05532 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 469758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469758 -379.99504 -379.99504 31.159096 -344.22113 -10.806139 448.50455 -379.99504 0 469800 -379.9961 -379.9961 -3.945118 -3.0261519 7.179395 -15.988597 -379.9961 0 469900 -379.99612 -379.99612 -0.90742865 -0.56377779 -0.42457693 -1.7339312 -379.99612 0 470000 -379.99612 -379.99612 -0.083514692 -0.53942927 -0.58849578 0.87738097 -379.99612 0 470100 -379.99612 -379.99612 -0.054996724 -0.052940726 -0.067176154 -0.044873294 -379.99612 0 470200 -379.99612 -379.99612 -0.0040892569 -0.0053969132 -0.0051727098 -0.0016981478 -379.99612 0 470300 -379.99612 -379.99612 -4.463185e-07 2.3360823e-08 7.2356082e-07 -2.0858771e-06 -379.99612 0 470400 -379.99612 -379.99612 -9.6352308e-08 -1.6653414e-07 -1.0484177e-09 -1.2147437e-07 -379.99612 0 470472 -379.99612 -379.99612 3.9719162e-10 -1.0965962e-08 -3.1977678e-09 1.5355304e-08 -379.99612 0 Loop time of 1.79358 on 1 procs for 714 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 = -379.995042818 -379.996124024 -379.996124024 Force two-norm initial, final = 0.506209 1.9124e-11 Force max component initial, final = 0.391796 1.34114e-11 Final line search alpha, max atom move = 1 1.34114e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5762 | 1.5762 | 1.5762 | 0.0 | 87.88 Neigh | 0.055056 | 0.055056 | 0.055056 | 0.0 | 3.07 Comm | 0.042809 | 0.042809 | 0.042809 | 0.0 | 2.39 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.04 Other | | 0.1186 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 470472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470472 -379.90782 -379.90782 80.208053 -192.95163 3.3906883 430.1851 -379.90782 0 470500 -379.90888 -379.90888 -13.335903 7.9296518 -3.3906533 -44.546707 -379.90888 0 470600 -379.90891 -379.90891 -0.19492637 0.78380261 -1.0781467 -0.29043506 -379.90891 0 470700 -379.90891 -379.90891 -0.52879707 -0.19564067 -0.32142046 -1.0693301 -379.90891 0 470800 -379.90891 -379.90891 -0.073115273 -0.087918925 -0.1439966 0.012569703 -379.90891 0 470900 -379.90891 -379.90891 -0.21187807 -0.11372838 -0.27605641 -0.24584941 -379.90891 0 471000 -379.90891 -379.90891 -0.020472804 -0.012246946 -0.031816046 -0.017355418 -379.90891 0 471018 -379.90891 -379.90891 -0.0065703245 0.0028194574 -0.012541728 -0.0099887032 -379.90891 0 Loop time of 1.16587 on 1 procs for 546 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 = -379.907817926 -379.908914854 -379.908914854 Force two-norm initial, final = 0.427189 1.6071e-05 Force max component initial, final = 0.37581 1.09576e-05 Final line search alpha, max atom move = 1 1.09576e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0167 | 1.0167 | 1.0167 | 0.0 | 87.20 Neigh | 0.031495 | 0.031495 | 0.031495 | 0.0 | 2.70 Comm | 0.038859 | 0.038859 | 0.038859 | 0.0 | 3.33 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.06 Other | | 0.07802 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35935 ave 35935 max 35935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35935 Ave neighs/atom = 309.784 Neighbor list builds = 41 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 : 471018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471018 -379.83627 -379.83627 46.853152 -220.12232 19.542784 341.139 -379.83627 0 471100 -379.83698 -379.83698 -5.7480135 -6.5197942 -5.0073508 -5.7168956 -379.83698 0 471200 -379.83699 -379.83699 0.059464552 -2.240788 2.8309954 -0.41181378 -379.83699 0 471300 -379.83699 -379.83699 -0.010622017 -0.020967061 0.047586946 -0.058485935 -379.83699 0 471400 -379.83699 -379.83699 0.0010758729 -0.0038336013 -0.010393354 0.017454574 -379.83699 0 471412 -379.83699 -379.83699 5.7029846e-05 0.00084170533 -0.00028478039 -0.00038583541 -379.83699 0 Loop time of 0.832775 on 1 procs for 394 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 = -379.836272004 -379.836990933 -379.836990933 Force two-norm initial, final = 0.36642 1.6519e-06 Force max component initial, final = 0.298046 7.35514e-07 Final line search alpha, max atom move = 1 7.35514e-07 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6936 | 0.6936 | 0.6936 | 0.0 | 83.29 Neigh | 0.054294 | 0.054294 | 0.054294 | 0.0 | 6.52 Comm | 0.018045 | 0.018045 | 0.018045 | 0.0 | 2.17 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.05 Other | | 0.06634 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 Neighbor list builds = 75 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 : 471412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471412 -379.78183 -379.78183 -22.299423 -316.64859 24.285014 225.4653 -379.78183 0 471500 -379.78213 -379.78213 -1.1444198 -0.13281837 -1.7577188 -1.5427224 -379.78213 0 471600 -379.78214 -379.78214 -0.16487284 -0.015186034 -0.031529417 -0.44790307 -379.78214 0 471700 -379.78214 -379.78214 -0.022661 -0.060295613 -0.01640026 0.0087128719 -379.78214 0 471800 -379.78214 -379.78214 -0.0002378495 -0.00031964805 -0.00016490266 -0.00022899778 -379.78214 0 471900 -379.78214 -379.78214 -1.7172255e-08 8.0430102e-09 -1.7786316e-08 -4.1773459e-08 -379.78214 0 472000 -379.78214 -379.78214 1.2386878e-07 1.4056491e-07 1.061351e-07 1.2490634e-07 -379.78214 0 472036 -379.78214 -379.78214 3.4044869e-08 4.6639657e-08 2.9193334e-08 2.6301615e-08 -379.78214 0 Loop time of 1.49648 on 1 procs for 624 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.781828271 -379.782135562 -379.782135562 Force two-norm initial, final = 0.344662 5.45684e-11 Force max component initial, final = 0.276667 4.07582e-11 Final line search alpha, max atom move = 1 4.07582e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3049 | 1.3049 | 1.3049 | 0.0 | 87.20 Neigh | 0.051792 | 0.051792 | 0.051792 | 0.0 | 3.46 Comm | 0.025961 | 0.025961 | 0.025961 | 0.0 | 1.73 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.05 Other | | 0.1129 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5782 ave 5782 max 5782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 472036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472036 -379.74667 -379.74667 -16.375603 -223.21742 19.027083 155.06353 -379.74667 0 472100 -379.74678 -379.74678 2.3124497 5.795908 2.3099643 -1.1685231 -379.74678 0 472200 -379.74678 -379.74678 0.069920075 -0.91318351 -0.77910336 1.9020471 -379.74678 0 472300 -379.74678 -379.74678 0.83668004 1.1302133 -0.016252179 1.396079 -379.74678 0 472400 -379.74678 -379.74678 0.097969881 -0.4147179 -0.042093391 0.75072094 -379.74678 0 472500 -379.74678 -379.74678 0.11140457 0.083335384 0.15953203 0.091346287 -379.74678 0 472600 -379.74678 -379.74678 -1.6462255e-05 -3.8547838e-05 -0.0001150501 0.00010421118 -379.74678 0 472700 -379.74678 -379.74678 -6.9723551e-05 -1.0244863e-05 -9.1336847e-05 -0.00010758894 -379.74678 0 472729 -379.74678 -379.74678 3.1828891e-07 -2.4363871e-05 3.4477072e-06 2.1871031e-05 -379.74678 0 Loop time of 1.47565 on 1 procs for 693 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 = -379.7466683 -379.746782522 -379.746782522 Force two-norm initial, final = 0.239861 2.92597e-08 Force max component initial, final = 0.195035 2.12905e-08 Final line search alpha, max atom move = 1 2.12905e-08 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3338 | 1.3338 | 1.3338 | 0.0 | 90.39 Neigh | 0.012583 | 0.012583 | 0.012583 | 0.0 | 0.85 Comm | 0.033969 | 0.033969 | 0.033969 | 0.0 | 2.30 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.06 Other | | 0.09429 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5790 ave 5790 max 5790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 472729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472729 -379.73406 -379.73406 21.122508 -40.477391 3.7838211 100.06109 -379.73406 0 472800 -379.73408 -379.73408 0.85580236 0.57892337 1.1812077 0.80727602 -379.73408 0 472900 -379.73408 -379.73408 0.084250857 0.66447632 -0.030270016 -0.38145373 -379.73408 0 472967 -379.73408 -379.73408 0.0083468344 0.0092950078 0.011274195 0.0044713001 -379.73408 0 Loop time of 0.96335 on 1 procs for 238 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 = -379.734055447 -379.734080096 -379.734080096 Force two-norm initial, final = 0.0950433 1.4292e-05 Force max component initial, final = 0.0874281 9.85107e-06 Final line search alpha, max atom move = 1 9.85107e-06 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90182 | 0.90182 | 0.90182 | 0.0 | 93.61 Neigh | 0.012711 | 0.012711 | 0.012711 | 0.0 | 1.32 Comm | 0.015967 | 0.015967 | 0.015967 | 0.0 | 1.66 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.03 Other | | 0.0325 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5790 ave 5790 max 5790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 472967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472967 -379.74545 -379.74545 54.15411 141.49204 -9.7147789 30.685065 -379.74545 0 473000 -379.74548 -379.74548 -0.53882752 1.4168936 -1.2815275 -1.7518487 -379.74548 0 473100 -379.74548 -379.74548 1.2453522 0.70880965 3.0238937 0.0033533532 -379.74548 0 473200 -379.74548 -379.74548 0.23897856 0.37616705 -0.32963941 0.67040805 -379.74548 0 473300 -379.74548 -379.74548 0.067434214 0.064815472 0.07320911 0.064278059 -379.74548 0 473400 -379.74548 -379.74548 -0.032279728 -0.011524991 -0.075993197 -0.009320997 -379.74548 0 473500 -379.74548 -379.74548 -0.00040073064 -0.00047199135 -0.0002347127 -0.00049548785 -379.74548 0 473542 -379.74548 -379.74548 0.00036697642 0.00025142542 0.00045844832 0.00039105552 -379.74548 0 Loop time of 1.52774 on 1 procs for 575 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 = -379.745452654 -379.745479618 -379.745479618 Force two-norm initial, final = 0.128346 5.72001e-07 Force max component initial, final = 0.123631 4.00603e-07 Final line search alpha, max atom move = 1 4.00603e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4076 | 1.4076 | 1.4076 | 0.0 | 92.13 Neigh | 0.0043292 | 0.0043292 | 0.0043292 | 0.0 | 0.28 Comm | 0.033947 | 0.033947 | 0.033947 | 0.0 | 2.22 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.04 Other | | 0.08113 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5790 ave 5790 max 5790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 473542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473542 -379.78031 -379.78031 46.502162 231.91579 -12.088962 -80.320339 -379.78031 0 473600 -379.78049 -379.78049 9.283112 5.3932864 9.481716 12.974334 -379.78049 0 473700 -379.7805 -379.7805 -0.51093426 2.451415 -1.1121565 -2.8720614 -379.7805 0 473800 -379.7805 -379.7805 0.037258091 -0.019452472 0.028933677 0.10229307 -379.7805 0 473900 -379.7805 -379.7805 0.016645176 0.012407968 -0.0043724462 0.041900004 -379.7805 0 474000 -379.7805 -379.7805 -0.00087056322 -0.00083707289 -0.00096176178 -0.00081285497 -379.7805 0 474100 -379.7805 -379.7805 -2.397142e-06 -1.996904e-06 -2.7259251e-06 -2.4685971e-06 -379.7805 0 474200 -379.7805 -379.7805 5.5915506e-08 9.5383762e-08 1.3221318e-08 5.9141438e-08 -379.7805 0 474207 -379.7805 -379.7805 1.1370707e-10 -5.2945497e-09 -4.141223e-09 9.7768939e-09 -379.7805 0 Loop time of 2.12684 on 1 procs for 665 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 = -379.780305374 -379.780499647 -379.780499647 Force two-norm initial, final = 0.219731 1.4919e-11 Force max component initial, final = 0.202646 8.54362e-12 Final line search alpha, max atom move = 1 8.54362e-12 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9586 | 1.9586 | 1.9586 | 0.0 | 92.09 Neigh | 0.018347 | 0.018347 | 0.018347 | 0.0 | 0.86 Comm | 0.054195 | 0.054195 | 0.054195 | 0.0 | 2.55 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.04 Other | | 0.09476 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 474207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474207 -379.83815 -379.83815 -39.00131 141.06221 -6.2537885 -251.81235 -379.83815 0 474300 -379.8389 -379.8389 5.5059013 15.414496 7.5377705 -6.4345627 -379.8389 0 474400 -379.83891 -379.83891 3.5691717 -0.62195055 -2.4659706 13.795436 -379.83891 0 474500 -379.83891 -379.83891 0.34801605 1.7574875 -1.4967513 0.78331199 -379.83891 0 474600 -379.83892 -379.83892 -0.048574464 -0.050852837 -0.066535065 -0.028335489 -379.83892 0 474700 -379.83892 -379.83892 0.020017359 -0.031858149 0.022252298 0.069657929 -379.83892 0 474800 -379.83892 -379.83892 0.0018289605 0.0072335993 0.0036090845 -0.0053558025 -379.83892 0 474900 -379.83892 -379.83892 0.00017796891 0.00020339135 0.00063934839 -0.000308833 -379.83892 0 475000 -379.83892 -379.83892 9.7270607e-07 9.6649916e-07 9.127636e-07 1.0388554e-06 -379.83892 0 475067 -379.83892 -379.83892 -1.5092386e-08 -2.6911917e-08 -3.990627e-08 2.1541028e-08 -379.83892 0 Loop time of 2.35879 on 1 procs for 860 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 = -379.838153536 -379.838915183 -379.838915183 Force two-norm initial, final = 0.266231 4.67655e-11 Force max component initial, final = 0.220028 3.48642e-11 Final line search alpha, max atom move = 1 3.48642e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9942 | 1.9942 | 1.9942 | 0.0 | 84.54 Neigh | 0.15218 | 0.15218 | 0.15218 | 0.0 | 6.45 Comm | 0.067086 | 0.067086 | 0.067086 | 0.0 | 2.84 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 0.04 Other | | 0.1441 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 475067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475067 -379.91876 -379.91876 -76.882038 139.75317 6.6166567 -377.01594 -379.91876 0 475100 -379.91983 -379.91983 68.707295 53.940317 107.36347 44.818093 -379.91983 0 475200 -379.92007 -379.92007 -1.4259265 -1.5266429 -0.2633927 -2.4877438 -379.92007 0 475300 -379.92008 -379.92008 -0.31371219 -0.75720445 0.22110655 -0.40503866 -379.92008 0 475400 -379.92008 -379.92008 0.15107764 0.27720179 0.058422497 0.11760864 -379.92008 0 475464 -379.92008 -379.92008 0.003621959 0.0019845542 0.0031439496 0.0057373732 -379.92008 0 Loop time of 0.970126 on 1 procs for 397 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 = -379.918759841 -379.920076673 -379.920076673 Force two-norm initial, final = 0.368127 8.37475e-06 Force max component initial, final = 0.329385 5.01305e-06 Final line search alpha, max atom move = 1 5.01305e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83062 | 0.83062 | 0.83062 | 0.0 | 85.62 Neigh | 0.074014 | 0.074014 | 0.074014 | 0.0 | 7.63 Comm | 0.019251 | 0.019251 | 0.019251 | 0.0 | 1.98 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.05 Other | | 0.04566 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 475464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475464 -380.01594 -380.01594 -7.9070103 340.48354 15.57717 -379.78174 -380.01594 0 475500 -380.01703 -380.01703 -18.642077 -20.736425 -28.762652 -6.4271538 -380.01703 0 475600 -380.01711 -380.01711 4.1638439 3.8644295 9.4357899 -0.80868778 -380.01711 0 475700 -380.01712 -380.01712 -0.99418669 1.4663191 -7.5395128 3.0906336 -380.01712 0 475800 -380.01713 -380.01713 -0.55663505 -1.2863912 -0.40643734 0.022923421 -380.01713 0 475900 -380.01713 -380.01713 -0.0051128483 0.0032214676 -0.0046947576 -0.013865255 -380.01713 0 476000 -380.01713 -380.01713 0.026791545 0.031473896 0.02126186 0.027638881 -380.01713 0 476100 -380.01713 -380.01713 0.00020792895 -0.00067561496 -0.00011558044 0.0014149822 -380.01713 0 476200 -380.01713 -380.01713 1.189293e-05 -7.8127164e-06 2.8497205e-05 1.4994301e-05 -380.01713 0 476300 -380.01713 -380.01713 1.3913761e-07 6.5656812e-08 1.9726442e-07 1.5449159e-07 -380.01713 0 476322 -380.01713 -380.01713 8.0832223e-09 6.642958e-09 1.9148285e-09 1.569188e-08 -380.01713 0 Loop time of 1.98503 on 1 procs for 858 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 = -380.015943885 -380.01712721 -380.01712721 Force two-norm initial, final = 0.458102 1.7738e-11 Force max component initial, final = 0.331741 1.37095e-11 Final line search alpha, max atom move = 1 1.37095e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7595 | 1.7595 | 1.7595 | 0.0 | 88.64 Neigh | 0.07841 | 0.07841 | 0.07841 | 0.0 | 3.95 Comm | 0.035666 | 0.035666 | 0.035666 | 0.0 | 1.80 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.05 Other | | 0.1103 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476322 -380.11781 -380.11781 71.203279 523.94242 -9.1060947 -301.22649 -380.11781 0 476400 -380.11852 -380.11852 20.573301 -4.8358123 10.168809 56.386907 -380.11852 0 476500 -380.11853 -380.11853 0.2039745 0.62770651 2.9194503 -2.9352333 -380.11853 0 476600 -380.11853 -380.11853 -0.0056070987 0.046403245 0.005598424 -0.068822965 -380.11853 0 476700 -380.11853 -380.11853 0.00073935613 0.0032193449 -0.014281979 0.013280702 -380.11853 0 476800 -380.11853 -380.11853 1.7835259e-05 0.0003793019 -0.00046033674 0.00013454061 -380.11853 0 476894 -380.11853 -380.11853 -4.1614112e-07 -4.6875581e-07 -3.548065e-07 -4.2486105e-07 -380.11853 0 Loop time of 1.53575 on 1 procs for 572 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 = -380.117814743 -380.118530225 -380.118530225 Force two-norm initial, final = 0.534269 7.57609e-10 Force max component initial, final = 0.45762 4.09279e-10 Final line search alpha, max atom move = 1 4.09279e-10 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3283 | 1.3283 | 1.3283 | 0.0 | 86.50 Neigh | 0.089839 | 0.089839 | 0.089839 | 0.0 | 5.85 Comm | 0.023471 | 0.023471 | 0.023471 | 0.0 | 1.53 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.05 Other | | 0.09321 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 476894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476894 -380.21258 -380.21258 73.202961 509.92522 -95.83784 -194.4785 -380.21258 0 476900 -380.21283 -380.21283 85.22055 130.31554 35.173783 90.172327 -380.21283 0 477000 -380.2129 -380.2129 -16.329855 -13.862397 -18.414378 -16.71279 -380.2129 0 477100 -380.21291 -380.21291 -0.029140468 0.020848177 -0.0054162286 -0.10285335 -380.21291 0 477200 -380.21291 -380.21291 -0.0052791001 -0.0070451336 -0.0035172508 -0.0052749158 -380.21291 0 477300 -380.21291 -380.21291 -0.00058225593 -0.00062492849 -0.00058253831 -0.000539301 -380.21291 0 477400 -380.21291 -380.21291 -3.6489578e-08 -3.9843563e-08 -7.3882379e-08 4.2572088e-09 -380.21291 0 477451 -380.21291 -380.21291 1.0718567e-08 8.8909049e-09 1.2983309e-08 1.0281487e-08 -380.21291 0 Loop time of 1.51164 on 1 procs for 557 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.212581436 -380.212905943 -380.212905943 Force two-norm initial, final = 0.486785 1.88983e-11 Force max component initial, final = 0.445375 1.13419e-11 Final line search alpha, max atom move = 1 1.13419e-11 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3642 | 1.3642 | 1.3642 | 0.0 | 90.24 Neigh | 0.045254 | 0.045254 | 0.045254 | 0.0 | 2.99 Comm | 0.023258 | 0.023258 | 0.023258 | 0.0 | 1.54 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.04 Other | | 0.07817 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 477451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477451 -380.29146 -380.29146 58.681484 426.2407 -168.9921 -81.204145 -380.29146 0 477500 -380.29158 -380.29158 -2.1682135 -1.1302725 -2.9895993 -2.3847688 -380.29158 0 477600 -380.29158 -380.29158 -0.85284649 -1.3694874 -1.6376442 0.44859211 -380.29158 0 477700 -380.29158 -380.29158 0.11023536 -0.033427089 0.15425282 0.20988033 -380.29158 0 477800 -380.29158 -380.29158 -0.077755788 -0.073528204 -0.14004205 -0.01969711 -380.29158 0 477900 -380.29158 -380.29158 0.071763217 0.046594785 0.042432893 0.12626197 -380.29158 0 478000 -380.29158 -380.29158 0.022300628 0.030956804 0.01335586 0.02258922 -380.29158 0 478100 -380.29158 -380.29158 0.00050633601 0.0013622012 0.00031635253 -0.00015954565 -380.29158 0 478200 -380.29158 -380.29158 -1.6836848e-05 0.00010940432 4.5857558e-05 -0.00020577242 -380.29158 0 478202 -380.29158 -380.29158 -1.5562114e-06 -0.00010751216 5.3327812e-05 4.9515718e-05 -380.29158 0 Loop time of 1.72488 on 1 procs for 751 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 = -380.291463281 -380.291578311 -380.291578311 Force two-norm initial, final = 0.407356 3.4169e-07 Force max component initial, final = 0.372294 9.38802e-08 Final line search alpha, max atom move = 1 9.38802e-08 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5464 | 1.5464 | 1.5464 | 0.0 | 89.65 Neigh | 0.011265 | 0.011265 | 0.011265 | 0.0 | 0.65 Comm | 0.02953 | 0.02953 | 0.02953 | 0.0 | 1.71 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.05 Other | | 0.1366 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 478202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478202 -380.34972 -380.34972 56.232523 361.65645 -177.60393 -15.354955 -380.34972 0 478300 -380.34978 -380.34978 -0.28039627 -0.84534426 0.53107925 -0.52692379 -380.34978 0 478400 -380.34978 -380.34978 -0.076404912 0.094368145 -0.1755002 -0.14808268 -380.34978 0 478500 -380.34978 -380.34978 -0.017311813 -0.05394867 0.038090662 -0.036077432 -380.34978 0 478600 -380.34978 -380.34978 0.0024023744 0.0022071052 0.0033846719 0.001615346 -380.34978 0 478700 -380.34978 -380.34978 1.6700214e-07 1.4471396e-07 2.4130063e-07 1.1499183e-07 -380.34978 0 478800 -380.34978 -380.34978 1.3192111e-08 9.3091232e-09 7.8036516e-09 2.2463558e-08 -380.34978 0 478817 -380.34978 -380.34978 1.657182e-09 -1.5392889e-09 2.3402614e-09 4.1705734e-09 -380.34978 0 Loop time of 2.08576 on 1 procs for 615 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 = -380.349723125 -380.349778013 -380.349778013 Force two-norm initial, final = 0.352207 6.4777e-12 Force max component initial, final = 0.315893 3.64308e-12 Final line search alpha, max atom move = 1 3.64308e-12 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9339 | 1.9339 | 1.9339 | 0.0 | 92.72 Neigh | 0.0048225 | 0.0048225 | 0.0048225 | 0.0 | 0.23 Comm | 0.049615 | 0.049615 | 0.049615 | 0.0 | 2.38 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.01 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.04 Other | | 0.09657 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 478817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478817 -380.38684 -380.38684 42.006814 285.65838 -147.41156 -12.226383 -380.38684 0 478900 -380.38687 -380.38687 -0.036736029 -0.020207446 -0.15347815 0.063477505 -380.38687 0 479000 -380.38687 -380.38687 0.0090119283 0.040624888 -0.0090283716 -0.0045607319 -380.38687 0 479051 -380.38687 -380.38687 -0.00070818141 -0.015458353 0.017781173 -0.0044473646 -380.38687 0 Loop time of 0.492691 on 1 procs for 234 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 = -380.386837409 -380.386873149 -380.386873149 Force two-norm initial, final = 0.281028 2.12585e-05 Force max component initial, final = 0.249521 1.55344e-05 Final line search alpha, max atom move = 1 1.55344e-05 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4214 | 0.4214 | 0.4214 | 0.0 | 85.53 Neigh | 0.0031607 | 0.0031607 | 0.0031607 | 0.0 | 0.64 Comm | 0.024145 | 0.024145 | 0.024145 | 0.0 | 4.90 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.01 Modify | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.05 Other | | 0.04368 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 479051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479051 -380.40412 -380.40412 19.269822 178.131 -98.150037 -22.171494 -380.40412 0 479100 -380.40414 -380.40414 0.2452865 0.62772358 0.97411016 -0.86597424 -380.40414 0 479200 -380.40414 -380.40414 0.87560757 0.79299898 1.3568707 0.47695309 -380.40414 0 479300 -380.40414 -380.40414 0.043023145 0.038490022 0.018859774 0.071719639 -380.40414 0 479400 -380.40414 -380.40414 0.0025392188 -0.013676602 -0.0080604209 0.02935468 -380.40414 0 479500 -380.40414 -380.40414 0.00010625654 0.00010995759 0.00012173888 8.7073164e-05 -380.40414 0 479506 -380.40414 -380.40414 0.00010823733 0.00010550746 0.00016246277 5.6741759e-05 -380.40414 0 Loop time of 1.12294 on 1 procs for 455 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 = -380.404123627 -380.404139386 -380.404139386 Force two-norm initial, final = 0.178789 1.8462e-07 Force max component initial, final = 0.155601 1.41929e-07 Final line search alpha, max atom move = 1 1.41929e-07 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0418 | 1.0418 | 1.0418 | 0.0 | 92.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016623 | 0.016623 | 0.016623 | 0.0 | 1.48 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.05 Other | | 0.06388 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 479506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479506 -380.40275 -380.40275 6.4889464 58.142306 -38.542036 -0.13343119 -380.40275 0 479600 -380.40276 -380.40276 0.0052601308 0.10197356 -0.18818071 0.10198754 -380.40276 0 479700 -380.40276 -380.40276 0.16915773 0.10665881 0.2185468 0.18226758 -380.40276 0 479800 -380.40276 -380.40276 -0.00015898349 -0.00019526089 -0.00010756866 -0.00017412091 -380.40276 0 479900 -380.40276 -380.40276 -1.3437272e-07 -4.5192153e-06 -5.5267881e-06 9.6428853e-06 -380.40276 0 480000 -380.40276 -380.40276 -2.2848174e-08 -6.6501031e-08 -4.5583568e-08 4.3540077e-08 -380.40276 0 480029 -380.40276 -380.40276 -2.048547e-09 -2.6026746e-09 -1.5185911e-09 -2.0243752e-09 -380.40276 0 Loop time of 1.50645 on 1 procs for 523 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 = -380.402752748 -380.402757335 -380.402757335 Force two-norm initial, final = 0.0612685 3.9292e-12 Force max component initial, final = 0.0507891 2.27344e-12 Final line search alpha, max atom move = 1 2.27344e-12 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3984 | 1.3984 | 1.3984 | 0.0 | 92.82 Neigh | 0.0027156 | 0.0027156 | 0.0027156 | 0.0 | 0.18 Comm | 0.019953 | 0.019953 | 0.019953 | 0.0 | 1.32 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.04 Other | | 0.08469 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 480029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480029 -380.38333 -380.38333 0.93183541 -61.441379 20.774631 43.462254 -380.38333 0 480100 -380.38334 -380.38334 2.9917961 4.3382629 2.4815464 2.1555789 -380.38334 0 480200 -380.38334 -380.38334 -0.15045612 -0.34569947 -0.26302193 0.15735304 -380.38334 0 480300 -380.38334 -380.38334 -0.089800878 -0.22905552 -0.045771482 0.0054243663 -380.38334 0 480400 -380.38334 -380.38334 0.0079280975 0.0075374211 0.0074488711 0.0087980004 -380.38334 0 480500 -380.38334 -380.38334 0.00010595091 0.00010982643 0.00018096586 2.7060438e-05 -380.38334 0 480600 -380.38334 -380.38334 3.4032951e-07 3.9381192e-06 1.6502974e-06 -4.5674281e-06 -380.38334 0 480700 -380.38334 -380.38334 2.0527701e-08 1.4990646e-08 2.6129003e-08 2.0463454e-08 -380.38334 0 480713 -380.38334 -380.38334 9.1264767e-09 1.2033193e-08 1.0406243e-08 4.9399936e-09 -380.38334 0 Loop time of 1.84483 on 1 procs for 684 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 = -380.383329544 -380.383342378 -380.383342378 Force two-norm initial, final = 0.0688381 1.76712e-11 Force max component initial, final = 0.0536713 1.0512e-11 Final line search alpha, max atom move = 1 1.0512e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7008 | 1.7008 | 1.7008 | 0.0 | 92.19 Neigh | 0.0034754 | 0.0034754 | 0.0034754 | 0.0 | 0.19 Comm | 0.049184 | 0.049184 | 0.049184 | 0.0 | 2.67 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.04 Other | | 0.09046 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 480713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480713 -380.34586 -380.34586 0.69911168 -170.18126 75.03203 97.246566 -380.34586 0 480800 -380.3459 -380.3459 0.48909995 -2.1096347 1.8967132 1.6802214 -380.3459 0 480900 -380.3459 -380.3459 -0.066325936 0.70391321 -0.76842399 -0.13446702 -380.3459 0 481000 -380.3459 -380.3459 -0.12790243 0.043222296 -0.067793102 -0.35913648 -380.3459 0 481100 -380.3459 -380.3459 -0.1116221 -0.11194593 -0.0045320386 -0.21838833 -380.3459 0 481200 -380.3459 -380.3459 -9.8495584e-05 -0.00010596001 -8.97378e-05 -9.978894e-05 -380.3459 0 481201 -380.3459 -380.3459 8.9436288e-05 6.8722324e-05 0.00012010187 7.9484666e-05 -380.3459 0 Loop time of 1.68727 on 1 procs for 488 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 = -380.345855168 -380.345900067 -380.345900067 Force two-norm initial, final = 0.18393 1.98159e-07 Force max component initial, final = 0.148661 1.04907e-07 Final line search alpha, max atom move = 1 1.04907e-07 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5278 | 1.5278 | 1.5278 | 0.0 | 90.55 Neigh | 0.014585 | 0.014585 | 0.014585 | 0.0 | 0.86 Comm | 0.027704 | 0.027704 | 0.027704 | 0.0 | 1.64 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.03 Other | | 0.1165 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 481201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481201 -380.28963 -380.28963 15.930738 -239.51632 119.85473 167.45381 -380.28963 0 481300 -380.28974 -380.28974 -8.9067227 -3.9198757 -10.828897 -11.971395 -380.28974 0 481400 -380.28974 -380.28974 0.78696424 0.49026129 1.2968169 0.57381457 -380.28974 0 481500 -380.28974 -380.28974 -0.43944068 0.51552209 -1.4564582 -0.37738597 -380.28974 0 481600 -380.28974 -380.28974 -0.45775034 -0.56885753 -0.33811613 -0.46627736 -380.28974 0 481640 -380.28974 -380.28974 0.0013838747 -0.036436329 -0.11514238 0.15573033 -380.28974 0 Loop time of 1.16197 on 1 procs for 439 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.289631164 -380.289744865 -380.289744865 Force two-norm initial, final = 0.277175 0.000172648 Force max component initial, final = 0.209229 0.000136028 Final line search alpha, max atom move = 1 0.000136028 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0302 | 1.0302 | 1.0302 | 0.0 | 88.66 Neigh | 0.044309 | 0.044309 | 0.044309 | 0.0 | 3.81 Comm | 0.018893 | 0.018893 | 0.018893 | 0.0 | 1.63 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.05 Other | | 0.06795 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 481640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481640 -380.21431 -380.21431 37.327372 -292.11302 142.63367 261.46147 -380.21431 0 481700 -380.21459 -380.21459 2.8373542 4.429368 -16.111716 20.19441 -380.21459 0 481800 -380.2146 -380.2146 -0.065016564 -1.1151349 -0.48224536 1.4023306 -380.2146 0 481900 -380.2146 -380.2146 0.23308706 0.43680517 0.36680593 -0.10434992 -380.2146 0 482000 -380.2146 -380.2146 3.4633725e-05 -0.00016302632 0.00053468277 -0.00026775527 -380.2146 0 482005 -380.2146 -380.2146 -0.068969882 -0.082208309 -0.047730097 -0.076971241 -380.2146 0 Loop time of 1.19658 on 1 procs for 365 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 = -380.21431446 -380.214595682 -380.214595682 Force two-norm initial, final = 0.367678 0.000106931 Force max component initial, final = 0.255179 7.18335e-05 Final line search alpha, max atom move = 1 7.18335e-05 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0469 | 1.0469 | 1.0469 | 0.0 | 87.49 Neigh | 0.031784 | 0.031784 | 0.031784 | 0.0 | 2.66 Comm | 0.047282 | 0.047282 | 0.047282 | 0.0 | 3.95 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.03 Other | | 0.0701 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482005 -380.15304 -380.15304 7.6314191 15.040278 -275.99213 283.84611 -380.15304 0 482100 -380.15338 -380.15338 2.7339122 1.6781041 1.3881215 5.135511 -380.15338 0 482200 -380.15338 -380.15338 -1.0982174 -2.5290493 -1.3844481 0.6188453 -380.15338 0 482300 -380.15338 -380.15338 0.0070860248 -0.079089955 -0.58712701 0.68747504 -380.15338 0 482400 -380.15338 -380.15338 0.00043457412 0.016695508 -0.0068606658 -0.0085311197 -380.15338 0 482500 -380.15338 -380.15338 0.0016276567 0.01371816 -0.012904607 0.0040694165 -380.15338 0 482600 -380.15338 -380.15338 4.0205468e-06 3.0440373e-06 3.1571356e-05 -2.2553752e-05 -380.15338 0 482700 -380.15338 -380.15338 9.8920641e-07 1.0930782e-06 7.6203963e-07 1.1125014e-06 -380.15338 0 482800 -380.15338 -380.15338 1.8887033e-08 7.577091e-09 6.5404563e-09 4.254355e-08 -380.15338 0 482840 -380.15338 -380.15338 7.8394168e-10 3.3076233e-09 -1.6055257e-09 6.4972741e-10 -380.15338 0 Loop time of 2.93512 on 1 procs for 835 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 = -380.153037763 -380.153380523 -380.153380523 Force two-norm initial, final = 0.351139 5.41567e-12 Force max component initial, final = 0.247966 2.88948e-12 Final line search alpha, max atom move = 1 2.88948e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6322 | 2.6322 | 2.6322 | 0.0 | 89.68 Neigh | 0.039948 | 0.039948 | 0.039948 | 0.0 | 1.36 Comm | 0.0816 | 0.0816 | 0.0816 | 0.0 | 2.78 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.0010846 | 0.0010846 | 0.0010846 | 0.0 | 0.04 Other | | 0.1801 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 482840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482840 -380.05035 -380.05035 16.247399 -415.42348 79.222491 384.94319 -380.05035 0 482900 -380.05116 -380.05116 -23.636995 -14.210435 -27.554957 -29.145593 -380.05116 0 483000 -380.05119 -380.05119 2.0891855 2.4342907 1.0690198 2.7642459 -380.05119 0 483100 -380.05119 -380.05119 0.086772512 -0.1583349 0.048811809 0.36984063 -380.05119 0 483200 -380.05119 -380.05119 -0.045424487 -0.014889666 -0.077462906 -0.04392089 -380.05119 0 483300 -380.05119 -380.05119 -0.0024227186 -0.0019016644 -0.0030504936 -0.0023159979 -380.05119 0 483400 -380.05119 -380.05119 -3.3259654e-05 -3.4604492e-05 -3.3454359e-05 -3.1720113e-05 -380.05119 0 483500 -380.05119 -380.05119 -3.7131039e-07 -2.4064437e-09 2.6236959e-07 -1.3738943e-06 -380.05119 0 483600 -380.05119 -380.05119 8.1038855e-09 3.2921155e-09 -2.0149895e-08 4.1169436e-08 -380.05119 0 483638 -380.05119 -380.05119 3.1735807e-09 -4.642821e-09 4.8844535e-09 9.2791096e-09 -380.05119 0 Loop time of 2.15759 on 1 procs for 798 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 = -380.0503485 -380.051187182 -380.051187182 Force two-norm initial, final = 0.508908 1.26401e-11 Force max component initial, final = 0.362916 8.10486e-12 Final line search alpha, max atom move = 1 8.10486e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8805 | 1.8805 | 1.8805 | 0.0 | 87.16 Neigh | 0.068514 | 0.068514 | 0.068514 | 0.0 | 3.18 Comm | 0.043167 | 0.043167 | 0.043167 | 0.0 | 2.00 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.01 Modify | 0.00097871 | 0.00097871 | 0.00097871 | 0.0 | 0.05 Other | | 0.1642 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 483638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483638 -379.93768 -379.93768 26.107893 -437.91465 68.292136 447.94619 -379.93768 0 483700 -379.93898 -379.93898 6.7886331 7.8409714 9.4210768 3.103851 -379.93898 0 483800 -379.93899 -379.93899 0.3410849 2.0344545 -1.0319023 0.020702566 -379.93899 0 483900 -379.93899 -379.93899 0.75583684 1.4757169 -0.48036782 1.2721614 -379.93899 0 484000 -379.93899 -379.93899 -0.10140094 0.060878565 -0.27043087 -0.094650528 -379.93899 0 484100 -379.93899 -379.93899 0.018848244 0.052156162 0.0047017915 -0.00031322117 -379.93899 0 484200 -379.93899 -379.93899 0.008043518 0.035034151 0.01465635 -0.025559947 -379.93899 0 484300 -379.93899 -379.93899 0.0046706577 0.0096838816 0.028965241 -0.02463715 -379.93899 0 484400 -379.93899 -379.93899 -0.0018926345 -0.0018054515 -0.0050151945 0.0011427426 -379.93899 0 484500 -379.93899 -379.93899 -2.8709943e-08 -4.0840008e-08 -9.0143792e-08 4.485397e-08 -379.93899 0 484550 -379.93899 -379.93899 -7.1298339e-11 -7.5592293e-09 -7.3809942e-09 1.4726328e-08 -379.93899 0 Loop time of 2.32181 on 1 procs for 912 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 = -379.937675955 -379.938987076 -379.938987076 Force two-norm initial, final = 0.564349 1.84986e-11 Force max component initial, final = 0.391338 1.2863e-11 Final line search alpha, max atom move = 1 1.2863e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0237 | 2.0237 | 2.0237 | 0.0 | 87.16 Neigh | 0.056959 | 0.056959 | 0.056959 | 0.0 | 2.45 Comm | 0.035472 | 0.035472 | 0.035472 | 0.0 | 1.53 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.01 Modify | 0.0010383 | 0.0010383 | 0.0010383 | 0.0 | 0.04 Other | | 0.2044 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 484550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484550 -379.8242 -379.8242 72.221297 -326.10434 61.4957 481.27253 -379.8242 0 484600 -379.82583 -379.82583 -3.9446421 -6.9252642 20.576524 -25.485186 -379.82583 0 484700 -379.82586 -379.82586 -2.8954589 -2.4317229 -4.7687753 -1.4858787 -379.82586 0 484800 -379.82586 -379.82586 -1.5178408 -0.64783269 -2.3039734 -1.6017164 -379.82586 0 484900 -379.82586 -379.82586 -0.51662495 -0.94224547 -0.69008515 0.082455766 -379.82586 0 485000 -379.82586 -379.82586 0.0010977584 0.0064734567 0.017561046 -0.020741228 -379.82586 0 485100 -379.82586 -379.82586 0.00075666913 0.00039800577 0.00083100192 0.0010409997 -379.82586 0 485200 -379.82586 -379.82586 7.9687548e-06 6.6371487e-06 6.5011731e-07 1.6618998e-05 -379.82586 0 485300 -379.82586 -379.82586 -2.5103351e-08 -2.4437565e-07 8.5313683e-07 -6.8407124e-07 -379.82586 0 485382 -379.82586 -379.82586 -7.5073324e-09 -7.8030676e-09 -3.1038212e-09 -1.1615108e-08 -379.82586 0 Loop time of 2.00775 on 1 procs for 832 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 = -379.824198602 -379.825859876 -379.825859876 Force two-norm initial, final = 0.529577 1.58666e-11 Force max component initial, final = 0.420474 1.01465e-11 Final line search alpha, max atom move = 1 1.01465e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7728 | 1.7728 | 1.7728 | 0.0 | 88.30 Neigh | 0.059604 | 0.059604 | 0.059604 | 0.0 | 2.97 Comm | 0.034489 | 0.034489 | 0.034489 | 0.0 | 1.72 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.04 Other | | 0.1397 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 485382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485382 -379.72068 -379.72068 109.66181 -192.33215 43.630429 477.68715 -379.72068 0 485400 -379.72221 -379.72221 2.0709806 16.290658 -10.97269 0.89497306 -379.72221 0 485500 -379.72238 -379.72238 -1.585573 0.94390015 -2.4064075 -3.2942115 -379.72238 0 485600 -379.72238 -379.72238 -1.35973 -1.3327722 -1.310105 -1.4363128 -379.72238 0 485700 -379.72238 -379.72238 0.048279563 0.045273891 -0.030338121 0.12990292 -379.72238 0 485800 -379.72238 -379.72238 0.00012914711 -0.0024255198 0.00041943246 0.0023935286 -379.72238 0 485900 -379.72238 -379.72238 4.1238665e-06 4.0950914e-06 4.8831786e-06 3.3933296e-06 -379.72238 0 486000 -379.72238 -379.72238 1.1506245e-07 1.9446555e-07 3.6521746e-08 1.1420005e-07 -379.72238 0 486078 -379.72238 -379.72238 -1.3502142e-08 -5.4720462e-09 -6.168696e-10 -3.4417509e-08 -379.72238 0 Loop time of 1.99176 on 1 procs for 696 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 = -379.720681795 -379.722380893 -379.722380893 Force two-norm initial, final = 0.472203 3.06463e-11 Force max component initial, final = 0.417386 3.00705e-11 Final line search alpha, max atom move = 1 3.00705e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7386 | 1.7386 | 1.7386 | 0.0 | 87.29 Neigh | 0.067264 | 0.067264 | 0.067264 | 0.0 | 3.38 Comm | 0.029735 | 0.029735 | 0.029735 | 0.0 | 1.49 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.04 Other | | 0.1552 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 486078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486078 -379.63531 -379.63531 100.9635 -163.78459 36.996691 429.67838 -379.63531 0 486100 -379.63651 -379.63651 38.522854 32.325989 18.033256 65.209319 -379.63651 0 486200 -379.63663 -379.63663 -0.81765268 -9.5566472 5.576188 1.5275012 -379.63663 0 486300 -379.63663 -379.63663 -0.0031205862 0.077625984 0.070105323 -0.15709307 -379.63663 0 486400 -379.63663 -379.63663 0.0014430274 0.00093432408 0.0019614159 0.0014333423 -379.63663 0 486500 -379.63663 -379.63663 4.8538652e-08 4.3605917e-08 3.9791638e-08 6.2218402e-08 -379.63663 0 486600 -379.63663 -379.63663 -9.4445355e-09 1.4059531e-08 -3.7886514e-08 -4.5066243e-09 -379.63663 0 486608 -379.63663 -379.63663 -3.6408543e-09 -2.2450874e-09 -1.1121533e-08 2.444058e-09 -379.63663 0 Loop time of 1.84962 on 1 procs for 530 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 = -379.635307971 -379.636627711 -379.636627711 Force two-norm initial, final = 0.419604 1.12889e-11 Force max component initial, final = 0.375497 9.72041e-12 Final line search alpha, max atom move = 1 9.72041e-12 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6715 | 1.6715 | 1.6715 | 0.0 | 90.37 Neigh | 0.04822 | 0.04822 | 0.04822 | 0.0 | 2.61 Comm | 0.023935 | 0.023935 | 0.023935 | 0.0 | 1.29 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.04 Other | | 0.1051 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 486608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486608 -379.57039 -379.57039 22.268813 -300.21364 37.473122 329.54695 -379.57039 0 486700 -379.57106 -379.57106 -0.68544976 -1.6579452 -2.207681 1.8092769 -379.57106 0 486800 -379.57107 -379.57107 -0.35496196 0.48984564 -0.77558905 -0.77914247 -379.57107 0 486900 -379.57107 -379.57107 -0.23782427 -0.37161407 0.063006946 -0.40486567 -379.57107 0 487000 -379.57107 -379.57107 -0.010471326 -0.020555931 -0.00018126998 -0.010676778 -379.57107 0 487100 -379.57107 -379.57107 -2.6586354e-06 -3.1295683e-06 -1.6749584e-06 -3.1713793e-06 -379.57107 0 487200 -379.57107 -379.57107 -5.2449556e-08 -7.1569792e-08 -1.1599991e-07 3.0221031e-08 -379.57107 0 487285 -379.57107 -379.57107 4.9900327e-10 -1.5976177e-09 3.544044e-09 -4.4941648e-10 -379.57107 0 Loop time of 1.62846 on 1 procs for 677 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 = -379.570393509 -379.571074596 -379.571074596 Force two-norm initial, final = 0.398416 4.8702e-12 Force max component initial, final = 0.288038 3.09773e-12 Final line search alpha, max atom move = 1 3.09773e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4082 | 1.4082 | 1.4082 | 0.0 | 86.47 Neigh | 0.057463 | 0.057463 | 0.057463 | 0.0 | 3.53 Comm | 0.046767 | 0.046767 | 0.046767 | 0.0 | 2.87 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.05 Other | | 0.1151 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 68 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487285 -379.52604 -379.52604 3.7164859 -286.28352 37.369369 260.06361 -379.52604 0 487300 -379.5263 -379.5263 11.659676 -40.385753 -28.91715 104.28193 -379.5263 0 487400 -379.52637 -379.52637 0.87619124 0.95373869 1.1125844 0.56225061 -379.52637 0 487500 -379.52637 -379.52637 -0.22146603 -0.71882981 0.11891643 -0.064484691 -379.52637 0 487600 -379.52637 -379.52637 -0.0017304424 0.0045961606 0.010652162 -0.02043965 -379.52637 0 487700 -379.52637 -379.52637 0.00076868782 0.00062095249 0.0018526429 -0.00016753194 -379.52637 0 487776 -379.52637 -379.52637 4.690319e-07 5.0815155e-07 1.7827618e-06 -8.8381764e-07 -379.52637 0 Loop time of 1.02829 on 1 procs for 491 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 = -379.52604042 -379.526371821 -379.526371821 Force two-norm initial, final = 0.342687 3.59471e-09 Force max component initial, final = 0.250245 1.55835e-09 Final line search alpha, max atom move = 1 1.55835e-09 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8733 | 0.8733 | 0.8733 | 0.0 | 84.93 Neigh | 0.033628 | 0.033628 | 0.033628 | 0.0 | 3.27 Comm | 0.063103 | 0.063103 | 0.063103 | 0.0 | 6.14 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.05 Other | | 0.0576 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487776 -379.505 -379.505 47.069569 -107.57381 30.492555 218.28996 -379.505 0 487800 -379.50514 -379.50514 -4.1226257 0.12527649 -8.3529229 -4.1402306 -379.50514 0 487900 -379.50517 -379.50517 -0.26851968 -1.0603688 -0.19756122 0.45237097 -379.50517 0 488000 -379.50517 -379.50517 0.01572587 0.017453359 0.0031993185 0.026524932 -379.50517 0 488100 -379.50517 -379.50517 -0.0061786547 0.017091361 0.0027175778 -0.038344903 -379.50517 0 488200 -379.50517 -379.50517 4.9837936e-05 0.00015444437 0.0010115246 -0.0010164552 -379.50517 0 488300 -379.50517 -379.50517 3.4161824e-08 -1.7694982e-07 4.2977549e-07 -1.503402e-07 -379.50517 0 488400 -379.50517 -379.50517 4.3160695e-09 5.1409924e-10 1.2694585e-08 -2.6047532e-10 -379.50517 0 488455 -379.50517 -379.50517 1.7423576e-09 6.8171897e-10 2.4245596e-09 2.1207943e-09 -379.50517 0 Loop time of 1.50026 on 1 procs for 679 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 = -379.505003372 -379.505165374 -379.505165374 Force two-norm initial, final = 0.216041 4.12863e-12 Force max component initial, final = 0.190822 2.11961e-12 Final line search alpha, max atom move = 1 2.11961e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3565 | 1.3565 | 1.3565 | 0.0 | 90.42 Neigh | 0.022817 | 0.022817 | 0.022817 | 0.0 | 1.52 Comm | 0.027096 | 0.027096 | 0.027096 | 0.0 | 1.81 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.05 Other | | 0.09295 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 488455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488455 -379.50935 -379.50935 93.68177 102.75035 18.684974 159.60999 -379.50935 0 488500 -379.5094 -379.5094 1.0077154 2.5055521 -0.87675434 1.3943486 -379.5094 0 488600 -379.50941 -379.50941 0.57808643 0.55748551 0.8216992 0.35507459 -379.50941 0 488700 -379.50941 -379.50941 0.010205007 -0.10869352 0.12469944 0.014609095 -379.50941 0 488728 -379.50941 -379.50941 -0.00099390933 -0.032537689 -0.015834605 0.045390567 -379.50941 0 Loop time of 0.61374 on 1 procs for 273 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 = -379.509348426 -379.509408721 -379.509408721 Force two-norm initial, final = 0.167508 5.10806e-05 Force max component initial, final = 0.139537 3.96825e-05 Final line search alpha, max atom move = 1 3.96825e-05 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5473 | 0.5473 | 0.5473 | 0.0 | 89.17 Neigh | 0.011733 | 0.011733 | 0.011733 | 0.0 | 1.91 Comm | 0.023656 | 0.023656 | 0.023656 | 0.0 | 3.85 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.05 Other | | 0.03068 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 488728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488728 -379.53874 -379.53874 104.55086 255.18983 9.2468998 49.215859 -379.53874 0 488800 -379.53881 -379.53881 0.40045756 1.5303846 1.3794995 -1.7085114 -379.53881 0 488900 -379.53881 -379.53881 -0.30367379 -0.25856429 -0.21612068 -0.4363364 -379.53881 0 489000 -379.53881 -379.53881 -0.002000724 -0.0094285368 -0.00025346566 0.0036798304 -379.53881 0 489035 -379.53881 -379.53881 0.0041256177 0.010204902 0.0018374443 0.00033450661 -379.53881 0 Loop time of 0.553909 on 1 procs for 307 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 = -379.538738518 -379.538809011 -379.538809011 Force two-norm initial, final = 0.229196 9.12691e-06 Force max component initial, final = 0.223115 8.92157e-06 Final line search alpha, max atom move = 1 8.92157e-06 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4889 | 0.4889 | 0.4889 | 0.0 | 88.26 Neigh | 0.015428 | 0.015428 | 0.015428 | 0.0 | 2.79 Comm | 0.012679 | 0.012679 | 0.012679 | 0.0 | 2.29 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.06 Other | | 0.03649 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 489035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489035 -379.59179 -379.59179 32.271807 238.65187 0.40841161 -142.24486 -379.59179 0 489100 -379.59225 -379.59225 -1.1208285 -1.5937248 -0.32180441 -1.4469563 -379.59225 0 489200 -379.59226 -379.59226 0.57128158 -0.16367741 0.86853701 1.0089851 -379.59226 0 489300 -379.59226 -379.59226 -0.034972594 -0.028650873 -0.056548247 -0.019718661 -379.59226 0 489400 -379.59226 -379.59226 0.011798229 0.041495874 0.014860409 -0.020961596 -379.59226 0 489500 -379.59226 -379.59226 4.0083908e-05 9.3659814e-05 5.0715691e-06 2.1520342e-05 -379.59226 0 489600 -379.59226 -379.59226 -1.2539072e-06 -2.0438658e-06 -1.0153794e-06 -7.0247657e-07 -379.59226 0 489700 -379.59226 -379.59226 5.9456635e-08 1.7249898e-09 9.8532924e-08 7.811199e-08 -379.59226 0 489724 -379.59226 -379.59226 4.5204685e-09 3.5861011e-09 5.728223e-09 4.2470814e-09 -379.59226 0 Loop time of 2.37133 on 1 procs for 689 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.59178831 -379.592259242 -379.592259242 Force two-norm initial, final = 0.251624 7.59244e-12 Force max component initial, final = 0.208667 5.00832e-12 Final line search alpha, max atom move = 1 5.00832e-12 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0705 | 2.0705 | 2.0705 | 0.0 | 87.31 Neigh | 0.042142 | 0.042142 | 0.042142 | 0.0 | 1.78 Comm | 0.06037 | 0.06037 | 0.06037 | 0.0 | 2.55 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.016954 | 0.016954 | 0.016954 | 0.0 | 0.71 Other | | 0.1812 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 Neighbor list builds = 36 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489724 -379.66924 -379.66924 -109.40409 74.380831 -17.203596 -385.38951 -379.66924 0 489800 -379.67079 -379.67079 7.3418958 19.619451 20.3068 -17.900563 -379.67079 0 489900 -379.67084 -379.67084 -14.585666 -16.745253 -18.830594 -8.1811488 -379.67084 0 490000 -379.67085 -379.67085 -1.2570831 0.11858057 1.3534435 -5.2432733 -379.67085 0 490100 -379.67085 -379.67085 0.15907669 -0.027234679 0.26013912 0.24432563 -379.67085 0 490200 -379.67085 -379.67085 0.19399258 0.097272767 0.22312521 0.26157977 -379.67085 0 490300 -379.67085 -379.67085 0.016199352 0.024357149 0.0043306387 0.019910268 -379.67085 0 490400 -379.67085 -379.67085 0.00095819067 -0.00018742837 0.0029442401 0.00011776025 -379.67085 0 490500 -379.67085 -379.67085 0.0001092583 0.00010935483 0.00012665607 9.1764003e-05 -379.67085 0 490573 -379.67085 -379.67085 1.0478217e-06 1.091042e-06 -2.3449272e-07 2.2869157e-06 -379.67085 0 Loop time of 2.90434 on 1 procs for 849 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.669243231 -379.670848208 -379.670848208 Force two-norm initial, final = 0.362148 2.39319e-09 Force max component initial, final = 0.336943 1.99952e-09 Final line search alpha, max atom move = 1 1.99952e-09 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3856 | 2.3856 | 2.3856 | 0.0 | 82.14 Neigh | 0.242 | 0.242 | 0.242 | 0.0 | 8.33 Comm | 0.044476 | 0.044476 | 0.044476 | 0.0 | 1.53 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.0010304 | 0.0010304 | 0.0010304 | 0.0 | 0.04 Other | | 0.231 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 Neighbor list builds = 188 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490573 -379.77116 -379.77116 -160.16331 96.779881 -43.81449 -533.45532 -379.77116 0 490600 -379.77341 -379.77341 -17.16896 -23.14221 -12.460396 -15.904276 -379.77341 0 490700 -379.77361 -379.77361 0.71990779 -0.22256193 1.4262276 0.95605771 -379.77361 0 490800 -379.77361 -379.77361 0.61505979 -0.18377331 1.0739822 0.95497052 -379.77361 0 490900 -379.77362 -379.77362 0.32888421 0.54688702 0.23738051 0.20238509 -379.77362 0 491000 -379.77362 -379.77362 0.28832536 -0.26126837 0.61347843 0.51276601 -379.77362 0 491100 -379.77362 -379.77362 0.00011288061 -0.00095545391 0.0011073969 0.00018669884 -379.77362 0 491189 -379.77362 -379.77362 -0.00063221158 -0.00081561828 -0.0004668449 -0.00061417155 -379.77362 0 Loop time of 2.13345 on 1 procs for 616 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 = -379.771163614 -379.773615313 -379.773615313 Force two-norm initial, final = 0.496928 1.19571e-06 Force max component initial, final = 0.466277 7.12638e-07 Final line search alpha, max atom move = 1 7.12638e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8459 | 1.8459 | 1.8459 | 0.0 | 86.52 Neigh | 0.053003 | 0.053003 | 0.053003 | 0.0 | 2.48 Comm | 0.044806 | 0.044806 | 0.044806 | 0.0 | 2.10 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.04 Other | | 0.1888 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 491189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491189 -379.8901 -379.8901 -107.35287 283.88915 -60.709171 -545.23859 -379.8901 0 491200 -379.89179 -379.89179 -74.545872 -273.00541 -215.39562 264.76342 -379.89179 0 491300 -379.89238 -379.89238 -1.3038787 -2.7739656 -2.4395285 1.3018579 -379.89238 0 491400 -379.89239 -379.89239 3.1745976 3.7954834 1.209001 4.5193084 -379.89239 0 491500 -379.89239 -379.89239 0.27965837 0.77632565 0.3732245 -0.31057505 -379.89239 0 491600 -379.89239 -379.89239 -0.0014587647 -0.042714318 0.0005427926 0.037795231 -379.89239 0 491700 -379.89239 -379.89239 -3.3779083e-05 0.00036934353 -0.0010810144 0.0006103336 -379.89239 0 491744 -379.89239 -379.89239 0.00033626496 0.00015991591 0.00049241488 0.0003564641 -379.89239 0 Loop time of 1.60551 on 1 procs for 555 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 = -379.89010069 -379.8923859 -379.8923859 Force two-norm initial, final = 0.559198 5.50649e-07 Force max component initial, final = 0.476437 4.30225e-07 Final line search alpha, max atom move = 1 4.30225e-07 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3742 | 1.3742 | 1.3742 | 0.0 | 85.59 Neigh | 0.10135 | 0.10135 | 0.10135 | 0.0 | 6.31 Comm | 0.024382 | 0.024382 | 0.024382 | 0.0 | 1.52 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.04 Other | | 0.1048 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 491744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491744 -380.01324 -380.01324 -16.425051 464.10351 -56.050524 -457.32813 -380.01324 0 491800 -380.01474 -380.01474 -2.6570749 32.419358 -32.551101 -7.8394818 -380.01474 0 491900 -380.01478 -380.01478 0.25131498 -0.89598657 1.1638767 0.48605482 -380.01478 0 492000 -380.01478 -380.01478 0.79928388 0.32921549 2.4563696 -0.38773339 -380.01478 0 492100 -380.01478 -380.01478 0.042226249 0.65999293 0.14407322 -0.67738741 -380.01478 0 492200 -380.01478 -380.01478 -0.00081646354 -0.01272146 0.0093651778 0.0009068916 -380.01478 0 492300 -380.01478 -380.01478 -0.0007167907 -0.010803101 0.0063988134 0.0022539156 -380.01478 0 492400 -380.01478 -380.01478 -0.00069311675 -0.00067623564 -0.00062080405 -0.00078231055 -380.01478 0 492500 -380.01478 -380.01478 2.017463e-06 2.0693481e-05 1.3326071e-05 -2.7967163e-05 -380.01478 0 492582 -380.01478 -380.01478 7.376703e-08 6.981303e-08 3.0468301e-08 1.2101976e-07 -380.01478 0 Loop time of 2.13049 on 1 procs for 838 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 = -380.013240569 -380.014780668 -380.014780668 Force two-norm initial, final = 0.584855 1.2595e-10 Force max component initial, final = 0.405457 1.05749e-10 Final line search alpha, max atom move = 1 1.05749e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9177 | 1.9177 | 1.9177 | 0.0 | 90.01 Neigh | 0.062346 | 0.062346 | 0.062346 | 0.0 | 2.93 Comm | 0.035686 | 0.035686 | 0.035686 | 0.0 | 1.68 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.04 Other | | 0.1136 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 492582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492582 -380.1286 -380.1286 30.574805 480.05835 -56.890362 -331.44358 -380.1286 0 492600 -380.12932 -380.12932 -41.940259 -3.3684391 -42.715563 -79.736776 -380.12932 0 492700 -380.12941 -380.12941 1.905721 -0.058435307 -1.4166721 7.1922705 -380.12941 0 492800 -380.12941 -380.12941 -0.073857137 0.55672645 -0.077088481 -0.70120938 -380.12941 0 492900 -380.12941 -380.12941 -0.0001424106 0.014430883 0.048062611 -0.062920726 -380.12941 0 493000 -380.12941 -380.12941 -0.021754572 -0.012217738 -0.030401599 -0.02264438 -380.12941 0 493100 -380.12941 -380.12941 -4.4857061e-06 1.5619741e-05 -7.4053456e-07 -2.8336325e-05 -380.12941 0 493200 -380.12941 -380.12941 -4.1760614e-07 -3.7065607e-06 3.652723e-06 -1.1989807e-06 -380.12941 0 493300 -380.12941 -380.12941 -1.1526034e-07 -6.3903814e-08 -1.4344624e-07 -1.3843097e-07 -380.12941 0 493353 -380.12941 -380.12941 6.6281378e-09 5.5475455e-09 9.9480394e-09 4.3888286e-09 -380.12941 0 Loop time of 2.23816 on 1 procs for 771 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 = -380.128603159 -380.129407251 -380.129407251 Force two-norm initial, final = 0.520305 1.11382e-11 Force max component initial, final = 0.419359 8.69133e-12 Final line search alpha, max atom move = 1 8.69133e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0349 | 2.0349 | 2.0349 | 0.0 | 90.92 Neigh | 0.028162 | 0.028162 | 0.028162 | 0.0 | 1.26 Comm | 0.04302 | 0.04302 | 0.04302 | 0.0 | 1.92 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.04 Other | | 0.131 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 Neighbor list builds = 40 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493353 -380.22888 -380.22888 41.673449 391.39836 -50.928036 -215.44998 -380.22888 0 493400 -380.22919 -380.22919 -3.1424617 -14.431389 9.0680886 -4.0640851 -380.22919 0 493500 -380.2292 -380.2292 -5.0310839 -6.1771951 -4.1701565 -4.7459001 -380.2292 0 493600 -380.2292 -380.2292 0.13882903 0.20052204 -0.14532468 0.36128974 -380.2292 0 493700 -380.2292 -380.2292 -0.0060042248 0.0097088011 0.022098871 -0.049820346 -380.2292 0 493800 -380.2292 -380.2292 0.00031001271 -0.00079716849 0.0010964802 0.00063072643 -380.2292 0 493900 -380.2292 -380.2292 -2.1756688e-07 -7.398883e-06 8.6212242e-06 -1.8750418e-06 -380.2292 0 494000 -380.2292 -380.2292 -1.2681148e-09 3.8775672e-09 -6.3929138e-10 -7.0426201e-09 -380.2292 0 494100 -380.2292 -380.2292 6.7275534e-11 2.7940833e-09 -5.3756091e-09 2.7833524e-09 -380.2292 0 494200 -380.2292 -380.2292 8.5409796e-09 -1.0057937e-09 1.3069949e-08 1.3558784e-08 -380.2292 0 494255 -380.2292 -380.2292 7.187719e-09 1.0914966e-08 4.8485113e-09 5.7996791e-09 -380.2292 0 Loop time of 2.13009 on 1 procs for 902 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 = -380.228878565 -380.229203291 -380.229203291 Force two-norm initial, final = 0.39688 1.20177e-11 Force max component initial, final = 0.341904 9.53213e-12 Final line search alpha, max atom move = 1 9.53213e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9181 | 1.9181 | 1.9181 | 0.0 | 90.05 Neigh | 0.018609 | 0.018609 | 0.018609 | 0.0 | 0.87 Comm | 0.034695 | 0.034695 | 0.034695 | 0.0 | 1.63 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.05 Other | | 0.1575 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 494255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494255 -380.31088 -380.31088 38.039662 310.77549 -12.129254 -184.52725 -380.31088 0 494300 -380.31105 -380.31105 2.1759204 -2.0953616 -7.8271926 16.450315 -380.31105 0 494400 -380.31106 -380.31106 -0.39128716 0.93050157 -0.13680651 -1.9675565 -380.31106 0 494500 -380.31106 -380.31106 -0.0043846904 -0.060249849 -0.025367418 0.072463196 -380.31106 0 494600 -380.31106 -380.31106 0.013020869 0.011134419 0.021758222 0.006169968 -380.31106 0 494647 -380.31106 -380.31106 -0.00035362381 -0.0043803745 0.0086938083 -0.0053743053 -380.31106 0 Loop time of 0.964804 on 1 procs for 392 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 = -380.310883181 -380.311057956 -380.311057956 Force two-norm initial, final = 0.317832 1.14029e-05 Force max component initial, final = 0.271478 7.5951e-06 Final line search alpha, max atom move = 1 7.5951e-06 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77051 | 0.77051 | 0.77051 | 0.0 | 79.86 Neigh | 0.082288 | 0.082288 | 0.082288 | 0.0 | 8.53 Comm | 0.032893 | 0.032893 | 0.032893 | 0.0 | 3.41 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.05 Other | | 0.07857 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 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 : 494647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494647 -380.37436 -380.37436 12.117881 207.26279 40.984627 -211.89378 -380.37436 0 494700 -380.37452 -380.37452 -9.0302936 -10.919138 1.9437091 -18.115452 -380.37452 0 494800 -380.37453 -380.37453 0.8125146 1.7342922 -0.42129758 1.1245492 -380.37453 0 494900 -380.37453 -380.37453 -0.065190456 -0.056679358 0.079726304 -0.21861831 -380.37453 0 495000 -380.37453 -380.37453 0.001055035 0.037302331 -0.023927517 -0.010209709 -380.37453 0 495100 -380.37453 -380.37453 -0.00019209249 -0.00019906101 -0.00017880715 -0.00019840932 -380.37453 0 495108 -380.37453 -380.37453 -2.6411449e-05 -9.4518165e-06 -6.6011044e-05 -3.7714868e-06 -380.37453 0 Loop time of 1.61651 on 1 procs for 461 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 = -380.374360079 -380.374530575 -380.374530575 Force two-norm initial, final = 0.263189 8.07487e-08 Force max component initial, final = 0.185101 5.76644e-08 Final line search alpha, max atom move = 1 5.76644e-08 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4142 | 1.4142 | 1.4142 | 0.0 | 87.48 Neigh | 0.069761 | 0.069761 | 0.069761 | 0.0 | 4.32 Comm | 0.037278 | 0.037278 | 0.037278 | 0.0 | 2.31 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.03 Other | | 0.09461 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 495108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495108 -380.41959 -380.41959 -11.660483 82.254764 98.88488 -216.12109 -380.41959 0 495200 -380.41976 -380.41976 2.6337896 13.194304 -1.6480857 -3.6448493 -380.41976 0 495300 -380.41976 -380.41976 0.08491225 -0.11583419 -0.46157277 0.83214371 -380.41976 0 495400 -380.41976 -380.41976 0.006642695 0.063265429 -0.11912566 0.075788312 -380.41976 0 495477 -380.41976 -380.41976 -7.9972037e-05 -0.00093016636 0.00050322539 0.00018702486 -380.41976 0 Loop time of 1.01542 on 1 procs for 369 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 = -380.419590515 -380.419760817 -380.419760817 Force two-norm initial, final = 0.221823 3.32918e-06 Force max component initial, final = 0.188791 8.12456e-07 Final line search alpha, max atom move = 1 8.12456e-07 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89167 | 0.89167 | 0.89167 | 0.0 | 87.81 Neigh | 0.059916 | 0.059916 | 0.059916 | 0.0 | 5.90 Comm | 0.016747 | 0.016747 | 0.016747 | 0.0 | 1.65 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.04 Other | | 0.04658 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 47 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 : 495477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495477 -380.44604 -380.44604 -15.933205 -37.29947 158.19496 -168.69511 -380.44604 0 495500 -380.44614 -380.44614 -3.3524996 -4.2874597 -7.2534035 1.4833645 -380.44614 0 495600 -380.44616 -380.44616 1.9186226 1.6054032 1.7288857 2.4215788 -380.44616 0 495700 -380.44616 -380.44616 -0.45894992 -0.24232365 -0.60475562 -0.52977048 -380.44616 0 495800 -380.44616 -380.44616 -0.0010028107 -0.00057156976 -0.0021949941 -0.00024186837 -380.44616 0 495900 -380.44616 -380.44616 -6.0425723e-07 3.600127e-06 3.4402487e-06 -8.8531474e-06 -380.44616 0 495978 -380.44616 -380.44616 1.0312368e-08 -4.9806071e-08 6.874792e-08 1.1995255e-08 -380.44616 0 Loop time of 1.1387 on 1 procs for 501 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 = -380.446041605 -380.446161049 -380.446161049 Force two-norm initial, final = 0.206313 7.90363e-11 Force max component initial, final = 0.147357 6.00438e-11 Final line search alpha, max atom move = 1 6.00438e-11 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99328 | 0.99328 | 0.99328 | 0.0 | 87.23 Neigh | 0.02589 | 0.02589 | 0.02589 | 0.0 | 2.27 Comm | 0.021267 | 0.021267 | 0.021267 | 0.0 | 1.87 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.06 Other | | 0.09748 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 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 : 495978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495978 -380.45255 -380.45255 -7.2604154 -148.51271 214.16744 -87.43597 -380.45255 0 496000 -380.45261 -380.45261 -7.9542465 -28.626989 2.8843297 1.8799199 -380.45261 0 496100 -380.45262 -380.45262 3.6184752 1.7642744 7.3066456 1.7845055 -380.45262 0 496200 -380.45262 -380.45262 0.042451847 0.28116799 0.050373609 -0.20418605 -380.45262 0 496300 -380.45262 -380.45262 0.013097005 0.11934599 -0.037289319 -0.042765658 -380.45262 0 496400 -380.45262 -380.45262 -0.00084835312 0.009289901 -0.0066553729 -0.0051795875 -380.45262 0 496500 -380.45262 -380.45262 -2.6325532e-06 4.0343863e-05 4.6647405e-05 -9.4888928e-05 -380.45262 0 496600 -380.45262 -380.45262 -2.7613765e-08 -2.9706906e-08 5.1198136e-09 -5.8254203e-08 -380.45262 0 496700 -380.45262 -380.45262 1.2212947e-09 -1.8936055e-09 1.005422e-08 -4.4967299e-09 -380.45262 0 496756 -380.45262 -380.45262 -7.2603185e-09 -1.2691702e-08 -1.1936153e-08 2.8469002e-09 -380.45262 0 Loop time of 2.18124 on 1 procs for 778 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 = -380.452552724 -380.452617248 -380.452617248 Force two-norm initial, final = 0.240813 1.65394e-11 Force max component initial, final = 0.187072 1.10872e-11 Final line search alpha, max atom move = 1 1.10872e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9449 | 1.9449 | 1.9449 | 0.0 | 89.17 Neigh | 0.035477 | 0.035477 | 0.035477 | 0.0 | 1.63 Comm | 0.053257 | 0.053257 | 0.053257 | 0.0 | 2.44 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.04 Other | | 0.1466 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 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 : 496756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496756 -380.43768 -380.43768 10.460394 -231.85625 253.09045 10.146979 -380.43768 0 496800 -380.43772 -380.43772 -1.1987228 -1.4985722 -0.38257361 -1.7150226 -380.43772 0 496900 -380.43773 -380.43773 -0.067022141 0.022877524 -0.16200945 -0.061934492 -380.43773 0 496986 -380.43773 -380.43773 -0.048120152 -0.027044152 -0.072091531 -0.045224772 -380.43773 0 Loop time of 0.691045 on 1 procs for 230 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 = -380.437675829 -380.437725722 -380.437725722 Force two-norm initial, final = 0.300116 8.11687e-05 Force max component initial, final = 0.221068 6.29582e-05 Final line search alpha, max atom move = 1 6.29582e-05 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65025 | 0.65025 | 0.65025 | 0.0 | 94.10 Neigh | 0.0050595 | 0.0050595 | 0.0050595 | 0.0 | 0.73 Comm | 0.0088897 | 0.0088897 | 0.0088897 | 0.0 | 1.29 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.01 Modify | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.04 Other | | 0.02653 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36002 ave 36002 max 36002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36002 Ave neighs/atom = 310.362 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 : 496986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496986 -380.40021 -380.40021 22.499982 -290.91147 253.25881 105.15261 -380.40021 0 497000 -380.40028 -380.40028 -17.397314 -17.652439 3.7039974 -38.243501 -380.40028 0 497100 -380.40028 -380.40028 -2.8876312 -4.4507289 -1.4554594 -2.7567052 -380.40028 0 497200 -380.40028 -380.40028 0.40543154 0.46782597 1.1120673 -0.36359868 -380.40028 0 497300 -380.40028 -380.40028 -0.39232384 -0.5564336 -0.52068135 -0.09985658 -380.40028 0 497400 -380.40028 -380.40028 0.033747747 0.048011226 0.02208443 0.031147587 -380.40028 0 497409 -380.40028 -380.40028 0.15235877 0.21991771 0.16968866 0.067469932 -380.40028 0 Loop time of 1.21981 on 1 procs for 423 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 = -380.400207725 -380.400282844 -380.400282844 Force two-norm initial, final = 0.349373 0.000250168 Force max component initial, final = 0.254104 0.000192141 Final line search alpha, max atom move = 1 0.000192141 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0843 | 1.0843 | 1.0843 | 0.0 | 88.89 Neigh | 0.010148 | 0.010148 | 0.010148 | 0.0 | 0.83 Comm | 0.032751 | 0.032751 | 0.032751 | 0.0 | 2.68 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.04 Other | | 0.09195 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36002 ave 36002 max 36002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36002 Ave neighs/atom = 310.362 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 : 497409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497409 -380.34091 -380.34091 7.8696348 -364.90477 193.88781 194.62587 -380.34091 0 497500 -380.34105 -380.34105 -0.88007613 -2.9998885 0.27075019 0.088909925 -380.34105 0 497600 -380.34105 -380.34105 -0.63368031 0.73590568 -1.9363424 -0.70060417 -380.34105 0 497700 -380.34105 -380.34105 0.31972416 0.54899873 0.34414524 0.066028524 -380.34105 0 497800 -380.34105 -380.34105 0.00081586705 -0.0017454575 -0.0056691447 0.0098622034 -380.34105 0 497803 -380.34105 -380.34105 -0.00018425938 0.0025019301 -0.0014602634 -0.0015944448 -380.34105 0 Loop time of 0.724766 on 1 procs for 394 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.340909427 -380.341050096 -380.341050096 Force two-norm initial, final = 0.399596 1.46736e-05 Force max component initial, final = 0.31874 4.28448e-06 Final line search alpha, max atom move = 1 4.28448e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63534 | 0.63534 | 0.63534 | 0.0 | 87.66 Neigh | 0.024925 | 0.024925 | 0.024925 | 0.0 | 3.44 Comm | 0.016657 | 0.016657 | 0.016657 | 0.0 | 2.30 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.06 Other | | 0.04731 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497803 -380.26391 -380.26391 -13.444447 -441.33474 99.004459 301.99694 -380.26391 0 497900 -380.26423 -380.26423 -7.9492952 3.419849 -16.389823 -10.877912 -380.26423 0 498000 -380.26423 -380.26423 -0.8641195 -2.4603753 -1.2054378 1.0734546 -380.26423 0 498100 -380.26423 -380.26423 -0.014772229 0.028943052 -0.02397847 -0.04928127 -380.26423 0 498167 -380.26423 -380.26423 -0.0078309339 -0.0083263612 -0.0082511301 -0.0069153104 -380.26423 0 Loop time of 1.28077 on 1 procs for 364 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 = -380.263905188 -380.264231184 -380.264231184 Force two-norm initial, final = 0.477364 1.42902e-05 Force max component initial, final = 0.385503 7.27515e-06 Final line search alpha, max atom move = 1 7.27515e-06 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.059 | 1.059 | 1.059 | 0.0 | 82.69 Neigh | 0.13288 | 0.13288 | 0.13288 | 0.0 | 10.37 Comm | 0.016879 | 0.016879 | 0.016879 | 0.0 | 1.32 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.03 Other | | 0.0715 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 Neighbor list builds = 65 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 : 498167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498167 -380.17568 -380.17568 -4.6115313 -465.67881 32.05519 419.78902 -380.17568 0 498200 -380.17635 -380.17635 -4.699583 -2.6493239 -6.579272 -4.8701532 -380.17635 0 498300 -380.17638 -380.17638 -4.1167816 -4.1000139 -10.073081 1.8227498 -380.17638 0 498400 -380.17639 -380.17639 -3.5095417 -3.5984493 -1.9107815 -5.0193943 -380.17639 0 498500 -380.17639 -380.17639 -0.071676437 -0.76908811 0.38822037 0.16583842 -380.17639 0 498600 -380.17639 -380.17639 -0.020370168 0.13558108 -0.05197596 -0.14471562 -380.17639 0 498700 -380.17639 -380.17639 -0.00079545155 -0.0064919694 -0.0083658113 0.012471426 -380.17639 0 498800 -380.17639 -380.17639 0.027017993 0.033205912 0.021656407 0.02619166 -380.17639 0 498900 -380.17639 -380.17639 1.4506087e-05 2.8041419e-05 -6.4614238e-05 8.0091079e-05 -380.17639 0 499000 -380.17639 -380.17639 4.5602892e-08 1.1461398e-06 -9.1254876e-07 -9.6782382e-08 -380.17639 0 499100 -380.17639 -380.17639 -1.4016274e-08 -4.819675e-09 -1.4924936e-08 -2.2304211e-08 -380.17639 0 499144 -380.17639 -380.17639 2.8087721e-09 6.1269904e-10 4.9706709e-10 7.3165502e-09 -380.17639 0 Loop time of 3.34725 on 1 procs for 977 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 = -380.175679479 -380.176387292 -380.176387292 Force two-norm initial, final = 0.554245 7.33266e-12 Force max component initial, final = 0.406764 6.38943e-12 Final line search alpha, max atom move = 1 6.38943e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9291 | 2.9291 | 2.9291 | 0.0 | 87.51 Neigh | 0.058113 | 0.058113 | 0.058113 | 0.0 | 1.74 Comm | 0.065071 | 0.065071 | 0.065071 | 0.0 | 1.94 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.01 Modify | 0.0011263 | 0.0011263 | 0.0011263 | 0.0 | 0.03 Other | | 0.2936 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 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 : 499144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499144 -380.08504 -380.08504 54.425218 -342.90894 19.150547 487.03404 -380.08504 0 499200 -380.08608 -380.08608 10.661028 4.0849635 30.952593 -3.0544722 -380.08608 0 499300 -380.0861 -380.0861 -0.31609988 -2.7095184 0.59920565 1.1620131 -380.0861 0 499400 -380.0861 -380.0861 -0.11730927 0.41696968 -0.085770985 -0.68312652 -380.0861 0 499500 -380.0861 -380.0861 -0.044927273 -0.071219086 -0.13578753 0.072224796 -380.0861 0 499600 -380.0861 -380.0861 0.1349627 0.12975831 0.023938296 0.2511915 -380.0861 0 499680 -380.0861 -380.0861 -0.00060355259 -0.0033922589 -0.00072431474 0.0023059159 -380.0861 0 Loop time of 1.25403 on 1 procs for 536 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 = -380.085038751 -380.086104472 -380.086104472 Force two-norm initial, final = 0.53137 8.06399e-06 Force max component initial, final = 0.425419 2.96388e-06 Final line search alpha, max atom move = 1 2.96388e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0763 | 1.0763 | 1.0763 | 0.0 | 85.83 Neigh | 0.061946 | 0.061946 | 0.061946 | 0.0 | 4.94 Comm | 0.026852 | 0.026852 | 0.026852 | 0.0 | 2.14 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.06 Other | | 0.08798 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 499680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499680 -380.00182 -380.00182 101.50227 -195.44309 32.247739 467.70216 -380.00182 0 499700 -380.00285 -380.00285 58.686905 56.300457 73.839652 45.920605 -380.00285 0 499800 -380.00292 -380.00292 0.29893981 0.59673378 -0.33299422 0.63307987 -380.00292 0 499900 -380.00292 -380.00292 -0.048356873 -0.043075871 -0.053720997 -0.048273751 -380.00292 0 500000 -380.00292 -380.00292 -0.018812875 0.070434792 -0.096828872 -0.030044546 -380.00292 0 500100 -380.00292 -380.00292 0.0026619865 -0.011297981 0.0099547299 0.0093292105 -380.00292 0 500200 -380.00292 -380.00292 5.5453801e-05 0.00014162622 5.5147469e-05 -3.0412291e-05 -380.00292 0 500300 -380.00292 -380.00292 3.5851805e-07 -3.0507154e-06 3.7889305e-06 3.3733907e-07 -380.00292 0 500400 -380.00292 -380.00292 -2.5823158e-07 -1.0334603e-07 -3.9951068e-07 -2.7183803e-07 -380.00292 0 500442 -380.00292 -380.00292 1.3587822e-08 6.6402695e-09 2.484272e-08 9.280476e-09 -380.00292 0 Loop time of 1.65807 on 1 procs for 762 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 = -380.00181671 -380.002924201 -380.002924201 Force two-norm initial, final = 0.457779 2.56874e-11 Force max component initial, final = 0.408554 2.17032e-11 Final line search alpha, max atom move = 1 2.17032e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4733 | 1.4733 | 1.4733 | 0.0 | 88.86 Neigh | 0.043452 | 0.043452 | 0.043452 | 0.0 | 2.62 Comm | 0.034833 | 0.034833 | 0.034833 | 0.0 | 2.10 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.05 Other | | 0.1053 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35943 ave 35943 max 35943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35943 Ave neighs/atom = 309.853 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500442 -379.93258 -379.93258 55.768785 -227.01123 39.80759 354.51 -379.93258 0 500500 -379.93328 -379.93328 -0.94765071 -5.9814492 19.711092 -16.572595 -379.93328 0 500600 -379.93329 -379.93329 -2.3036124 -1.0289142 1.471916 -7.353839 -379.93329 0 500700 -379.93329 -379.93329 0.51333665 0.038609842 0.16577957 1.3356205 -379.93329 0 500800 -379.93329 -379.93329 -0.22775891 -0.73690673 -0.14866793 0.20229793 -379.93329 0 500900 -379.93329 -379.93329 -0.05779111 -0.24347327 0.022601696 0.047498244 -379.93329 0 501000 -379.93329 -379.93329 -0.034928509 -0.063191178 -0.014758766 -0.026835582 -379.93329 0 501100 -379.93329 -379.93329 -0.00044186176 -0.00062897611 -0.00015510833 -0.00054150084 -379.93329 0 501200 -379.93329 -379.93329 -1.1689869e-07 1.0562637e-06 -2.1991093e-06 7.9214957e-07 -379.93329 0 501300 -379.93329 -379.93329 1.6605503e-08 -3.4402751e-09 2.2517846e-08 3.0738937e-08 -379.93329 0 501366 -379.93329 -379.93329 3.4649987e-09 4.3432347e-09 1.3004223e-09 4.751339e-09 -379.93329 0 Loop time of 2.08854 on 1 procs for 924 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 = -379.932582713 -379.933288516 -379.933288516 Force two-norm initial, final = 0.380272 1.08841e-11 Force max component initial, final = 0.309706 4.15038e-12 Final line search alpha, max atom move = 1 4.15038e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8519 | 1.8519 | 1.8519 | 0.0 | 88.67 Neigh | 0.033477 | 0.033477 | 0.033477 | 0.0 | 1.60 Comm | 0.05252 | 0.05252 | 0.05252 | 0.0 | 2.51 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.05 Other | | 0.1494 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501366 -379.87913 -379.87913 -23.7742 -321.66468 33.493891 216.84819 -379.87913 0 501400 -379.8794 -379.8794 4.1000991 -6.2491552 24.764157 -6.2147039 -379.8794 0 501500 -379.87941 -379.87941 3.0503426 1.9091246 3.6164334 3.6254698 -379.87941 0 501600 -379.87941 -379.87941 -0.55831912 -0.89249044 -1.1157071 0.33324021 -379.87941 0 501700 -379.87941 -379.87941 -0.031925221 -0.10683073 -0.13501616 0.14607122 -379.87941 0 501800 -379.87941 -379.87941 0.0004543563 -0.00041955062 0.0038591889 -0.0020765694 -379.87941 0 501900 -379.87941 -379.87941 1.9123186e-05 4.8334552e-05 2.986666e-05 -2.0831654e-05 -379.87941 0 501978 -379.87941 -379.87941 -4.6929712e-10 3.0055783e-08 5.3352942e-08 -8.4816616e-08 -379.87941 0 Loop time of 1.84955 on 1 procs for 612 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 = -379.879126464 -379.879413035 -379.879413035 Force two-norm initial, final = 0.344497 1.22516e-10 Force max component initial, final = 0.281028 7.40919e-11 Final line search alpha, max atom move = 1 7.40919e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6038 | 1.6038 | 1.6038 | 0.0 | 86.71 Neigh | 0.043887 | 0.043887 | 0.043887 | 0.0 | 2.37 Comm | 0.0568 | 0.0568 | 0.0568 | 0.0 | 3.07 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.04 Other | | 0.1443 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 501978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501978 -379.84416 -379.84416 -28.902704 -231.01837 17.284574 127.02568 -379.84416 0 502000 -379.84424 -379.84424 -5.9419391 -1.3594176 -13.715564 -2.7508355 -379.84424 0 502100 -379.84425 -379.84425 0.13609841 -0.50803737 0.50882235 0.40751025 -379.84425 0 502200 -379.84425 -379.84425 -0.065669568 -0.037278377 -0.045430642 -0.11429968 -379.84425 0 502300 -379.84425 -379.84425 0.0080171119 0.010602997 0.010536311 0.0029120282 -379.84425 0 502400 -379.84425 -379.84425 -0.0035275875 -0.0038026486 -0.0036628943 -0.0031172196 -379.84425 0 502500 -379.84425 -379.84425 -0.001847639 -0.0018981088 -0.002170112 -0.0014746961 -379.84425 0 502520 -379.84425 -379.84425 9.3842329e-07 -0.00012962291 6.6394938e-05 6.6043245e-05 -379.84425 0 Loop time of 0.939479 on 1 procs for 542 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.844161191 -379.844250941 -379.844250941 Force two-norm initial, final = 0.232467 2.08781e-07 Force max component initial, final = 0.201833 1.1326e-07 Final line search alpha, max atom move = 1 1.1326e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84893 | 0.84893 | 0.84893 | 0.0 | 90.36 Neigh | 0.0058658 | 0.0058658 | 0.0058658 | 0.0 | 0.62 Comm | 0.020555 | 0.020555 | 0.020555 | 0.0 | 2.19 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.06 Other | | 0.06342 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 502520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502520 -379.83122 -379.83122 -0.57498255 -50.864222 -6.2667438 55.406018 -379.83122 0 502600 -379.83123 -379.83123 -0.75104489 -0.83413381 -0.031053836 -1.387947 -379.83123 0 502700 -379.83123 -379.83123 0.26149164 0.77882829 0.069013759 -0.063367114 -379.83123 0 502800 -379.83123 -379.83123 -0.0040487922 -0.009206495 -0.032575379 0.029635498 -379.83123 0 502900 -379.83123 -379.83123 0.00068116884 -0.0090119094 -0.0057056102 0.016761026 -379.83123 0 503000 -379.83123 -379.83123 0.0055563589 0.0079211399 0.0053253541 0.0034225827 -379.83123 0 503100 -379.83123 -379.83123 0.0028874513 0.0024270475 0.0020173965 0.0042179098 -379.83123 0 503200 -379.83123 -379.83123 1.5195563e-06 -2.922067e-06 4.5974473e-06 2.8832885e-06 -379.83123 0 503300 -379.83123 -379.83123 -2.6082374e-07 -2.8258582e-07 -2.2966678e-07 -2.702186e-07 -379.83123 0 503375 -379.83123 -379.83123 1.1691987e-09 -1.0262143e-10 4.1301659e-11 3.5689159e-09 -379.83123 0 Loop time of 3.06276 on 1 procs for 855 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 = -379.831217834 -379.831227508 -379.831227508 Force two-norm initial, final = 0.066453 4.5485e-12 Force max component initial, final = 0.0484059 3.11791e-12 Final line search alpha, max atom move = 1 3.11791e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7697 | 2.7697 | 2.7697 | 0.0 | 90.43 Neigh | 0.0051601 | 0.0051601 | 0.0051601 | 0.0 | 0.17 Comm | 0.049376 | 0.049376 | 0.049376 | 0.0 | 1.61 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.03 Other | | 0.2373 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 503375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503375 -379.84183 -379.84183 26.11311 130.07752 -27.772984 -23.965205 -379.84183 0 503400 -379.84187 -379.84187 -1.1535439 -5.3506181 1.8413514 0.048635037 -379.84187 0 503500 -379.84187 -379.84187 -0.10260946 2.2394164 -0.26243157 -2.2848132 -379.84187 0 503600 -379.84188 -379.84188 0.70710069 0.29178547 0.71306388 1.1164527 -379.84188 0 503700 -379.84188 -379.84188 -0.023414114 -0.01829682 -0.026704842 -0.025240678 -379.84188 0 503800 -379.84188 -379.84188 6.1455676e-05 -3.3541187e-05 0.00013728335 8.0624866e-05 -379.84188 0 503900 -379.84188 -379.84188 1.3964831e-06 2.995605e-06 4.7508713e-06 -3.5570269e-06 -379.84188 0 504000 -379.84188 -379.84188 1.7789438e-07 6.7879829e-07 7.3608711e-07 -8.8120228e-07 -379.84188 0 504077 -379.84188 -379.84188 1.7500376e-09 2.1392511e-09 2.562364e-09 5.4849763e-10 -379.84188 0 Loop time of 1.77869 on 1 procs for 702 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 = -379.841833843 -379.841875191 -379.841875191 Force two-norm initial, final = 0.120342 3.70148e-12 Force max component initial, final = 0.113643 2.23872e-12 Final line search alpha, max atom move = 1 2.23872e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6159 | 1.6159 | 1.6159 | 0.0 | 90.84 Neigh | 0.0086682 | 0.0086682 | 0.0086682 | 0.0 | 0.49 Comm | 0.045463 | 0.045463 | 0.045463 | 0.0 | 2.56 Output | 0.016812 | 0.016812 | 0.016812 | 0.0 | 0.95 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.05 Other | | 0.09107 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 504077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504077 -379.87538 -379.87538 15.290943 220.38379 -39.162124 -135.34884 -379.87538 0 504100 -379.87561 -379.87561 4.1916033 -7.9785656 13.457281 7.0960949 -379.87561 0 504200 -379.87562 -379.87562 -0.51295877 -0.30322255 -1.5552065 0.31955274 -379.87562 0 504300 -379.87563 -379.87563 0.078658129 0.32533445 0.041644596 -0.13100466 -379.87563 0 504400 -379.87563 -379.87563 -0.16650892 -0.055074107 -0.06628016 -0.37817248 -379.87563 0 504500 -379.87563 -379.87563 -0.042069602 -0.04970994 0.043643734 -0.1201426 -379.87563 0 504600 -379.87563 -379.87563 -0.0069062352 -0.0039636029 -0.0093591782 -0.0073959247 -379.87563 0 504649 -379.87563 -379.87563 0.0002404494 0.00011147754 0.00087516611 -0.00026529544 -379.87563 0 Loop time of 1.98288 on 1 procs for 572 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 = -379.875375807 -379.875625259 -379.875625259 Force two-norm initial, final = 0.234197 1.63526e-06 Force max component initial, final = 0.192541 7.646e-07 Final line search alpha, max atom move = 1 7.646e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.745 | 1.745 | 1.745 | 0.0 | 88.00 Neigh | 0.044157 | 0.044157 | 0.044157 | 0.0 | 2.23 Comm | 0.049394 | 0.049394 | 0.049394 | 0.0 | 2.49 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.04 Other | | 0.1435 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504649 -379.93111 -379.93111 -64.777493 139.0549 -40.092862 -293.29451 -379.93111 0 504700 -379.93188 -379.93188 12.855237 23.323658 -10.74847 25.990522 -379.93188 0 504800 -379.93192 -379.93192 0.65489475 0.57061667 1.0422731 0.35179442 -379.93192 0 504900 -379.93192 -379.93192 -0.27977824 -0.38044589 -0.022657935 -0.43623091 -379.93192 0 505000 -379.93192 -379.93192 -0.012840523 -0.013368818 -0.014045351 -0.011107398 -379.93192 0 505100 -379.93192 -379.93192 -0.00035972624 0.00020284491 -0.0031184623 0.0018364387 -379.93192 0 505200 -379.93192 -379.93192 -1.7486897e-05 1.2101204e-05 -1.2745646e-06 -6.3287329e-05 -379.93192 0 505300 -379.93192 -379.93192 4.508355e-06 6.6840414e-06 8.963297e-06 -2.1222735e-06 -379.93192 0 505398 -379.93192 -379.93192 1.7420252e-08 -1.0104857e-07 5.5154995e-08 9.8154327e-08 -379.93192 0 Loop time of 1.58276 on 1 procs for 749 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 = -379.931114575 -379.931923387 -379.931923387 Force two-norm initial, final = 0.298891 1.72757e-10 Force max component initial, final = 0.256231 8.82614e-11 Final line search alpha, max atom move = 1 8.82614e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.394 | 1.394 | 1.394 | 0.0 | 88.07 Neigh | 0.04676 | 0.04676 | 0.04676 | 0.0 | 2.95 Comm | 0.035212 | 0.035212 | 0.035212 | 0.0 | 2.22 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.06 Other | | 0.1057 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 505398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505398 -380.00801 -380.00801 -86.5625 160.35569 -29.103934 -390.93926 -380.00801 0 505400 -380.00807 -380.00807 -50.192594 -69.554171 -73.814248 -7.2093637 -380.00807 0 505500 -380.00924 -380.00924 -3.406024 -8.4003233 -0.19353324 -1.6242154 -380.00924 0 505600 -380.00924 -380.00924 0.24734708 -2.3175442 -0.23997757 3.2995631 -380.00924 0 505700 -380.00924 -380.00924 0.46310545 0.97273704 -0.1434869 0.56006621 -380.00924 0 505800 -380.00924 -380.00924 0.013612636 0.011766212 0.043920025 -0.01484833 -380.00924 0 505900 -380.00924 -380.00924 0.025984395 0.037890742 0.0063196535 0.033742791 -380.00924 0 506000 -380.00924 -380.00924 3.117879e-05 -4.4974341e-05 0.00020383318 -6.532247e-05 -380.00924 0 506100 -380.00924 -380.00924 1.7355035e-06 1.0418975e-06 -2.5625377e-09 4.1671755e-06 -380.00924 0 506200 -380.00924 -380.00924 -7.2044719e-08 -1.5354614e-07 -8.2891867e-08 2.0303855e-08 -380.00924 0 506206 -380.00924 -380.00924 -1.1237866e-08 -1.4210074e-08 -1.2887968e-08 -6.615557e-09 -380.00924 0 Loop time of 2.50273 on 1 procs for 808 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 = -380.008008809 -380.009238023 -380.009238023 Force two-norm initial, final = 0.385175 2.55432e-11 Force max component initial, final = 0.34149 1.24094e-11 Final line search alpha, max atom move = 1 1.24094e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2488 | 2.2488 | 2.2488 | 0.0 | 89.85 Neigh | 0.035687 | 0.035687 | 0.035687 | 0.0 | 1.43 Comm | 0.047607 | 0.047607 | 0.047607 | 0.0 | 1.90 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.04 Other | | 0.1694 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 506206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506206 -380.09879 -380.09879 -2.0670362 369.0523 -17.242213 -358.0112 -380.09879 0 506300 -380.09974 -380.09974 3.9477118 5.0918265 17.233366 -10.482057 -380.09974 0 506400 -380.09975 -380.09975 1.4154321 -0.13274279 1.9702141 2.408825 -380.09975 0 506500 -380.09975 -380.09975 0.080978698 0.070610389 0.10893174 0.063393962 -380.09975 0 506600 -380.09975 -380.09975 0.015683524 0.026346135 0.014161809 0.0065426279 -380.09975 0 506700 -380.09975 -380.09975 0.0027578661 0.0027402563 0.0029936777 0.0025396643 -380.09975 0 506800 -380.09975 -380.09975 0.00043187791 0.00094070839 0.0021570357 -0.0018021103 -380.09975 0 506900 -380.09975 -380.09975 -2.2000983e-06 -5.1877545e-06 7.3235648e-06 -8.7361052e-06 -380.09975 0 507000 -380.09975 -380.09975 -5.735333e-08 1.6050826e-08 6.8514185e-07 -8.7325267e-07 -380.09975 0 507062 -380.09975 -380.09975 9.1735991e-09 -1.3264926e-08 2.7602585e-08 1.3183138e-08 -380.09975 0 Loop time of 2.68309 on 1 procs for 856 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 = -380.098792028 -380.099753139 -380.099753139 Force two-norm initial, final = 0.459346 2.9663e-11 Force max component initial, final = 0.322317 2.41065e-11 Final line search alpha, max atom move = 1 2.41065e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3741 | 2.3741 | 2.3741 | 0.0 | 88.48 Neigh | 0.12058 | 0.12058 | 0.12058 | 0.0 | 4.49 Comm | 0.042963 | 0.042963 | 0.042963 | 0.0 | 1.60 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0011382 | 0.0011382 | 0.0011382 | 0.0 | 0.04 Other | | 0.1441 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507062 -380.19147 -380.19147 81.12958 528.38723 -37.608356 -247.39013 -380.19147 0 507100 -380.19193 -380.19193 55.332246 76.038562 43.133625 46.824551 -380.19193 0 507200 -380.19195 -380.19195 0.76877639 3.406566 -0.11749864 -0.98273819 -380.19195 0 507300 -380.19195 -380.19195 0.7114933 0.25774849 0.98932106 0.88741034 -380.19195 0 507400 -380.19195 -380.19195 0.018621376 0.019826144 0.009294761 0.026743222 -380.19195 0 507500 -380.19195 -380.19195 -7.1054789e-07 -7.2527596e-07 -5.1710192e-06 3.7646515e-06 -380.19195 0 507600 -380.19195 -380.19195 4.5788685e-08 2.8823395e-07 -1.7619029e-07 2.5322399e-08 -380.19195 0 507628 -380.19195 -380.19195 4.4185511e-10 -3.4506653e-09 8.0573971e-09 -3.2811665e-09 -380.19195 0 Loop time of 1.57212 on 1 procs for 566 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.191473891 -380.191946903 -380.191946903 Force two-norm initial, final = 0.514655 2.569e-11 Force max component initial, final = 0.461439 7.03747e-12 Final line search alpha, max atom move = 1 7.03747e-12 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.354 | 1.354 | 1.354 | 0.0 | 86.12 Neigh | 0.072767 | 0.072767 | 0.072767 | 0.0 | 4.63 Comm | 0.061961 | 0.061961 | 0.061961 | 0.0 | 3.94 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.04 Other | | 0.08255 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 507628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507628 -380.27535 -380.27535 100.58835 523.86928 -107.67282 -114.43142 -380.27535 0 507700 -380.27551 -380.27551 2.5735796 2.5878924 1.6024584 3.530388 -380.27551 0 507800 -380.27552 -380.27552 -0.068218163 -0.16411904 0.2500199 -0.29055534 -380.27552 0 507900 -380.27552 -380.27552 0.079957614 0.17803294 0.15591546 -0.09407556 -380.27552 0 508000 -380.27552 -380.27552 -0.00018263384 0.0020425944 -0.0032540578 0.0006635619 -380.27552 0 508100 -380.27552 -380.27552 -0.00045689851 -0.00036321679 -0.00032995326 -0.00067752548 -380.27552 0 508200 -380.27552 -380.27552 5.8616196e-07 9.8081161e-07 1.2787483e-07 6.4979944e-07 -380.27552 0 508220 -380.27552 -380.27552 4.1177423e-07 1.1786681e-06 -3.3276663e-07 3.8942119e-07 -380.27552 0 Loop time of 1.37743 on 1 procs for 592 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 = -380.275350944 -380.275515277 -380.275515277 Force two-norm initial, final = 0.478515 1.15138e-09 Force max component initial, final = 0.457502 1.02906e-09 Final line search alpha, max atom move = 1 1.02906e-09 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2284 | 1.2284 | 1.2284 | 0.0 | 89.18 Neigh | 0.02523 | 0.02523 | 0.02523 | 0.0 | 1.83 Comm | 0.026905 | 0.026905 | 0.026905 | 0.0 | 1.95 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.05 Other | | 0.09605 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 508220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508220 -380.34235 -380.34235 85.163149 459.34936 -191.38128 -12.478632 -380.34235 0 508300 -380.34243 -380.34243 -0.08004002 -0.069904331 -0.2711972 0.10098147 -380.34243 0 508400 -380.34243 -380.34243 -0.0021932807 0.0043477372 -0.012075157 0.0011475774 -380.34243 0 508500 -380.34243 -380.34243 -0.0011806083 0.0035937532 -0.0043963817 -0.0027391966 -380.34243 0 508600 -380.34243 -380.34243 1.7222968e-05 -6.1590372e-05 9.5587622e-05 1.7671653e-05 -380.34243 0 508663 -380.34243 -380.34243 -7.3567694e-09 -1.3496653e-08 6.6949665e-09 -1.5268622e-08 -380.34243 0 Loop time of 0.868151 on 1 procs for 443 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 = -380.34234856 -380.342430954 -380.342430954 Force two-norm initial, final = 0.434782 4.30682e-11 Force max component initial, final = 0.401179 1.33363e-11 Final line search alpha, max atom move = 1 1.33363e-11 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7835 | 0.7835 | 0.7835 | 0.0 | 90.25 Neigh | 0.0031598 | 0.0031598 | 0.0031598 | 0.0 | 0.36 Comm | 0.019197 | 0.019197 | 0.019197 | 0.0 | 2.21 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.01 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.06 Other | | 0.06166 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 508663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508663 -380.38777 -380.38777 63.217564 380.12173 -230.04252 39.573484 -380.38777 0 508700 -380.38784 -380.38784 -1.5735615 0.17850481 -3.6291785 -1.2700108 -380.38784 0 508800 -380.38784 -380.38784 0.21948251 0.71953801 0.29424391 -0.35533439 -380.38784 0 508900 -380.38784 -380.38784 -0.063188529 0.0087591496 -0.13467345 -0.063651287 -380.38784 0 509000 -380.38784 -380.38784 0.028587469 0.036838946 0.043422106 0.0055013554 -380.38784 0 509100 -380.38784 -380.38784 -0.0001217959 0.0012483389 -0.002750997 0.0011372704 -380.38784 0 509200 -380.38784 -380.38784 -1.7738487e-06 -5.7725657e-06 -2.9099626e-06 3.3609822e-06 -380.38784 0 509300 -380.38784 -380.38784 -1.093996e-07 -1.7691052e-06 2.2848917e-06 -8.4398529e-07 -380.38784 0 509400 -380.38784 -380.38784 2.7290027e-09 -2.1898438e-09 6.4282632e-11 1.0312569e-08 -380.38784 0 509440 -380.38784 -380.38784 3.018141e-08 6.9352909e-09 2.3846541e-08 5.9762397e-08 -380.38784 0 Loop time of 2.32481 on 1 procs for 777 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.38776531 -380.387837348 -380.387837348 Force two-norm initial, final = 0.389724 5.66859e-11 Force max component initial, final = 0.332002 5.21995e-11 Final line search alpha, max atom move = 1 5.21995e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1041 | 2.1041 | 2.1041 | 0.0 | 90.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047301 | 0.047301 | 0.047301 | 0.0 | 2.03 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.04 Other | | 0.1723 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 509440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509440 -380.41094 -380.41094 44.671992 297.7614 -213.94442 50.198999 -380.41094 0 509500 -380.411 -380.411 -1.3400821 -1.4869546 -6.7923139 4.2590222 -380.411 0 509600 -380.411 -380.411 -0.027136991 -0.064758773 -0.022701591 0.0060493898 -380.411 0 509700 -380.411 -380.411 -0.00073065957 -0.0050352661 -1.983695e-05 0.0028631243 -380.411 0 509800 -380.411 -380.411 -7.9893141e-07 -1.4847822e-06 -1.7395432e-06 8.2753118e-07 -380.411 0 509900 -380.411 -380.411 3.0903761e-10 1.9196889e-08 -7.6546e-09 -1.0615176e-08 -380.411 0 510000 -380.411 -380.411 -5.724995e-09 -2.5946469e-09 -5.0038689e-09 -9.576469e-09 -380.411 0 510039 -380.411 -380.411 -2.7225932e-09 -8.6565602e-09 -3.2959586e-09 3.7847392e-09 -380.411 0 Loop time of 1.67846 on 1 procs for 599 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 = -380.410937468 -380.410998098 -380.410998098 Force two-norm initial, final = 0.323534 9.16707e-12 Force max component initial, final = 0.26008 7.55983e-12 Final line search alpha, max atom move = 1 7.55983e-12 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5237 | 1.5237 | 1.5237 | 0.0 | 90.78 Neigh | 0.0030541 | 0.0030541 | 0.0030541 | 0.0 | 0.18 Comm | 0.038665 | 0.038665 | 0.038665 | 0.0 | 2.30 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.04 Other | | 0.1122 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 510039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510039 -380.41327 -380.41327 26.354578 190.19863 -166.14615 55.011251 -380.41327 0 510100 -380.41332 -380.41332 3.4867511 2.806213 0.0022960262 7.6517442 -380.41332 0 510200 -380.41332 -380.41332 0.81573974 2.133877 1.2985961 -0.98525391 -380.41332 0 510300 -380.41332 -380.41332 0.68264516 0.50576444 0.54113674 1.0010343 -380.41332 0 510400 -380.41332 -380.41332 0.41708023 1.4623136 -0.51913267 0.30805974 -380.41332 0 510500 -380.41332 -380.41332 0.00044921898 -0.0088075217 -0.012035607 0.022190785 -380.41332 0 510581 -380.41332 -380.41332 -0.00064673672 0.00085367052 -0.0064513134 0.0036574327 -380.41332 0 Loop time of 1.72402 on 1 procs for 542 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.413274469 -380.413318909 -380.413318909 Force two-norm initial, final = 0.226321 6.57453e-06 Force max component initial, final = 0.166136 5.63607e-06 Final line search alpha, max atom move = 1 5.63607e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5466 | 1.5466 | 1.5466 | 0.0 | 89.71 Neigh | 0.0042171 | 0.0042171 | 0.0042171 | 0.0 | 0.24 Comm | 0.035476 | 0.035476 | 0.035476 | 0.0 | 2.06 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.03 Other | | 0.1371 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 510581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510581 -380.39634 -380.39634 15.424359 70.169351 -106.47063 82.574355 -380.39634 0 510600 -380.39638 -380.39638 -0.29675788 -0.73716108 -5.4772299 5.3241173 -380.39638 0 510700 -380.39638 -380.39638 -0.25546839 -0.045451724 1.116688 -1.8376415 -380.39638 0 510800 -380.39639 -380.39639 -0.29631492 0.12215206 -1.6578224 0.64672559 -380.39639 0 510900 -380.39639 -380.39639 -0.0023834579 -0.0023606293 -0.011456721 0.0066669761 -380.39639 0 511000 -380.39639 -380.39639 -7.0174843e-06 -7.9195671e-06 -4.841826e-06 -8.2910598e-06 -380.39639 0 511015 -380.39639 -380.39639 6.6677657e-07 -1.829703e-05 8.3909028e-05 -6.3611668e-05 -380.39639 0 Loop time of 1.35434 on 1 procs for 434 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 = -380.396340101 -380.396385672 -380.396385672 Force two-norm initial, final = 0.134049 9.70287e-08 Force max component initial, final = 0.0930034 7.33031e-08 Final line search alpha, max atom move = 1 7.33031e-08 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1869 | 1.1869 | 1.1869 | 0.0 | 87.64 Neigh | 0.014387 | 0.014387 | 0.014387 | 0.0 | 1.06 Comm | 0.048787 | 0.048787 | 0.048787 | 0.0 | 3.60 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.04 Other | | 0.1035 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 511015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511015 -380.36133 -380.36133 6.9476683 -52.604485 -45.759359 119.20685 -380.36133 0 511100 -380.3614 -380.3614 0.16532263 0.25042532 0.19108408 0.05445849 -380.3614 0 511195 -380.3614 -380.3614 -0.059605876 0.096054569 -0.081486693 -0.1933855 -380.3614 0 Loop time of 0.464029 on 1 procs for 180 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.361332845 -380.361397261 -380.361397261 Force two-norm initial, final = 0.122697 0.000207686 Force max component initial, final = 0.104131 0.000168919 Final line search alpha, max atom move = 1 0.000168919 Iterations, force evaluations = 180 360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38652 | 0.38652 | 0.38652 | 0.0 | 83.30 Neigh | 0.040512 | 0.040512 | 0.040512 | 0.0 | 8.73 Comm | 0.0092285 | 0.0092285 | 0.0092285 | 0.0 | 1.99 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.01 Modify | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.05 Other | | 0.02752 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 511195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511195 -380.30882 -380.30882 1.3760058 -165.30982 11.490651 157.94718 -380.30882 0 511200 -380.30889 -380.30889 36.156242 122.43369 -31.515102 17.550141 -380.30889 0 511300 -380.30893 -380.30893 -0.86928769 -3.7717738 -1.2139872 2.377898 -380.30893 0 511400 -380.30893 -380.30893 -0.016978198 -0.57506225 0.018362672 0.50576499 -380.30893 0 511500 -380.30893 -380.30893 0.00026350087 -0.0052283432 0.0014156405 0.0046032053 -380.30893 0 511600 -380.30893 -380.30893 0.00040610531 0.00036754064 0.0004388607 0.00041191459 -380.30893 0 511700 -380.30893 -380.30893 -9.8163621e-09 -8.7205275e-09 -1.0717027e-08 -1.0011531e-08 -380.30893 0 511776 -380.30893 -380.30893 2.7910437e-09 -1.9122366e-09 1.773408e-09 8.5119596e-09 -380.30893 0 Loop time of 1.91383 on 1 procs for 581 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 = -380.30882442 -380.308925948 -380.308925948 Force two-norm initial, final = 0.20184 8.15792e-12 Force max component initial, final = 0.144407 7.435e-12 Final line search alpha, max atom move = 1 7.435e-12 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6547 | 1.6547 | 1.6547 | 0.0 | 86.46 Neigh | 0.016135 | 0.016135 | 0.016135 | 0.0 | 0.84 Comm | 0.055676 | 0.055676 | 0.055676 | 0.0 | 2.91 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.04 Other | | 0.1865 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 511776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511776 -380.23867 -380.23867 10.642604 -242.58945 59.897918 214.61935 -380.23867 0 511800 -380.23884 -380.23884 21.127813 7.9364104 41.916094 13.530935 -380.23884 0 511900 -380.23886 -380.23886 7.0104983 5.9273448 12.995613 2.1085374 -380.23886 0 512000 -380.23886 -380.23886 -0.95112303 0.61674155 -1.7200002 -1.7501105 -380.23886 0 512100 -380.23886 -380.23886 -0.66568427 0.31871236 -1.5322526 -0.78351258 -380.23886 0 512200 -380.23886 -380.23886 -0.23714602 -0.065124945 -0.14956432 -0.4967488 -380.23886 0 512300 -380.23886 -380.23886 0.005265555 0.0036282076 0.0089191553 0.0032493021 -380.23886 0 512400 -380.23886 -380.23886 5.5844729e-05 6.1210539e-05 -5.0278545e-06 0.0001113515 -380.23886 0 512500 -380.23886 -380.23886 -5.0409787e-06 -2.3171292e-05 8.8616661e-06 -8.1330986e-07 -380.23886 0 512547 -380.23886 -380.23886 -2.5867446e-08 -3.2012694e-08 -3.4841739e-08 -1.0747905e-08 -380.23886 0 Loop time of 2.43314 on 1 procs for 771 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 = -380.238672669 -380.238863985 -380.238863985 Force two-norm initial, final = 0.290523 6.56481e-11 Force max component initial, final = 0.211917 3.04345e-11 Final line search alpha, max atom move = 1 3.04345e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.173 | 2.173 | 2.173 | 0.0 | 89.31 Neigh | 0.041369 | 0.041369 | 0.041369 | 0.0 | 1.70 Comm | 0.034933 | 0.034933 | 0.034933 | 0.0 | 1.44 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.04 Other | | 0.1826 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 512547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512547 -380.15111 -380.15111 25.366929 -309.95102 87.390312 298.66149 -380.15111 0 512600 -380.15152 -380.15152 -2.2823013 -2.4322399 -1.7820633 -2.6326008 -380.15152 0 512700 -380.15153 -380.15153 0.83572489 1.7149853 0.7911084 0.001080977 -380.15153 0 512800 -380.15153 -380.15153 0.15635297 0.16157979 0.1136715 0.19380763 -380.15153 0 512900 -380.15153 -380.15153 -0.011648266 -0.12583494 0.089691229 0.0011989147 -380.15153 0 513000 -380.15153 -380.15153 0.00096803398 -0.00095550817 0.0030567734 0.00080283673 -380.15153 0 513100 -380.15153 -380.15153 6.6842205e-06 -3.1379206e-05 -1.7951034e-05 6.9382901e-05 -380.15153 0 513200 -380.15153 -380.15153 -1.3191277e-07 4.63247e-07 2.5927471e-08 -8.8491278e-07 -380.15153 0 513300 -380.15153 -380.15153 -2.1322295e-09 -1.9414225e-10 -6.9373569e-11 -6.1331727e-09 -380.15153 0 513400 -380.15153 -380.15153 1.1866641e-08 1.405629e-08 1.1735342e-08 9.8082907e-09 -380.15153 0 513463 -380.15153 -380.15153 -8.5701708e-09 -4.9872399e-09 -5.8722291e-09 -1.4851043e-08 -380.15153 0 Loop time of 3.15363 on 1 procs for 916 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 = -380.151107116 -380.151529815 -380.151529815 Force two-norm initial, final = 0.389257 1.46811e-11 Force max component initial, final = 0.270767 1.29719e-11 Final line search alpha, max atom move = 1 1.29719e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7786 | 2.7786 | 2.7786 | 0.0 | 88.11 Neigh | 0.03715 | 0.03715 | 0.03715 | 0.0 | 1.18 Comm | 0.055348 | 0.055348 | 0.055348 | 0.0 | 1.76 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0011811 | 0.0011811 | 0.0011811 | 0.0 | 0.04 Other | | 0.2812 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 513463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513463 -380.09247 -380.09247 -16.857863 4.8285048 -273.81264 218.41055 -380.09247 0 513500 -380.09271 -380.09271 -1.9225149 -13.260966 25.375527 -17.882106 -380.09271 0 513600 -380.09272 -380.09272 -0.60760838 -1.3608339 0.24479468 -0.70678588 -380.09272 0 513700 -380.09272 -380.09272 -0.045736169 0.2027534 -0.24745788 -0.092504027 -380.09272 0 513800 -380.09272 -380.09272 -0.0070476531 -0.018594654 -0.020234329 0.017686024 -380.09272 0 513900 -380.09272 -380.09272 1.8561827e-05 0.00026402363 -0.00030533817 9.7000023e-05 -380.09272 0 514000 -380.09272 -380.09272 5.2878809e-07 8.4941688e-08 7.0543753e-07 7.9598507e-07 -380.09272 0 514100 -380.09272 -380.09272 -1.8782363e-08 6.9415515e-08 5.7933006e-08 -1.8369561e-07 -380.09272 0 514155 -380.09272 -380.09272 -1.5469011e-08 -1.5767892e-08 -1.2720122e-08 -1.7919018e-08 -380.09272 0 Loop time of 2.03596 on 1 procs for 692 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 = -380.09246927 -380.09272075 -380.09272075 Force two-norm initial, final = 0.310446 2.65798e-11 Force max component initial, final = 0.239204 1.56521e-11 Final line search alpha, max atom move = 1 1.56521e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8148 | 1.8148 | 1.8148 | 0.0 | 89.14 Neigh | 0.017941 | 0.017941 | 0.017941 | 0.0 | 0.88 Comm | 0.070947 | 0.070947 | 0.070947 | 0.0 | 3.48 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.04 Other | | 0.1312 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 514155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514155 -379.97889 -379.97889 5.5891925 -440.31149 35.893327 421.18574 -379.97889 0 514200 -379.97999 -379.97999 -0.029253636 -26.761616 -18.941325 45.61518 -379.97999 0 514300 -379.98002 -379.98002 2.4315001 2.6226831 1.98233 2.6894873 -379.98002 0 514400 -379.98002 -379.98002 -0.46562804 0.33391253 0.45112971 -2.1819264 -379.98002 0 514500 -379.98002 -379.98002 -0.65399087 -0.57191796 -0.38380628 -1.0062484 -379.98002 0 514600 -379.98002 -379.98002 -0.17665852 -0.073558949 -0.32918107 -0.12723553 -379.98002 0 514700 -379.98002 -379.98002 -0.002686017 -0.00063518773 0.0020926069 -0.0095154702 -379.98002 0 514800 -379.98002 -379.98002 0.00020371761 0.00053745943 0.0002867158 -0.0002130224 -379.98002 0 514818 -379.98002 -379.98002 -0.00012969881 -7.1197968e-05 -0.0002887991 -2.9099348e-05 -379.98002 0 Loop time of 1.62296 on 1 procs for 663 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 = -379.978887367 -379.980020955 -379.980020955 Force two-norm initial, final = 0.54545 4.35182e-07 Force max component initial, final = 0.384657 2.52274e-07 Final line search alpha, max atom move = 1 2.52274e-07 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4097 | 1.4097 | 1.4097 | 0.0 | 86.86 Neigh | 0.049586 | 0.049586 | 0.049586 | 0.0 | 3.06 Comm | 0.043297 | 0.043297 | 0.043297 | 0.0 | 2.67 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.05 Other | | 0.1194 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514818 -379.85851 -379.85851 43.325893 -414.55534 62.124791 482.40823 -379.85851 0 514900 -379.86018 -379.86018 4.6531979 -0.69797927 -3.1129093 17.770482 -379.86018 0 515000 -379.86018 -379.86018 -0.25454763 -2.0146591 1.3189366 -0.067920361 -379.86018 0 515100 -379.86018 -379.86018 0.086738167 1.2394541 -0.44179634 -0.53744329 -379.86018 0 515200 -379.86018 -379.86018 0.090289179 0.10581661 0.1058797 0.059171227 -379.86018 0 515300 -379.86018 -379.86018 0.0067038223 0.012241623 0.020935975 -0.013066131 -379.86018 0 515400 -379.86018 -379.86018 -0.00020429173 -0.0001314864 -0.00010683328 -0.00037455551 -379.86018 0 515500 -379.86018 -379.86018 2.4446244e-06 -1.5455588e-07 3.1064769e-06 4.3819521e-06 -379.86018 0 515600 -379.86018 -379.86018 8.7602695e-10 -1.3299446e-08 8.2276152e-09 7.6999117e-09 -379.86018 0 515690 -379.86018 -379.86018 -2.7579935e-09 -8.0235028e-09 8.8052641e-10 -1.1310041e-09 -379.86018 0 Loop time of 2.68389 on 1 procs for 872 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.858510915 -379.860182475 -379.860182475 Force two-norm initial, final = 0.575749 8.18446e-12 Force max component initial, final = 0.421447 7.01218e-12 Final line search alpha, max atom move = 1 7.01218e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2912 | 2.2912 | 2.2912 | 0.0 | 85.37 Neigh | 0.044549 | 0.044549 | 0.044549 | 0.0 | 1.66 Comm | 0.074177 | 0.074177 | 0.074177 | 0.0 | 2.76 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.0010152 | 0.0010152 | 0.0010152 | 0.0 | 0.04 Other | | 0.2728 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 515690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515690 -379.74044 -379.74044 112.39876 -279.51839 95.548826 521.16585 -379.74044 0 515700 -379.74223 -379.74223 -12.642665 -66.889709 65.680155 -36.71844 -379.74223 0 515800 -379.74252 -379.74252 3.0780035 -3.0269596 21.738734 -9.4777633 -379.74252 0 515900 -379.74253 -379.74253 1.6132091 4.5163315 6.0855346 -5.7622387 -379.74253 0 516000 -379.74253 -379.74253 1.0543228 -0.49358618 0.94126016 2.7152944 -379.74253 0 516100 -379.74253 -379.74253 0.0062197061 -0.014195277 8.2694617e-05 0.032771701 -379.74253 0 516200 -379.74253 -379.74253 0.00059539521 -0.02402392 -0.014618327 0.040428433 -379.74253 0 516300 -379.74253 -379.74253 -0.0091948353 -0.007560927 -0.020910724 0.00088714494 -379.74253 0 516400 -379.74253 -379.74253 7.73913e-05 0.0008125769 -0.00047648624 -0.00010391676 -379.74253 0 516500 -379.74253 -379.74253 -1.162647e-07 -4.777528e-06 4.6966485e-06 -2.6791453e-07 -379.74253 0 516531 -379.74253 -379.74253 -2.1187642e-09 3.950705e-07 -2.925691e-07 -1.088577e-07 -379.74253 0 Loop time of 2.43832 on 1 procs for 841 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 = -379.740441779 -379.74252918 -379.74252918 Force two-norm initial, final = 0.545897 4.41432e-10 Force max component initial, final = 0.455343 3.45297e-10 Final line search alpha, max atom move = 1 3.45297e-10 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0787 | 2.0787 | 2.0787 | 0.0 | 85.25 Neigh | 0.14012 | 0.14012 | 0.14012 | 0.0 | 5.75 Comm | 0.05821 | 0.05821 | 0.05821 | 0.0 | 2.39 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.0010076 | 0.0010076 | 0.0010076 | 0.0 | 0.04 Other | | 0.1601 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 516531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516531 -379.63488 -379.63488 162.12724 -146.98136 107.52816 525.83494 -379.63488 0 516600 -379.63701 -379.63701 43.014696 68.250602 37.335333 23.458153 -379.63701 0 516700 -379.63703 -379.63703 0.29968449 -0.14932117 0.27002362 0.77835103 -379.63703 0 516800 -379.63703 -379.63703 0.023070318 -0.056533998 -0.036972011 0.16271696 -379.63703 0 516900 -379.63703 -379.63703 0.0074325784 0.015935492 0.018977365 -0.012615122 -379.63703 0 516937 -379.63703 -379.63703 -6.7065995e-07 -3.9819914e-06 4.8434789e-05 -4.6464777e-05 -379.63703 0 Loop time of 1.44752 on 1 procs for 406 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 = -379.634875065 -379.637033892 -379.637033892 Force two-norm initial, final = 0.509394 7.64231e-07 Force max component initial, final = 0.459495 1.72067e-07 Final line search alpha, max atom move = 1 1.72067e-07 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2092 | 1.2092 | 1.2092 | 0.0 | 83.53 Neigh | 0.073884 | 0.073884 | 0.073884 | 0.0 | 5.10 Comm | 0.035911 | 0.035911 | 0.035911 | 0.0 | 2.48 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.03 Other | | 0.128 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 516937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516937 -379.54928 -379.54928 138.31786 -149.55177 91.574335 472.93101 -379.54928 0 517000 -379.5509 -379.5509 -8.6764022 -12.51572 -4.2433469 -9.2701394 -379.5509 0 517100 -379.55093 -379.55093 -2.6554153 -6.2910193 -1.5683269 -0.10689958 -379.55093 0 517200 -379.55093 -379.55093 0.015029995 -0.043194678 0.072835273 0.015449389 -379.55093 0 517300 -379.55093 -379.55093 -0.00030562143 -0.00029158398 -0.00030033748 -0.00032494282 -379.55093 0 517400 -379.55093 -379.55093 -1.5717284e-06 -1.1182236e-06 -1.8592304e-06 -1.7377314e-06 -379.55093 0 517500 -379.55093 -379.55093 6.6553261e-09 -2.298017e-08 6.5528635e-09 3.6393285e-08 -379.55093 0 517520 -379.55093 -379.55093 5.2900163e-09 6.4367478e-09 1.756562e-09 7.6767391e-09 -379.55093 0 Loop time of 1.05612 on 1 procs for 583 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 = -379.549279196 -379.550927248 -379.550927248 Force two-norm initial, final = 0.458171 1.01544e-11 Force max component initial, final = 0.41336 6.7095e-12 Final line search alpha, max atom move = 1 6.7095e-12 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92457 | 0.92457 | 0.92457 | 0.0 | 87.54 Neigh | 0.034421 | 0.034421 | 0.034421 | 0.0 | 3.26 Comm | 0.024873 | 0.024873 | 0.024873 | 0.0 | 2.36 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.06 Other | | 0.07148 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 517520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517520 -379.48518 -379.48518 44.049343 -306.35756 72.400942 366.10465 -379.48518 0 517600 -379.48602 -379.48602 -7.1580274 -3.8390376 -11.90918 -5.7258641 -379.48602 0 517700 -379.48603 -379.48603 1.2454357 0.28816609 2.6470801 0.80106092 -379.48603 0 517800 -379.48603 -379.48603 -0.28205012 0.15946113 -0.7219196 -0.28369188 -379.48603 0 517900 -379.48603 -379.48603 -0.14509218 -0.32613241 -0.14285076 0.033706647 -379.48603 0 518000 -379.48603 -379.48603 -0.0053295319 -0.0024347127 -0.006576102 -0.0069777809 -379.48603 0 518100 -379.48603 -379.48603 -0.0018856713 0.0032791295 -0.0042119794 -0.004724164 -379.48603 0 518200 -379.48603 -379.48603 -0.00011802644 -4.0845416e-05 -0.00031314664 -8.7264423e-08 -379.48603 0 518300 -379.48603 -379.48603 -1.9471383e-07 -1.6026097e-07 -1.8517774e-07 -2.3870279e-07 -379.48603 0 518315 -379.48603 -379.48603 -1.0814066e-07 -8.9943154e-08 -1.539022e-07 -8.0576612e-08 -379.48603 0 Loop time of 2.15877 on 1 procs for 795 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 = -379.485176649 -379.486027773 -379.486027773 Force two-norm initial, final = 0.429688 1.93545e-10 Force max component initial, final = 0.32006 1.34552e-10 Final line search alpha, max atom move = 1 1.34552e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8785 | 1.8785 | 1.8785 | 0.0 | 87.02 Neigh | 0.086586 | 0.086586 | 0.086586 | 0.0 | 4.01 Comm | 0.057303 | 0.057303 | 0.057303 | 0.0 | 2.65 Output | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.04 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.04 Other | | 0.1347 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 518315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518315 -379.4424 -379.4424 21.943015 -283.78958 56.578226 293.0404 -379.4424 0 518400 -379.44283 -379.44283 24.781586 37.978895 27.804903 8.5609601 -379.44283 0 518500 -379.44283 -379.44283 -1.1500314 -1.6946586 -1.2302716 -0.52516393 -379.44283 0 518600 -379.44283 -379.44283 -0.0056724139 -0.022965778 0.0047109926 0.0012375439 -379.44283 0 518700 -379.44283 -379.44283 0.00021748482 0.00021490894 0.00022252073 0.00021502481 -379.44283 0 518800 -379.44283 -379.44283 9.4270023e-08 5.4096268e-08 2.379428e-07 -9.2289988e-09 -379.44283 0 518900 -379.44283 -379.44283 -5.2850609e-08 -6.5067303e-08 -3.782897e-08 -5.5655556e-08 -379.44283 0 518969 -379.44283 -379.44283 1.184903e-09 1.0411682e-09 -3.923439e-09 6.4369797e-09 -379.44283 0 Loop time of 1.64036 on 1 procs for 654 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 = -379.442403655 -379.442832832 -379.442832832 Force two-norm initial, final = 0.363291 8.89072e-12 Force max component initial, final = 0.256218 5.62753e-12 Final line search alpha, max atom move = 1 5.62753e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3955 | 1.3955 | 1.3955 | 0.0 | 85.07 Neigh | 0.062896 | 0.062896 | 0.062896 | 0.0 | 3.83 Comm | 0.06198 | 0.06198 | 0.06198 | 0.0 | 3.78 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.05 Other | | 0.119 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 518969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518969 -379.42372 -379.42372 61.588129 -94.472029 37.530719 241.7057 -379.42372 0 519000 -379.42391 -379.42391 -11.035976 -3.283076 -13.998962 -15.825889 -379.42391 0 519100 -379.42393 -379.42393 -4.3534043 -2.2668958 -3.4379587 -7.3553586 -379.42393 0 519200 -379.42394 -379.42394 -0.36997539 1.1797276 -1.803441 -0.48621272 -379.42394 0 519300 -379.42394 -379.42394 0.032586697 0.031825132 0.010396724 0.055538236 -379.42394 0 519400 -379.42394 -379.42394 0.00056087262 8.5636317e-05 0.0013310008 0.0002659807 -379.42394 0 519486 -379.42394 -379.42394 3.4692601e-06 2.6964094e-06 5.2464901e-06 2.4648809e-06 -379.42394 0 Loop time of 1.13662 on 1 procs for 517 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 = -379.423724257 -379.423935644 -379.423935644 Force two-norm initial, final = 0.231058 6.20669e-09 Force max component initial, final = 0.211354 4.5881e-09 Final line search alpha, max atom move = 1 4.5881e-09 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99275 | 0.99275 | 0.99275 | 0.0 | 87.34 Neigh | 0.038605 | 0.038605 | 0.038605 | 0.0 | 3.40 Comm | 0.023652 | 0.023652 | 0.023652 | 0.0 | 2.08 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.05 Other | | 0.0809 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 519486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519486 -379.43092 -379.43092 100.09241 122.21158 14.536889 163.52875 -379.43092 0 519500 -379.43096 -379.43096 -14.339852 -11.313431 -27.931952 -3.7741736 -379.43096 0 519600 -379.43099 -379.43099 2.291568 1.956787 2.1068083 2.8111087 -379.43099 0 519700 -379.43099 -379.43099 2.3531771 4.0456165 1.1957422 1.8181725 -379.43099 0 519800 -379.43099 -379.43099 1.1087449 1.1321393 0.61433884 1.5797565 -379.43099 0 519900 -379.43099 -379.43099 -0.096645088 0.032867869 -0.28968364 -0.033119493 -379.43099 0 519966 -379.43099 -379.43099 -0.00045775166 -0.02229305 0.018727485 0.0021923095 -379.43099 0 Loop time of 1.40894 on 1 procs for 480 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 = -379.430917925 -379.430989503 -379.430989503 Force two-norm initial, final = 0.17976 3.6026e-05 Force max component initial, final = 0.143009 1.94965e-05 Final line search alpha, max atom move = 1 1.94965e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.246 | 1.246 | 1.246 | 0.0 | 88.43 Neigh | 0.017136 | 0.017136 | 0.017136 | 0.0 | 1.22 Comm | 0.03236 | 0.03236 | 0.03236 | 0.0 | 2.30 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.04 Other | | 0.1127 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519966 -379.46315 -379.46315 94.002266 270.00192 -11.675161 23.680039 -379.46315 0 520000 -379.46324 -379.46324 8.2996192 17.071527 -10.102027 17.929357 -379.46324 0 520100 -379.46324 -379.46324 0.30285465 3.7189507 -2.3686222 -0.44176459 -379.46324 0 520200 -379.46324 -379.46324 -0.0360911 -0.0085922018 -0.077062355 -0.022618744 -379.46324 0 520300 -379.46324 -379.46324 -0.030969403 -0.038941653 -0.01490901 -0.039057545 -379.46324 0 520400 -379.46324 -379.46324 -0.00028900177 -0.00032598897 -0.00033218001 -0.00020883633 -379.46324 0 520500 -379.46324 -379.46324 2.0830509e-07 5.200658e-07 -2.3123501e-07 3.3608448e-07 -379.46324 0 520600 -379.46324 -379.46324 1.1983945e-08 1.048196e-08 2.3971849e-08 1.4980268e-09 -379.46324 0 520663 -379.46324 -379.46324 -5.3259686e-10 6.7705148e-09 -8.10901e-10 -7.5574044e-09 -379.46324 0 Loop time of 1.87168 on 1 procs for 697 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.463146118 -379.463242369 -379.463242369 Force two-norm initial, final = 0.239329 9.77039e-12 Force max component initial, final = 0.236145 6.61021e-12 Final line search alpha, max atom move = 1 6.61021e-12 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7018 | 1.7018 | 1.7018 | 0.0 | 90.92 Neigh | 0.041711 | 0.041711 | 0.041711 | 0.0 | 2.23 Comm | 0.043522 | 0.043522 | 0.043522 | 0.0 | 2.33 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.04 Other | | 0.08363 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 520663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520663 -379.51862 -379.51862 -0.1221341 242.62852 -43.816214 -199.17871 -379.51862 0 520700 -379.51922 -379.51922 -17.347506 -13.39459 -15.125208 -23.522721 -379.51922 0 520800 -379.51927 -379.51927 0.031924154 7.926858 -5.0026002 -2.8284853 -379.51927 0 520900 -379.51927 -379.51927 -1.0161357 -0.93001221 0.26124849 -2.3796435 -379.51927 0 521000 -379.51927 -379.51927 -0.064915977 -0.04772377 -0.15987098 0.012846819 -379.51927 0 521100 -379.51927 -379.51927 -0.078948815 -0.059267718 -0.084993115 -0.092585612 -379.51927 0 521200 -379.51927 -379.51927 -0.0027399358 0.0068893758 -0.0061947974 -0.0089143859 -379.51927 0 521300 -379.51927 -379.51927 -0.00028935758 -0.00040815459 -0.00026755807 -0.00019236008 -379.51927 0 521400 -379.51927 -379.51927 -9.5828553e-07 4.2992944e-06 5.3907667e-06 -1.2564918e-05 -379.51927 0 521500 -379.51927 -379.51927 7.0969845e-09 1.3501046e-08 1.2417535e-08 -4.6276272e-09 -379.51927 0 521537 -379.51927 -379.51927 -4.3749573e-09 6.1446819e-09 -7.4618191e-09 -1.1807735e-08 -379.51927 0 Loop time of 2.43356 on 1 procs for 874 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 = -379.518619473 -379.519270526 -379.519270526 Force two-norm initial, final = 0.286491 2.73712e-11 Force max component initial, final = 0.212211 1.03282e-11 Final line search alpha, max atom move = 1 1.03282e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1438 | 2.1438 | 2.1438 | 0.0 | 88.09 Neigh | 0.10023 | 0.10023 | 0.10023 | 0.0 | 4.12 Comm | 0.036494 | 0.036494 | 0.036494 | 0.0 | 1.50 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 0.04 Other | | 0.1518 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 521537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521537 -379.59834 -379.59834 -170.103 45.790796 -84.762586 -471.33722 -379.59834 0 521600 -379.60041 -379.60041 61.13147 88.075065 43.448583 51.870763 -379.60041 0 521700 -379.60048 -379.60048 -0.56514249 -5.1673852 6.6343602 -3.1624025 -379.60048 0 521800 -379.60048 -379.60048 1.0141921 1.0794646 0.85159608 1.1115157 -379.60048 0 521900 -379.60048 -379.60048 0.042806481 0.063004127 0.0234536 0.041961715 -379.60048 0 522000 -379.60048 -379.60048 4.8359751e-05 -0.00054063233 -0.00022598755 0.00091169913 -379.60048 0 522033 -379.60048 -379.60048 -0.00033061076 0.00051004915 -0.00019577431 -0.0013061071 -379.60048 0 Loop time of 1.89284 on 1 procs for 496 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 = -379.59834046 -379.600478501 -379.600478501 Force two-norm initial, final = 0.439612 1.63851e-06 Force max component initial, final = 0.4122 1.14225e-06 Final line search alpha, max atom move = 1 1.14225e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5562 | 1.5562 | 1.5562 | 0.0 | 82.22 Neigh | 0.1624 | 0.1624 | 0.1624 | 0.0 | 8.58 Comm | 0.023161 | 0.023161 | 0.023161 | 0.0 | 1.22 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.03 Other | | 0.1503 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 522033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522033 -379.70378 -379.70378 -227.99367 42.464019 -101.69856 -624.74646 -379.70378 0 522100 -379.70691 -379.70691 -2.7659187 7.1932961 11.813872 -27.304924 -379.70691 0 522200 -379.70696 -379.70696 -3.494758 -3.7792943 -3.0255038 -3.6794759 -379.70696 0 522300 -379.70696 -379.70696 0.10753907 0.18817567 0.1530165 -0.018574951 -379.70696 0 522400 -379.70696 -379.70696 -0.043839296 -0.02511805 -0.043474406 -0.062925433 -379.70696 0 522500 -379.70696 -379.70696 0.00494816 0.0062249164 0.0038652626 0.0047543009 -379.70696 0 522600 -379.70696 -379.70696 0.00048656779 0.001091401 0.00023112451 0.00013717782 -379.70696 0 522700 -379.70696 -379.70696 1.753277e-06 5.0151466e-05 4.1489573e-06 -4.9040593e-05 -379.70696 0 522800 -379.70696 -379.70696 1.13792e-08 2.025035e-07 1.0307813e-07 -2.7144402e-07 -379.70696 0 522885 -379.70696 -379.70696 2.0314433e-08 2.2040463e-08 1.1194231e-08 2.7708605e-08 -379.70696 0 Loop time of 2.7395 on 1 procs for 852 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.703784647 -379.706961974 -379.706961974 Force two-norm initial, final = 0.577375 3.37031e-11 Force max component initial, final = 0.546183 2.42252e-11 Final line search alpha, max atom move = 1 2.42252e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4281 | 2.4281 | 2.4281 | 0.0 | 88.63 Neigh | 0.11369 | 0.11369 | 0.11369 | 0.0 | 4.15 Comm | 0.050203 | 0.050203 | 0.050203 | 0.0 | 1.83 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.04 Other | | 0.1464 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 522885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522885 -379.82871 -379.82871 -158.59751 231.5675 -82.599189 -624.76085 -379.82871 0 522900 -379.83085 -379.83085 -151.74715 -60.585832 -245.38409 -149.27153 -379.83085 0 523000 -379.83161 -379.83161 -2.3719788 0.2206292 -4.8632504 -2.4733153 -379.83161 0 523100 -379.83162 -379.83162 -2.6776588 -7.3017025 0.098266937 -0.82954069 -379.83162 0 523200 -379.83162 -379.83162 -0.068586282 -0.13058869 -0.042910928 -0.03225923 -379.83162 0 523300 -379.83162 -379.83162 -0.00233721 0.0034507295 -0.015003763 0.0045414034 -379.83162 0 523400 -379.83162 -379.83162 0.00045755537 0.0023028473 -0.0012667069 0.00033652577 -379.83162 0 523500 -379.83162 -379.83162 1.2320394e-05 1.846205e-05 2.8433295e-05 -9.9341626e-06 -379.83162 0 523600 -379.83162 -379.83162 -1.1720642e-06 -5.4503043e-07 -2.1024899e-06 -8.6867243e-07 -379.83162 0 523700 -379.83162 -379.83162 2.5570511e-08 4.133886e-08 1.7328701e-08 1.8043973e-08 -379.83162 0 523800 -379.83162 -379.83162 -6.2750642e-09 -6.7477814e-09 -5.9344048e-09 -6.1430064e-09 -379.83162 0 523804 -379.83162 -379.83162 -3.8696263e-09 -5.2453277e-09 -4.6877224e-09 -1.6758287e-09 -379.83162 0 Loop time of 2.85457 on 1 procs for 919 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 = -379.828707055 -379.831617192 -379.831617192 Force two-norm initial, final = 0.608931 9.10201e-12 Force max component initial, final = 0.545992 4.58183e-12 Final line search alpha, max atom move = 1 4.58183e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4585 | 2.4585 | 2.4585 | 0.0 | 86.13 Neigh | 0.046748 | 0.046748 | 0.046748 | 0.0 | 1.64 Comm | 0.10382 | 0.10382 | 0.10382 | 0.0 | 3.64 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.0011055 | 0.0011055 | 0.0011055 | 0.0 | 0.04 Other | | 0.2441 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523804 -379.96055 -379.96055 -46.03165 434.07287 -43.746346 -528.42148 -379.96055 0 523900 -379.96255 -379.96255 -6.0470096 -3.5717128 -12.002342 -2.5669742 -379.96255 0 524000 -379.96256 -379.96256 -0.90353894 -1.6064103 -2.3459707 1.2417642 -379.96256 0 524100 -379.96256 -379.96256 -1.280176 -1.3383999 -1.0540952 -1.4480328 -379.96256 0 524200 -379.96256 -379.96256 -0.020248291 -0.048218045 0.079764841 -0.092291667 -379.96256 0 524266 -379.96256 -379.96256 0.0027882168 0.0037285529 0.00079187732 0.0038442202 -379.96256 0 Loop time of 1.05839 on 1 procs for 462 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 = -379.96054773 -379.962561844 -379.962561844 Force two-norm initial, final = 0.615555 5.52054e-06 Force max component initial, final = 0.461679 3.35937e-06 Final line search alpha, max atom move = 1 3.35937e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88365 | 0.88365 | 0.88365 | 0.0 | 83.49 Neigh | 0.075075 | 0.075075 | 0.075075 | 0.0 | 7.09 Comm | 0.02221 | 0.02221 | 0.02221 | 0.0 | 2.10 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.05 Other | | 0.07676 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 524266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524266 -380.08687 -380.08687 26.809943 497.0556 -13.322495 -403.30328 -380.08687 0 524300 -380.08795 -380.08795 0.11850883 -6.6481537 29.617619 -22.613939 -380.08795 0 524400 -380.08803 -380.08803 -10.426617 -14.830322 -11.269021 -5.1805084 -380.08803 0 524500 -380.08803 -380.08803 0.10302916 -0.026897281 0.0035846096 0.33240015 -380.08803 0 524600 -380.08803 -380.08803 0.35345132 0.47013235 0.31455201 0.27566961 -380.08803 0 524700 -380.08803 -380.08803 -0.0036162088 -0.0016615599 -0.0069525036 -0.0022345628 -380.08803 0 524800 -380.08803 -380.08803 -0.0012062364 -0.0015967076 -0.00046627471 -0.001555727 -380.08803 0 524900 -380.08803 -380.08803 -1.9522263e-06 -3.0589683e-06 -6.2760891e-08 -2.7349497e-06 -380.08803 0 525000 -380.08803 -380.08803 3.6644656e-08 1.0131344e-07 -2.9514723e-08 3.8135257e-08 -380.08803 0 525063 -380.08803 -380.08803 -6.9482853e-09 -9.0918677e-09 -8.8823719e-09 -2.8706162e-09 -380.08803 0 Loop time of 2.09571 on 1 procs for 797 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 = -380.086874528 -380.08803118 -380.08803118 Force two-norm initial, final = 0.570453 1.31263e-11 Force max component initial, final = 0.434223 7.93953e-12 Final line search alpha, max atom move = 1 7.93953e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7336 | 1.7336 | 1.7336 | 0.0 | 82.72 Neigh | 0.18798 | 0.18798 | 0.18798 | 0.0 | 8.97 Comm | 0.040145 | 0.040145 | 0.040145 | 0.0 | 1.92 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.04 Other | | 0.1328 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 154 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525063 -380.19978 -380.19978 37.584977 408.10119 1.8940993 -297.24036 -380.19978 0 525100 -380.2003 -380.2003 16.036848 18.045892 11.829786 18.234867 -380.2003 0 525200 -380.20034 -380.20034 -1.6317381 -1.154759 -1.9333341 -1.8071213 -380.20034 0 525300 -380.20034 -380.20034 0.2957644 0.35040224 0.19198297 0.34490797 -380.20034 0 525400 -380.20034 -380.20034 -0.015370568 0.11018242 -0.0079344484 -0.14835968 -380.20034 0 525500 -380.20034 -380.20034 -0.0031317442 -0.0044724329 -0.0039492922 -0.00097350737 -380.20034 0 525600 -380.20034 -380.20034 -7.6038472e-06 2.2298473e-06 -1.051408e-05 -1.4527309e-05 -380.20034 0 525652 -380.20034 -380.20034 -2.1513013e-07 -2.3802771e-07 -2.4032016e-07 -1.6704252e-07 -380.20034 0 Loop time of 1.45425 on 1 procs for 589 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.199775052 -380.200338478 -380.200338478 Force two-norm initial, final = 0.447868 3.84483e-10 Force max component initial, final = 0.356504 2.09956e-10 Final line search alpha, max atom move = 1 2.09956e-10 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2363 | 1.2363 | 1.2363 | 0.0 | 85.02 Neigh | 0.031868 | 0.031868 | 0.031868 | 0.0 | 2.19 Comm | 0.058332 | 0.058332 | 0.058332 | 0.0 | 4.01 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.04 Other | | 0.1269 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 525652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525652 -380.29557 -380.29557 25.526841 306.27128 40.677875 -270.36863 -380.29557 0 525700 -380.2959 -380.2959 -2.644289 -0.8879033 -3.7525335 -3.2924302 -380.2959 0 525800 -380.29591 -380.29591 1.8726137 2.8407062 -0.66086036 3.4379953 -380.29591 0 525900 -380.29591 -380.29591 -0.8456284 -1.3294581 1.4933605 -2.7007876 -380.29591 0 526000 -380.29591 -380.29591 -0.21197166 -0.31937423 -1.9233023 1.6067615 -380.29591 0 526100 -380.29591 -380.29591 0.010670022 0.032398524 0.069150124 -0.069538583 -380.29591 0 526200 -380.29591 -380.29591 0.0067876857 0.0023882689 0.0066758972 0.011298891 -380.29591 0 526300 -380.29591 -380.29591 4.7137941e-05 0.00013708826 -0.00015895404 0.0001632796 -380.29591 0 526400 -380.29591 -380.29591 -6.0435737e-07 -4.0612395e-07 -1.1343707e-06 -2.7257744e-07 -380.29591 0 526500 -380.29591 -380.29591 2.2112105e-09 1.9627981e-08 1.2876507e-08 -2.5870857e-08 -380.29591 0 526520 -380.29591 -380.29591 4.8836213e-09 5.8010053e-09 4.4810445e-09 4.3688141e-09 -380.29591 0 Loop time of 2.23365 on 1 procs for 868 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 = -380.295566281 -380.295908152 -380.295908152 Force two-norm initial, final = 0.362634 7.71639e-12 Force max component initial, final = 0.267548 5.06644e-12 Final line search alpha, max atom move = 1 5.06644e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0381 | 2.0381 | 2.0381 | 0.0 | 91.25 Neigh | 0.019807 | 0.019807 | 0.019807 | 0.0 | 0.89 Comm | 0.048128 | 0.048128 | 0.048128 | 0.0 | 2.15 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.04 Other | | 0.1264 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 526520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526520 -380.37323 -380.37323 -2.8481185 193.30614 96.422431 -298.27292 -380.37323 0 526600 -380.37356 -380.37356 -4.7332202 3.1584812 6.5970653 -23.955207 -380.37356 0 526700 -380.37356 -380.37356 -1.2347521 1.4363797 -2.1709441 -2.9696919 -380.37356 0 526800 -380.37356 -380.37356 -0.010149553 -0.0066863003 -0.013107273 -0.010655086 -380.37356 0 526900 -380.37356 -380.37356 -2.1726063e-05 -1.8924151e-05 -8.9881502e-05 4.3627464e-05 -380.37356 0 527000 -380.37356 -380.37356 8.7835556e-08 -3.1246679e-07 3.2816199e-07 2.4781147e-07 -380.37356 0 527100 -380.37356 -380.37356 -8.1811676e-09 -1.3289957e-08 -3.4545236e-09 -7.7990219e-09 -380.37356 0 527146 -380.37356 -380.37356 -5.9631834e-09 -7.4252133e-09 -7.8221361e-09 -2.6422007e-09 -380.37356 0 Loop time of 1.74988 on 1 procs for 626 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 = -380.373234518 -380.373564728 -380.373564728 Force two-norm initial, final = 0.325061 9.80569e-12 Force max component initial, final = 0.26056 6.83275e-12 Final line search alpha, max atom move = 1 6.83275e-12 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5441 | 1.5441 | 1.5441 | 0.0 | 88.24 Neigh | 0.074457 | 0.074457 | 0.074457 | 0.0 | 4.25 Comm | 0.027196 | 0.027196 | 0.027196 | 0.0 | 1.55 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.04 Other | | 0.1032 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 Neighbor list builds = 79 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527146 -380.4324 -380.4324 -23.828727 65.984335 158.58655 -296.05706 -380.4324 0 527200 -380.43269 -380.43269 -8.6879468 -32.012403 -7.9666562 13.915218 -380.43269 0 527300 -380.43272 -380.43272 0.67000508 -3.4890848 3.8555344 1.6435656 -380.43272 0 527400 -380.43272 -380.43272 -0.56930032 -0.876615 -0.73988841 -0.091397547 -380.43272 0 527500 -380.43272 -380.43272 -0.0043556035 -0.0044600464 -0.0037368975 -0.0048698667 -380.43272 0 527600 -380.43272 -380.43272 -1.3808311e-06 -9.0907731e-06 -1.2343146e-05 1.7291426e-05 -380.43272 0 527700 -380.43272 -380.43272 3.0829469e-06 2.0249281e-06 3.2229314e-06 4.0009811e-06 -380.43272 0 527800 -380.43272 -380.43272 -2.2591661e-09 -4.4085251e-09 3.2745854e-10 -2.6964316e-09 -380.43272 0 527803 -380.43272 -380.43272 9.297496e-09 1.3984449e-08 -2.463449e-09 1.6371488e-08 -380.43272 0 Loop time of 1.94767 on 1 procs for 657 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 = -380.43239506 -380.43271738 -380.43271738 Force two-norm initial, final = 0.302265 1.91491e-11 Force max component initial, final = 0.258616 1.43033e-11 Final line search alpha, max atom move = 1 1.43033e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7365 | 1.7365 | 1.7365 | 0.0 | 89.16 Neigh | 0.072322 | 0.072322 | 0.072322 | 0.0 | 3.71 Comm | 0.042162 | 0.042162 | 0.042162 | 0.0 | 2.16 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.04 Other | | 0.09576 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527803 -380.47193 -380.47193 -24.449763 -54.143695 220.50222 -239.70781 -380.47193 0 527900 -380.47217 -380.47217 -0.93315314 -2.4023107 -1.3282419 0.93109317 -380.47217 0 528000 -380.47217 -380.47217 0.045675645 0.0038771954 -0.061420051 0.19456979 -380.47217 0 528100 -380.47217 -380.47217 0.0091831928 0.017114743 0.0081991466 0.0022356889 -380.47217 0 528200 -380.47217 -380.47217 -0.00045655256 0.0024082984 -0.0035248924 -0.00025306371 -380.47217 0 528300 -380.47217 -380.47217 -4.1409329e-06 3.5654303e-05 5.2575101e-05 -0.0001006522 -380.47217 0 528400 -380.47217 -380.47217 -4.7044538e-07 -4.3713953e-07 -3.6437679e-07 -6.0981983e-07 -380.47217 0 528485 -380.47217 -380.47217 5.7512888e-08 2.7978842e-07 -4.9476751e-08 -5.7773001e-08 -380.47217 0 Loop time of 2.03082 on 1 procs for 682 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 = -380.471932913 -380.472170743 -380.472170743 Force two-norm initial, final = 0.290945 2.54153e-10 Force max component initial, final = 0.209384 2.44392e-10 Final line search alpha, max atom move = 1 2.44392e-10 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8127 | 1.8127 | 1.8127 | 0.0 | 89.26 Neigh | 0.038631 | 0.038631 | 0.038631 | 0.0 | 1.90 Comm | 0.081244 | 0.081244 | 0.081244 | 0.0 | 4.00 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.04 Other | | 0.09734 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36002 ave 36002 max 36002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36002 Ave neighs/atom = 310.362 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 : 528485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528485 -380.49028 -380.49028 -13.876235 -167.4241 271.70637 -145.91098 -380.49028 0 528500 -380.49039 -380.49039 -0.1723818 -10.125456 -0.63806576 10.246376 -380.49039 0 528600 -380.49042 -380.49042 -0.54503844 -2.5743164 -1.5468935 2.4860946 -380.49042 0 528700 -380.49042 -380.49042 -0.21851087 -0.92673015 -2.502308 2.7735056 -380.49042 0 528800 -380.49042 -380.49042 0.17703597 0.28440492 0.34423087 -0.097527889 -380.49042 0 528900 -380.49042 -380.49042 -0.040893475 -0.03769107 -0.052132199 -0.032857155 -380.49042 0 529000 -380.49042 -380.49042 -0.0062790797 -0.011220117 -0.0024931295 -0.0051239926 -380.49042 0 529100 -380.49042 -380.49042 -0.0026457826 0.0023786057 -0.005769467 -0.0045464865 -380.49042 0 529200 -380.49042 -380.49042 -0.00052813343 -0.0013301493 -0.0005591239 0.00030487291 -380.49042 0 529300 -380.49042 -380.49042 -6.076027e-09 1.6971934e-08 4.8284965e-08 -8.348498e-08 -380.49042 0 529384 -380.49042 -380.49042 1.2308049e-09 -2.3871485e-11 2.8995969e-09 8.1668938e-10 -380.49042 0 Loop time of 2.09164 on 1 procs for 899 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 = -380.490284684 -380.490417657 -380.490417657 Force two-norm initial, final = 0.3078 3.22948e-12 Force max component initial, final = 0.237325 2.53211e-12 Final line search alpha, max atom move = 1 2.53211e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8932 | 1.8932 | 1.8932 | 0.0 | 90.51 Neigh | 0.036642 | 0.036642 | 0.036642 | 0.0 | 1.75 Comm | 0.03536 | 0.03536 | 0.03536 | 0.0 | 1.69 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.0010173 | 0.0010173 | 0.0010173 | 0.0 | 0.05 Other | | 0.1252 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 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 : 529384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529384 -380.48592 -380.48592 0.30118876 -258.27913 297.45593 -38.273233 -380.48592 0 529400 -380.486 -380.486 5.4228881 10.613416 1.2056717 4.4495766 -380.486 0 529500 -380.486 -380.486 1.6102699 2.7038495 1.3978362 0.72912411 -380.486 0 529600 -380.486 -380.486 -0.83327503 -0.78278466 -0.40966526 -1.3073752 -380.486 0 529700 -380.486 -380.486 0.4310948 0.36777481 0.30153002 0.62397959 -380.486 0 529800 -380.486 -380.486 -0.058994569 -0.24917394 0.026932447 0.045257783 -380.486 0 529900 -380.486 -380.486 -0.0026621322 -0.0080679037 0.0097670905 -0.0096855836 -380.486 0 530000 -380.486 -380.486 -0.0010263858 -0.0052761006 6.0254005e-05 0.0021366892 -380.486 0 530100 -380.486 -380.486 0.00015573091 0.00017927524 0.00013437171 0.00015354579 -380.486 0 530192 -380.486 -380.486 -1.1018495e-08 -4.0776009e-08 -1.3032957e-08 2.0753481e-08 -380.486 0 Loop time of 2.36818 on 1 procs for 808 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 = -380.485923669 -380.486001815 -380.486001815 Force two-norm initial, final = 0.346152 4.17087e-11 Force max component initial, final = 0.25981 3.56225e-11 Final line search alpha, max atom move = 1 3.56225e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1633 | 2.1633 | 2.1633 | 0.0 | 91.35 Neigh | 0.010736 | 0.010736 | 0.010736 | 0.0 | 0.45 Comm | 0.032851 | 0.032851 | 0.032851 | 0.0 | 1.39 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00098991 | 0.00098991 | 0.00098991 | 0.0 | 0.04 Other | | 0.1601 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 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 : 530192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530192 -380.45805 -380.45805 -4.2368485 -336.0804 269.53858 53.831267 -380.45805 0 530200 -380.45812 -380.45812 0.33215861 1.9336722 0.77996693 -1.7171634 -380.45812 0 530300 -380.45813 -380.45813 0.72407462 -1.3243424 0.83705816 2.6595081 -380.45813 0 530400 -380.45813 -380.45813 -0.20695383 -1.3797629 0.69704953 0.061851857 -380.45813 0 530500 -380.45813 -380.45813 0.70399229 0.61742912 0.90220503 0.59234271 -380.45813 0 530600 -380.45813 -380.45813 -0.07594358 -0.28475188 0.13915613 -0.082234991 -380.45813 0 530700 -380.45813 -380.45813 -0.0041942711 -0.00345598 0.0084362197 -0.017563053 -380.45813 0 530800 -380.45813 -380.45813 -0.003550536 -0.027837615 -0.0028729553 0.020058962 -380.45813 0 530900 -380.45813 -380.45813 -3.6058022e-05 0.0018869091 -0.00098905542 -0.0010060277 -380.45813 0 531000 -380.45813 -380.45813 3.9926957e-05 2.0834397e-05 5.7652947e-05 4.1293528e-05 -380.45813 0 531100 -380.45813 -380.45813 9.0839801e-08 9.8805162e-08 3.9324144e-08 1.343901e-07 -380.45813 0 531149 -380.45813 -380.45813 7.8754141e-09 5.0621304e-09 7.5792722e-09 1.098484e-08 -380.45813 0 Loop time of 2.32785 on 1 procs for 957 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 = -380.458053699 -380.45812936 -380.45812936 Force two-norm initial, final = 0.379433 1.64091e-11 Force max component initial, final = 0.293544 9.59416e-12 Final line search alpha, max atom move = 1 9.59416e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1247 | 2.1247 | 2.1247 | 0.0 | 91.27 Neigh | 0.022025 | 0.022025 | 0.022025 | 0.0 | 0.95 Comm | 0.039327 | 0.039327 | 0.039327 | 0.0 | 1.69 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.01 Modify | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 0.05 Other | | 0.1404 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 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 : 531149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531149 -380.40809 -380.40809 -27.700107 -409.82793 188.88384 137.84377 -380.40809 0 531200 -380.40819 -380.40819 -9.4774751 -10.142408 -12.352714 -5.9373029 -380.40819 0 531300 -380.40819 -380.40819 0.012787059 -0.25103964 0.0057677531 0.28363307 -380.40819 0 531400 -380.40819 -380.40819 -0.002133598 0.0028227356 0.01258555 -0.02180908 -380.40819 0 531500 -380.40819 -380.40819 -0.00910579 -0.0032978195 -0.020289317 -0.0037302334 -380.40819 0 531600 -380.40819 -380.40819 -7.4438578e-05 -7.7588534e-05 -8.0295802e-05 -6.5431398e-05 -380.40819 0 531700 -380.40819 -380.40819 9.4009406e-09 5.3128159e-08 -2.4219524e-08 -7.0581324e-10 -380.40819 0 531722 -380.40819 -380.40819 -3.3982989e-09 1.0766252e-09 -6.6040027e-09 -4.6675193e-09 -380.40819 0 Loop time of 1.70176 on 1 procs for 573 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 = -380.408087697 -380.408190862 -380.408190862 Force two-norm initial, final = 0.412377 1.61196e-11 Force max component initial, final = 0.357956 5.76697e-12 Final line search alpha, max atom move = 1 5.76697e-12 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5115 | 1.5115 | 1.5115 | 0.0 | 88.82 Neigh | 0.030224 | 0.030224 | 0.030224 | 0.0 | 1.78 Comm | 0.043684 | 0.043684 | 0.043684 | 0.0 | 2.57 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.04 Other | | 0.1155 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35986 ave 35986 max 35986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35986 Ave neighs/atom = 310.224 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 : 531722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531722 -380.33978 -380.33978 -10.359542 -423.26772 123.97906 268.21004 -380.33978 0 531800 -380.34001 -380.34001 3.3973338 9.5442529 -1.5078132 2.1555618 -380.34001 0 531900 -380.34002 -380.34002 1.2293933 2.4845243 2.7534228 -1.5497673 -380.34002 0 532000 -380.34002 -380.34002 0.12683344 0.088933417 0.033897952 0.25766897 -380.34002 0 532100 -380.34002 -380.34002 -0.00010374305 0.0014016557 -0.00079875932 -0.0009141255 -380.34002 0 532200 -380.34002 -380.34002 -3.1026158e-06 -4.3766688e-06 -7.5168144e-07 -4.179497e-06 -380.34002 0 532299 -380.34002 -380.34002 9.6992708e-12 -6.4603358e-09 -1.6114864e-09 8.10092e-09 -380.34002 0 Loop time of 1.20829 on 1 procs for 577 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 = -380.339779723 -380.340015783 -380.340015783 Force two-norm initial, final = 0.452248 3.05972e-11 Force max component initial, final = 0.369686 7.07426e-12 Final line search alpha, max atom move = 1 7.07426e-12 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0926 | 1.0926 | 1.0926 | 0.0 | 90.43 Neigh | 0.024639 | 0.024639 | 0.024639 | 0.0 | 2.04 Comm | 0.023013 | 0.023013 | 0.023013 | 0.0 | 1.90 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.06 Other | | 0.06725 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532299 -380.25884 -380.25884 28.087375 -417.35525 79.125256 422.49212 -380.25884 0 532300 -380.25894 -380.25894 -55.258099 -74.510825 9.5693926 -100.83286 -380.25894 0 532400 -380.25946 -380.25946 -0.69973621 -4.9786447 -0.85727276 3.7367089 -380.25946 0 532500 -380.25946 -380.25946 -0.19270396 -0.33307492 -0.13466989 -0.11036707 -380.25946 0 532600 -380.25946 -380.25946 -0.010688743 -0.01771683 0.0047895463 -0.019138945 -380.25946 0 532700 -380.25946 -380.25946 -0.0011544086 0.0090257898 -0.013187186 0.00069817082 -380.25946 0 532792 -380.25946 -380.25946 -1.1445065e-06 -1.6959834e-06 -1.082907e-06 -6.5462891e-07 -380.25946 0 Loop time of 0.946408 on 1 procs for 493 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 = -380.258836467 -380.259462941 -380.259462941 Force two-norm initial, final = 0.528439 7.21906e-09 Force max component initial, final = 0.369005 1.78181e-09 Final line search alpha, max atom move = 1 1.78181e-09 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83359 | 0.83359 | 0.83359 | 0.0 | 88.08 Neigh | 0.034324 | 0.034324 | 0.034324 | 0.0 | 3.63 Comm | 0.020396 | 0.020396 | 0.020396 | 0.0 | 2.16 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.06 Other | | 0.05747 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 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 : 532792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532792 -380.17352 -380.17352 89.40213 -324.26666 66.816637 525.65641 -380.17352 0 532800 -380.1743 -380.1743 78.085668 43.649184 30.396282 160.21154 -380.1743 0 532900 -380.17461 -380.17461 0.094773342 -0.30259028 0.09078 0.49613031 -380.17461 0 533000 -380.17461 -380.17461 -0.11627757 -0.06767864 -0.19625173 -0.084902345 -380.17461 0 533100 -380.17461 -380.17461 -0.0031944192 0.00544329 -0.0021370181 -0.01288953 -380.17461 0 533200 -380.17461 -380.17461 -5.3180878e-05 -4.1123514e-05 -5.4105395e-05 -6.4313726e-05 -380.17461 0 533300 -380.17461 -380.17461 -9.1785373e-10 1.3787914e-08 -5.6546164e-09 -1.0886859e-08 -380.17461 0 533400 -380.17461 -380.17461 7.124898e-09 6.4570124e-09 8.3069573e-09 6.6107244e-09 -380.17461 0 533436 -380.17461 -380.17461 1.426693e-09 -3.6721675e-09 1.901294e-10 7.7621171e-09 -380.17461 0 Loop time of 1.65134 on 1 procs for 644 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 = -380.173524276 -380.174611372 -380.174611372 Force two-norm initial, final = 0.552747 7.55905e-12 Force max component initial, final = 0.459118 6.77831e-12 Final line search alpha, max atom move = 1 6.77831e-12 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4743 | 1.4743 | 1.4743 | 0.0 | 89.28 Neigh | 0.055175 | 0.055175 | 0.055175 | 0.0 | 3.34 Comm | 0.031047 | 0.031047 | 0.031047 | 0.0 | 1.88 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.05 Other | | 0.08995 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 Neighbor list builds = 42 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 : 533436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533436 -380.09381 -380.09381 134.56846 -196.06931 75.373116 524.40157 -380.09381 0 533500 -380.09498 -380.09498 1.5994428 -26.208211 11.245121 19.761418 -380.09498 0 533600 -380.09501 -380.09501 -3.9501413 -0.5898526 -9.0800678 -2.1805037 -380.09501 0 533700 -380.09501 -380.09501 -5.0505988 -3.835009 -7.0778708 -4.2389165 -380.09501 0 533800 -380.09501 -380.09501 -0.026254786 -0.012386998 -0.040808718 -0.025568643 -380.09501 0 533900 -380.09501 -380.09501 0.0024097238 -0.0025067156 0.0053587402 0.0043771468 -380.09501 0 534000 -380.09501 -380.09501 0.0019188209 0.0015445956 0.0025346202 0.001677247 -380.09501 0 534100 -380.09501 -380.09501 1.434151e-05 1.5694234e-05 9.3103791e-06 1.8019918e-05 -380.09501 0 534101 -380.09501 -380.09501 -9.0168044e-07 -1.15338e-06 -3.2770755e-06 1.7254141e-06 -380.09501 0 Loop time of 2.26815 on 1 procs for 665 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 = -380.093810395 -380.095012158 -380.095012158 Force two-norm initial, final = 0.50668 5.04962e-09 Force max component initial, final = 0.458055 2.86279e-09 Final line search alpha, max atom move = 1 2.86279e-09 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9865 | 1.9865 | 1.9865 | 0.0 | 87.58 Neigh | 0.11926 | 0.11926 | 0.11926 | 0.0 | 5.26 Comm | 0.042377 | 0.042377 | 0.042377 | 0.0 | 1.87 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.04 Other | | 0.119 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 Neighbor list builds = 104 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534101 -380.02664 -380.02664 74.097278 -241.10354 70.312481 393.08289 -380.02664 0 534200 -380.0274 -380.0274 -1.9801604 -0.049242712 -2.3170433 -3.5741951 -380.0274 0 534300 -380.0274 -380.0274 0.33187222 -0.28264673 0.35501235 0.92325103 -380.0274 0 534400 -380.0274 -380.0274 0.030554405 -0.080921579 -0.019595244 0.19218004 -380.0274 0 534500 -380.0274 -380.0274 -0.00039742947 -0.0029595442 0.0021650449 -0.00039778913 -380.0274 0 534600 -380.0274 -380.0274 -3.85392e-07 -4.6672464e-07 -8.3021064e-08 -6.0643029e-07 -380.0274 0 534700 -380.0274 -380.0274 -4.5609992e-09 -6.1662832e-09 -1.0099935e-08 2.5832206e-09 -380.0274 0 534753 -380.0274 -380.0274 -1.9130277e-09 -2.0328757e-08 5.8678037e-09 8.7218707e-09 -380.0274 0 Loop time of 1.97265 on 1 procs for 652 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.026639555 -380.027399428 -380.027399428 Force two-norm initial, final = 0.417905 2.15345e-11 Force max component initial, final = 0.343387 1.77623e-11 Final line search alpha, max atom move = 1 1.77623e-11 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7602 | 1.7602 | 1.7602 | 0.0 | 89.23 Neigh | 0.019797 | 0.019797 | 0.019797 | 0.0 | 1.00 Comm | 0.026149 | 0.026149 | 0.026149 | 0.0 | 1.33 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.04 Other | | 0.1657 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 534753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534753 -379.97412 -379.97412 -19.945484 -333.12532 48.07041 225.21846 -379.97412 0 534800 -379.9744 -379.9744 13.163757 17.993712 5.9750746 15.522485 -379.9744 0 534900 -379.97442 -379.97442 -0.11258766 -0.30191358 -0.11574694 0.079897544 -379.97442 0 535000 -379.97442 -379.97442 -0.11429806 -0.13447439 -0.085132073 -0.12328771 -379.97442 0 535100 -379.97442 -379.97442 -0.030177214 -0.043016886 -0.021509018 -0.026005739 -379.97442 0 535200 -379.97442 -379.97442 0.00069037202 0.00039751003 0.0018643233 -0.00019071729 -379.97442 0 535300 -379.97442 -379.97442 1.0585279e-06 2.9794562e-06 1.9922662e-06 -1.7961386e-06 -379.97442 0 535397 -379.97442 -379.97442 -1.0856149e-08 -2.1541253e-08 -2.9289577e-08 1.8262382e-08 -379.97442 0 Loop time of 1.49807 on 1 procs for 644 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.974122268 -379.974415819 -379.974415819 Force two-norm initial, final = 0.358138 7.3328e-11 Force max component initial, final = 0.291028 2.55868e-11 Final line search alpha, max atom move = 1 2.55868e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.291 | 1.291 | 1.291 | 0.0 | 86.18 Neigh | 0.030548 | 0.030548 | 0.030548 | 0.0 | 2.04 Comm | 0.039671 | 0.039671 | 0.039671 | 0.0 | 2.65 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.05 Other | | 0.136 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 535397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535397 -379.93952 -379.93952 -38.015313 -241.28274 18.109893 109.12691 -379.93952 0 535400 -379.93954 -379.93954 -0.73575539 19.636519 -19.924297 -1.9194882 -379.93954 0 535500 -379.93959 -379.93959 -0.30575007 0.083062414 -0.12296184 -0.87735079 -379.93959 0 535600 -379.93959 -379.93959 -0.014415178 -0.010351175 -0.061884894 0.028990536 -379.93959 0 535700 -379.93959 -379.93959 -0.00065634665 -0.00037719631 -0.00016364266 -0.001428201 -379.93959 0 535789 -379.93959 -379.93959 -0.00019736283 -0.00030822618 -8.4640471e-05 -0.00019922185 -379.93959 0 Loop time of 1.04493 on 1 procs for 392 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 = -379.939515905 -379.939594331 -379.939594331 Force two-norm initial, final = 0.233428 3.6112e-07 Force max component initial, final = 0.210791 2.69305e-07 Final line search alpha, max atom move = 1 2.69305e-07 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95112 | 0.95112 | 0.95112 | 0.0 | 91.02 Neigh | 0.011051 | 0.011051 | 0.011051 | 0.0 | 1.06 Comm | 0.016236 | 0.016236 | 0.016236 | 0.0 | 1.55 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.04 Other | | 0.06597 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 535789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535789 -379.92668 -379.92668 -19.388717 -59.084904 -14.800331 15.719085 -379.92668 0 535800 -379.92669 -379.92669 -5.5415282 -12.116923 0.4176036 -4.9252655 -379.92669 0 535900 -379.92669 -379.92669 0.22948875 -1.9460942 3.228285 -0.59372459 -379.92669 0 536000 -379.92669 -379.92669 0.099934644 0.057185836 0.07231337 0.17030473 -379.92669 0 536100 -379.92669 -379.92669 0.0057198809 0.0081881939 0.029884257 -0.020912808 -379.92669 0 536200 -379.92669 -379.92669 -0.00011019858 -0.00018056616 -9.7416481e-05 -5.26131e-05 -379.92669 0 536300 -379.92669 -379.92669 -6.6892241e-06 1.434349e-05 1.4320594e-05 -4.8731756e-05 -379.92669 0 536400 -379.92669 -379.92669 -1.1288928e-07 -1.6133681e-07 -2.3989281e-07 6.2561778e-08 -379.92669 0 536500 -379.92669 -379.92669 2.6419817e-07 2.4038119e-07 1.6597744e-07 3.8623589e-07 -379.92669 0 536577 -379.92669 -379.92669 -1.0325469e-09 -2.7375406e-10 7.733937e-10 -3.5972804e-09 -379.92669 0 Loop time of 1.7784 on 1 procs for 788 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 = -379.926682985 -379.926688682 -379.926688682 Force two-norm initial, final = 0.0554556 5.88394e-12 Force max component initial, final = 0.0516171 3.14252e-12 Final line search alpha, max atom move = 1 3.14252e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5901 | 1.5901 | 1.5901 | 0.0 | 89.41 Neigh | 0.0068333 | 0.0068333 | 0.0068333 | 0.0 | 0.38 Comm | 0.034229 | 0.034229 | 0.034229 | 0.0 | 1.92 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.06 Other | | 0.146 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 536577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536577 -379.93717 -379.93717 -0.33797734 124.32223 -45.919964 -79.416201 -379.93717 0 536600 -379.93724 -379.93724 14.003942 14.639363 6.9532352 20.419228 -379.93724 0 536700 -379.93724 -379.93724 -1.6150839 -3.3253809 -2.2377855 0.71791483 -379.93724 0 536800 -379.93724 -379.93724 1.4168892 2.0624367 1.7028608 0.48537 -379.93724 0 536900 -379.93724 -379.93724 -0.0073887651 0.0017088832 -0.021494043 -0.0023811353 -379.93724 0 537000 -379.93724 -379.93724 0.0040044959 0.0017958048 0.0058708152 0.0043468678 -379.93724 0 537100 -379.93724 -379.93724 -3.5289026e-06 3.989708e-06 5.0425117e-06 -1.9618928e-05 -379.93724 0 537200 -379.93724 -379.93724 -5.0632573e-06 -4.4019714e-06 -8.4736001e-06 -2.3142005e-06 -379.93724 0 537300 -379.93724 -379.93724 1.2941197e-07 -3.4302266e-07 2.2719012e-07 5.0406845e-07 -379.93724 0 537400 -379.93724 -379.93724 4.7783529e-09 6.2783593e-09 3.9028049e-09 4.1538945e-09 -379.93724 0 537440 -379.93724 -379.93724 -1.7567221e-09 -1.1701352e-09 -2.3935744e-09 -1.7064566e-09 -379.93724 0 Loop time of 1.86825 on 1 procs for 863 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 = -379.937172955 -379.937242638 -379.937242638 Force two-norm initial, final = 0.137787 3.49533e-12 Force max component initial, final = 0.108607 2.09105e-12 Final line search alpha, max atom move = 1 2.09105e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6679 | 1.6679 | 1.6679 | 0.0 | 89.28 Neigh | 0.012408 | 0.012408 | 0.012408 | 0.0 | 0.66 Comm | 0.037918 | 0.037918 | 0.037918 | 0.0 | 2.03 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.01 Modify | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 0.06 Other | | 0.1486 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 537440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537440 -379.97009 -379.97009 -16.0629 217.62372 -69.438794 -196.37362 -379.97009 0 537500 -379.9704 -379.9704 18.204003 24.599568 19.000427 11.012014 -379.9704 0 537600 -379.97041 -379.97041 -3.1264687 -7.417589 -7.5451143 5.5832971 -379.97041 0 537700 -379.97041 -379.97041 -1.7077247 -1.8416943 -1.8403576 -1.4411223 -379.97041 0 537800 -379.97041 -379.97041 0.5363775 -0.019665902 0.16196584 1.4668326 -379.97041 0 537900 -379.97041 -379.97041 -0.028581311 0.043934 0.04609027 -0.1757682 -379.97041 0 538000 -379.97041 -379.97041 -0.011826268 0.0083215408 -0.034809144 -0.0089912023 -379.97041 0 538096 -379.97041 -379.97041 -0.001192137 -0.002296377 0.00041510319 -0.0016951371 -379.97041 0 Loop time of 1.39662 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 = -379.970090052 -379.970412924 -379.970412924 Force two-norm initial, final = 0.269171 2.603e-06 Force max component initial, final = 0.190112 2.00573e-06 Final line search alpha, max atom move = 1 2.00573e-06 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1525 | 1.1525 | 1.1525 | 0.0 | 82.52 Neigh | 0.11521 | 0.11521 | 0.11521 | 0.0 | 8.25 Comm | 0.035183 | 0.035183 | 0.035183 | 0.0 | 2.52 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.06 Other | | 0.09278 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 140 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538096 -380.02421 -380.02421 -94.490755 144.55278 -81.951347 -346.0737 -380.02421 0 538100 -380.02447 -380.02447 -481.21818 -576.33958 -171.83074 -695.48423 -380.02447 0 538200 -380.02509 -380.02509 -0.48691953 -0.65864459 -0.35059591 -0.45151808 -380.02509 0 538300 -380.02509 -380.02509 -0.60191636 -2.0850808 -1.3273509 1.6066826 -380.02509 0 538400 -380.02509 -380.02509 0.20194608 0.27038601 0.14511036 0.19034185 -380.02509 0 538500 -380.02509 -380.02509 0.0015271234 0.0027727603 0.0031348008 -0.0013261909 -380.02509 0 538600 -380.02509 -380.02509 -1.0113955e-07 4.9093607e-07 -8.6737185e-07 7.3017134e-08 -380.02509 0 538700 -380.02509 -380.02509 1.1467536e-08 1.3372197e-08 1.4458738e-08 6.5716752e-09 -380.02509 0 538729 -380.02509 -380.02509 -1.9796838e-09 6.7416338e-10 -5.5458596e-09 -1.0673552e-09 -380.02509 0 Loop time of 1.94724 on 1 procs for 633 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 = -380.024209961 -380.025092236 -380.025092236 Force two-norm initial, final = 0.347641 5.87377e-12 Force max component initial, final = 0.302308 4.84379e-12 Final line search alpha, max atom move = 1 4.84379e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7289 | 1.7289 | 1.7289 | 0.0 | 88.79 Neigh | 0.035701 | 0.035701 | 0.035701 | 0.0 | 1.83 Comm | 0.057565 | 0.057565 | 0.057565 | 0.0 | 2.96 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.04 Other | | 0.1241 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 538729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538729 -380.09764 -380.09764 -109.84128 173.70738 -79.674154 -423.55706 -380.09764 0 538800 -380.0988 -380.0988 0.26993706 -14.468406 1.5152596 13.762957 -380.0988 0 538900 -380.09884 -380.09884 2.3553777 7.0341538 0.68802404 -0.65604455 -380.09884 0 539000 -380.09885 -380.09885 -2.1362756 -4.7934831 -1.7839607 0.16861713 -380.09885 0 539100 -380.09885 -380.09885 0.40369412 1.0823434 0.1661789 -0.03743998 -380.09885 0 539200 -380.09885 -380.09885 -0.003629154 0.0062009886 -0.0083464646 -0.0087419861 -380.09885 0 539300 -380.09885 -380.09885 -7.6827299e-05 -0.00018531437 -3.2097955e-05 -1.3069576e-05 -380.09885 0 539400 -380.09885 -380.09885 -2.8118036e-05 -3.8538255e-05 -1.1348851e-05 -3.4467003e-05 -380.09885 0 539500 -380.09885 -380.09885 -7.1680974e-10 6.0693297e-08 -6.8148931e-08 5.3052046e-09 -380.09885 0 539600 -380.09885 -380.09885 -2.7572132e-09 -2.8877292e-09 -3.7498263e-09 -1.6340842e-09 -380.09885 0 539648 -380.09885 -380.09885 -2.587027e-09 -3.4166241e-09 -7.5529379e-09 3.2084808e-09 -380.09885 0 Loop time of 2.74353 on 1 procs for 919 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 = -380.097637399 -380.098847018 -380.098847018 Force two-norm initial, final = 0.419722 9.91938e-12 Force max component initial, final = 0.369938 6.59574e-12 Final line search alpha, max atom move = 1 6.59574e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3697 | 2.3697 | 2.3697 | 0.0 | 86.37 Neigh | 0.083229 | 0.083229 | 0.083229 | 0.0 | 3.03 Comm | 0.079028 | 0.079028 | 0.079028 | 0.0 | 2.88 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0011227 | 0.0011227 | 0.0011227 | 0.0 | 0.04 Other | | 0.2102 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 Neighbor list builds = 115 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539648 -380.18222 -380.18222 -22.3157 369.34204 -73.541543 -362.74759 -380.18222 0 539700 -380.18304 -380.18304 3.3174767 -21.051171 27.607152 3.3964488 -380.18304 0 539800 -380.18307 -380.18307 -0.10376054 -0.58272389 -0.046596351 0.31803863 -380.18307 0 539900 -380.18307 -380.18307 0.17473515 0.26603451 -0.00084459727 0.25901553 -380.18307 0 540000 -380.18307 -380.18307 0.025585488 -0.18106235 0.11226287 0.14555594 -380.18307 0 540100 -380.18307 -380.18307 0.00041503032 -0.00036666658 0.00026341662 0.0013483409 -380.18307 0 540200 -380.18307 -380.18307 8.7858943e-06 -4.5962625e-05 2.8248061e-05 4.4072247e-05 -380.18307 0 540300 -380.18307 -380.18307 1.3577192e-06 6.9088061e-07 4.8949808e-06 -1.5127038e-06 -380.18307 0 540400 -380.18307 -380.18307 3.3470791e-09 1.4394499e-08 1.7937104e-08 -2.2290365e-08 -380.18307 0 540431 -380.18307 -380.18307 -9.0818947e-09 -9.0822955e-09 -8.9601692e-09 -9.2032194e-09 -380.18307 0 Loop time of 3.0145 on 1 procs for 783 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 = -380.182222386 -380.183074678 -380.183074678 Force two-norm initial, final = 0.465395 1.80092e-11 Force max component initial, final = 0.322534 8.03827e-12 Final line search alpha, max atom move = 1 8.03827e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6353 | 2.6353 | 2.6353 | 0.0 | 87.42 Neigh | 0.050378 | 0.050378 | 0.050378 | 0.0 | 1.67 Comm | 0.10744 | 0.10744 | 0.10744 | 0.0 | 3.56 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.03 Other | | 0.2202 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 41 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 : 540431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540431 -380.26603 -380.26603 59.045481 494.10004 -96.081386 -220.88222 -380.26603 0 540500 -380.26637 -380.26637 -8.6364548 -11.689487 -13.944848 -0.27503003 -380.26637 0 540600 -380.26638 -380.26638 0.86059229 2.4633585 1.4863788 -1.3679604 -380.26638 0 540700 -380.26638 -380.26638 -2.8517142 -2.8271073 -4.165452 -1.5625833 -380.26638 0 540800 -380.26638 -380.26638 -0.68984935 -0.72752958 -0.50330006 -0.83871842 -380.26638 0 540900 -380.26638 -380.26638 -0.40643956 -0.53817599 -0.41008032 -0.27106236 -380.26638 0 541000 -380.26638 -380.26638 0.21558345 0.28608615 0.29515633 0.065507878 -380.26638 0 541100 -380.26638 -380.26638 -0.027432665 0.030289638 0.057696829 -0.17028446 -380.26638 0 541200 -380.26638 -380.26638 -0.011728352 -0.024517715 -0.0087826707 -0.0018846709 -380.26638 0 541300 -380.26638 -380.26638 -0.0065788386 -0.0040802327 -0.0044775888 -0.011178694 -380.26638 0 541400 -380.26638 -380.26638 -2.0479668e-05 -6.1523559e-05 -0.000161027 0.00016111155 -380.26638 0 541500 -380.26638 -380.26638 -1.5597585e-05 -5.6657566e-06 -4.9225066e-06 -3.6204491e-05 -380.26638 0 541547 -380.26638 -380.26638 -4.8964151e-07 -6.9628253e-07 5.5736836e-08 -8.2837883e-07 -380.26638 0 Loop time of 3.45609 on 1 procs for 1116 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.266031581 -380.26637767 -380.26637767 Force two-norm initial, final = 0.482929 1.02885e-09 Force max component initial, final = 0.431448 7.23473e-10 Final line search alpha, max atom move = 1 7.23473e-10 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1075 | 3.1075 | 3.1075 | 0.0 | 89.91 Neigh | 0.041847 | 0.041847 | 0.041847 | 0.0 | 1.21 Comm | 0.075918 | 0.075918 | 0.075918 | 0.0 | 2.20 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.01 Modify | 0.0014095 | 0.0014095 | 0.0014095 | 0.0 | 0.04 Other | | 0.2291 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 541547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541547 -380.33908 -380.33908 106.71359 525.34381 -142.81758 -62.385459 -380.33908 0 541600 -380.33919 -380.33919 -4.1449676 -5.0350748 -4.0497039 -3.3501243 -380.33919 0 541700 -380.33919 -380.33919 0.023461429 -0.14111681 -0.088382355 0.29988345 -380.33919 0 541800 -380.33919 -380.33919 0.058045812 0.12545222 0.05184652 -0.0031613024 -380.33919 0 541900 -380.33919 -380.33919 -3.1355711e-05 -0.008561457 -0.0034806572 0.011948047 -380.33919 0 542000 -380.33919 -380.33919 -1.4872963e-07 3.2620173e-06 3.2400691e-06 -6.9482753e-06 -380.33919 0 542100 -380.33919 -380.33919 4.644792e-09 -1.793606e-08 1.7148678e-08 1.4721758e-08 -380.33919 0 542150 -380.33919 -380.33919 -1.4770072e-08 5.7023429e-09 -1.7913558e-08 -3.2099002e-08 -380.33919 0 Loop time of 1.88548 on 1 procs for 603 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.339079165 -380.339192571 -380.339192571 Force two-norm initial, final = 0.478727 3.26861e-11 Force max component initial, final = 0.458737 2.80334e-11 Final line search alpha, max atom move = 1 2.80334e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6492 | 1.6492 | 1.6492 | 0.0 | 87.47 Neigh | 0.02724 | 0.02724 | 0.02724 | 0.0 | 1.44 Comm | 0.038897 | 0.038897 | 0.038897 | 0.0 | 2.06 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.04 Other | | 0.1693 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 542150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542150 -380.39429 -380.39429 116.55739 507.83545 -203.69383 45.530545 -380.39429 0 542200 -380.3944 -380.3944 0.46369041 -2.3037836 1.657277 2.0375778 -380.3944 0 542300 -380.3944 -380.3944 -0.74266978 0.29209415 -2.4527102 -0.067393311 -380.3944 0 542400 -380.3944 -380.3944 -0.026350823 -0.087169076 0.0023448265 0.0057717807 -380.3944 0 542500 -380.3944 -380.3944 -0.017194383 0.0090657313 -0.030856531 -0.029792349 -380.3944 0 542563 -380.3944 -380.3944 3.5201852e-05 0.0010949563 -0.0008519151 -0.00013743567 -380.3944 0 Loop time of 1.21604 on 1 procs for 413 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.394293208 -380.394401463 -380.394401463 Force two-norm initial, final = 0.479723 1.26135e-06 Force max component initial, final = 0.443479 9.55966e-07 Final line search alpha, max atom move = 1 9.55966e-07 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0959 | 1.0959 | 1.0959 | 0.0 | 90.12 Neigh | 0.0065551 | 0.0065551 | 0.0065551 | 0.0 | 0.54 Comm | 0.016789 | 0.016789 | 0.016789 | 0.0 | 1.38 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.04 Other | | 0.09619 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542563 -380.42743 -380.42743 80.843048 417.44393 -267.10164 92.186854 -380.42743 0 542600 -380.42755 -380.42755 5.6403521 8.1526678 10.01923 -1.250841 -380.42755 0 542700 -380.42755 -380.42755 0.64657613 0.63369149 0.67693374 0.62910317 -380.42755 0 542800 -380.42755 -380.42755 0.11476058 0.13012451 0.11629812 0.097859127 -380.42755 0 542900 -380.42755 -380.42755 0.0029732077 0.008000785 0.010838897 -0.0099200589 -380.42755 0 543000 -380.42755 -380.42755 -3.0273747e-05 -1.9404441e-05 -4.7615946e-05 -2.3800853e-05 -380.42755 0 543100 -380.42755 -380.42755 -5.2799798e-07 3.8868118e-07 -7.1319398e-08 -1.9013557e-06 -380.42755 0 543187 -380.42755 -380.42755 -2.9319176e-08 -4.2106388e-08 -4.1215749e-08 -4.6353912e-09 -380.42755 0 Loop time of 2.30687 on 1 procs for 624 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 = -380.42743088 -380.427549721 -380.427549721 Force two-norm initial, final = 0.440726 5.17518e-11 Force max component initial, final = 0.364572 3.67655e-11 Final line search alpha, max atom move = 1 3.67655e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0407 | 2.0407 | 2.0407 | 0.0 | 88.46 Neigh | 0.067553 | 0.067553 | 0.067553 | 0.0 | 2.93 Comm | 0.057971 | 0.057971 | 0.057971 | 0.0 | 2.51 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.03 Other | | 0.1397 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 543187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543187 -380.43736 -380.43736 52.849336 318.95885 -271.59158 111.18073 -380.43736 0 543200 -380.43746 -380.43746 17.246934 19.022842 11.699431 21.018528 -380.43746 0 543300 -380.43748 -380.43748 -1.6085799 1.0588171 -0.7153297 -5.1692271 -380.43748 0 543400 -380.43748 -380.43748 -0.31522749 -0.17721731 -0.18371228 -0.58475288 -380.43748 0 543500 -380.43748 -380.43748 0.016246712 -0.031895451 -0.061425731 0.14206132 -380.43748 0 543600 -380.43748 -380.43748 9.4279058e-05 -0.00067820433 0.0045978104 -0.0036367689 -380.43748 0 543700 -380.43748 -380.43748 7.9516955e-06 -1.2895976e-05 9.2981066e-06 2.7452956e-05 -380.43748 0 543800 -380.43748 -380.43748 -1.0017572e-06 -2.3973744e-07 -1.5462407e-06 -1.2192935e-06 -380.43748 0 543900 -380.43748 -380.43748 1.8432594e-07 2.7188647e-07 2.5447116e-07 2.6620207e-08 -380.43748 0 543981 -380.43748 -380.43748 -4.5944648e-09 -6.1469439e-09 -9.1201759e-09 1.4837254e-09 -380.43748 0 Loop time of 2.21839 on 1 procs for 794 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.437363549 -380.437479777 -380.437479777 Force two-norm initial, final = 0.379269 1.14514e-11 Force max component initial, final = 0.278578 7.96777e-12 Final line search alpha, max atom move = 1 7.96777e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9351 | 1.9351 | 1.9351 | 0.0 | 87.23 Neigh | 0.05076 | 0.05076 | 0.05076 | 0.0 | 2.29 Comm | 0.067909 | 0.067909 | 0.067909 | 0.0 | 3.06 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.0010283 | 0.0010283 | 0.0010283 | 0.0 | 0.05 Other | | 0.1633 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 543981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543981 -380.42534 -380.42534 34.501273 204.17902 -231.97595 131.30074 -380.42534 0 544000 -380.42545 -380.42545 -0.75899724 -17.817978 18.310624 -2.7696373 -380.42545 0 544100 -380.42546 -380.42546 -1.6468886 -1.0219312 -2.6309093 -1.2878254 -380.42546 0 544168 -380.42546 -380.42546 0.0051717454 -0.0041756195 0.034720311 -0.015029455 -380.42546 0 Loop time of 0.392285 on 1 procs for 187 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.425343293 -380.425462317 -380.425462317 Force two-norm initial, final = 0.294522 5.36053e-05 Force max component initial, final = 0.202618 3.03331e-05 Final line search alpha, max atom move = 1 3.03331e-05 Iterations, force evaluations = 187 374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33949 | 0.33949 | 0.33949 | 0.0 | 86.54 Neigh | 0.014811 | 0.014811 | 0.014811 | 0.0 | 3.78 Comm | 0.0093837 | 0.0093837 | 0.0093837 | 0.0 | 2.39 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.01 Modify | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.06 Other | | 0.0283 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 544168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544168 -380.39321 -380.39321 24.784764 81.725953 -173.43056 166.0589 -380.39321 0 544200 -380.39333 -380.39333 -10.365348 11.337785 -25.647236 -16.786592 -380.39333 0 544300 -380.39335 -380.39335 -0.23617179 -0.14475804 -0.42313363 -0.1406237 -380.39335 0 544400 -380.39335 -380.39335 -0.02678276 -0.067410957 0.0040584528 -0.016995777 -380.39335 0 544500 -380.39335 -380.39335 -0.0072305907 -0.0066396915 -0.0074264283 -0.0076256524 -380.39335 0 544565 -380.39335 -380.39335 0.0054890798 0.012457063 0.0017754656 0.0022347106 -380.39335 0 Loop time of 0.952862 on 1 procs for 397 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 = -380.393209214 -380.393349882 -380.393349882 Force two-norm initial, final = 0.223871 1.19993e-05 Force max component initial, final = 0.151489 1.0881e-05 Final line search alpha, max atom move = 1 1.0881e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82486 | 0.82486 | 0.82486 | 0.0 | 86.57 Neigh | 0.033254 | 0.033254 | 0.033254 | 0.0 | 3.49 Comm | 0.01926 | 0.01926 | 0.01926 | 0.0 | 2.02 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.05 Other | | 0.07488 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 544565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544565 -380.34267 -380.34267 14.580553 -44.016831 -109.05174 196.81023 -380.34267 0 544600 -380.34283 -380.34283 -2.6423294 -1.275779 -0.74570032 -5.9055089 -380.34283 0 544700 -380.34283 -380.34283 -2.087175 0.1242447 -0.74513173 -5.6406381 -380.34283 0 544800 -380.34283 -380.34283 -0.088466762 0.17428873 -0.20500115 -0.23468786 -380.34283 0 544900 -380.34283 -380.34283 -0.0063723606 -0.010571995 0.0021286277 -0.010673715 -380.34283 0 545000 -380.34283 -380.34283 -1.9470317e-05 3.9805431e-05 8.0125393e-05 -0.00017834178 -380.34283 0 545100 -380.34283 -380.34283 -1.1211128e-05 -9.6009216e-06 -8.1353481e-06 -1.5897115e-05 -380.34283 0 545200 -380.34283 -380.34283 -4.6635665e-09 2.0146219e-08 -1.3099987e-08 -2.1036931e-08 -380.34283 0 545222 -380.34283 -380.34283 -1.2779884e-08 -8.7271462e-09 -1.1661674e-08 -1.795083e-08 -380.34283 0 Loop time of 1.77963 on 1 procs for 657 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 = -380.34266986 -380.342834091 -380.342834091 Force two-norm initial, final = 0.203544 2.4389e-11 Force max component initial, final = 0.171918 1.56789e-11 Final line search alpha, max atom move = 1 1.56789e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6264 | 1.6264 | 1.6264 | 0.0 | 91.39 Neigh | 0.023788 | 0.023788 | 0.023788 | 0.0 | 1.34 Comm | 0.030913 | 0.030913 | 0.030913 | 0.0 | 1.74 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.05 Other | | 0.09743 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 545222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545222 -380.27486 -380.27486 3.7686575 -161.63295 -48.626895 221.56582 -380.27486 0 545300 -380.27506 -380.27506 1.8828767 2.2661094 -0.63250334 4.0150239 -380.27506 0 545400 -380.27506 -380.27506 -1.2595052 -0.75696444 -1.6748548 -1.3466965 -380.27506 0 545500 -380.27506 -380.27506 0.00039034908 -0.0028755902 0.00064606965 0.0034005678 -380.27506 0 545600 -380.27506 -380.27506 3.0484829e-07 2.0804247e-06 -2.7027796e-06 1.5368997e-06 -380.27506 0 545700 -380.27506 -380.27506 8.6627427e-08 8.0415637e-08 4.7122033e-08 1.3234461e-07 -380.27506 0 545768 -380.27506 -380.27506 -1.0523136e-08 -5.0657797e-09 -6.1860424e-10 -2.5885025e-08 -380.27506 0 Loop time of 1.33261 on 1 procs for 546 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 = -380.274861378 -380.275060605 -380.275060605 Force two-norm initial, final = 0.246865 2.54382e-11 Force max component initial, final = 0.193549 2.26092e-11 Final line search alpha, max atom move = 1 2.26092e-11 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1259 | 1.1259 | 1.1259 | 0.0 | 84.49 Neigh | 0.06086 | 0.06086 | 0.06086 | 0.0 | 4.57 Comm | 0.039431 | 0.039431 | 0.039431 | 0.0 | 2.96 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.06 Other | | 0.1055 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 545768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545768 -380.19032 -380.19032 5.7800383 -249.82201 1.1449511 266.01717 -380.19032 0 545800 -380.19061 -380.19061 -9.1225339 -8.0751393 -8.6019706 -10.690492 -380.19061 0 545900 -380.19063 -380.19063 -3.9733451 -4.9318998 -5.4340185 -1.5541172 -380.19063 0 546000 -380.19063 -380.19063 -0.20466984 -0.15639381 -0.71869442 0.2610787 -380.19063 0 546100 -380.19063 -380.19063 0.63000844 0.10146401 0.59532245 1.1932389 -380.19063 0 546200 -380.19063 -380.19063 0.0046869792 -0.019570444 0.0053641911 0.028267191 -380.19063 0 546300 -380.19063 -380.19063 0.0039679278 0.0039055671 0.0044377617 0.0035604545 -380.19063 0 546400 -380.19063 -380.19063 -9.6373211e-05 0.00016082775 -0.00017788617 -0.00027206122 -380.19063 0 546439 -380.19063 -380.19063 2.8255124e-05 3.643875e-05 2.6954201e-05 2.1372422e-05 -380.19063 0 Loop time of 1.56093 on 1 procs for 671 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 = -380.190315508 -380.19063402 -380.19063402 Force two-norm initial, final = 0.323766 4.53289e-08 Force max component initial, final = 0.232384 3.18381e-08 Final line search alpha, max atom move = 1 3.18381e-08 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.372 | 1.372 | 1.372 | 0.0 | 87.90 Neigh | 0.040425 | 0.040425 | 0.040425 | 0.0 | 2.59 Comm | 0.044833 | 0.044833 | 0.044833 | 0.0 | 2.87 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.05 Other | | 0.1026 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 546439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546439 -380.09001 -380.09001 9.7728572 -341.48181 28.878577 341.92181 -380.09001 0 546500 -380.09064 -380.09064 -3.6366375 -4.8789213 -6.1915622 0.16057103 -380.09064 0 546600 -380.09064 -380.09064 -1.4724956 -1.1871325 -2.0298155 -1.2005389 -380.09064 0 546700 -380.09064 -380.09064 -0.0076260832 -0.0029124929 -0.0050018233 -0.014963933 -380.09064 0 546794 -380.09064 -380.09064 0.0068573985 0.0068196463 0.0068381126 0.0069144365 -380.09064 0 Loop time of 0.88207 on 1 procs for 355 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 = -380.090010424 -380.090644432 -380.090644432 Force two-norm initial, final = 0.431175 1.03972e-05 Force max component initial, final = 0.298697 6.03935e-06 Final line search alpha, max atom move = 1 6.03935e-06 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78033 | 0.78033 | 0.78033 | 0.0 | 88.47 Neigh | 0.028281 | 0.028281 | 0.028281 | 0.0 | 3.21 Comm | 0.018175 | 0.018175 | 0.018175 | 0.0 | 2.06 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.05 Other | | 0.05473 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 546794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546794 -380.03464 -380.03464 -28.135888 -0.47518938 -260.33458 176.40211 -380.03464 0 546800 -380.0348 -380.0348 -56.336953 -45.387673 -62.481152 -61.142035 -380.0348 0 546900 -380.03484 -380.03484 6.0023267 6.5045816 9.0002273 2.502171 -380.03484 0 547000 -380.03484 -380.03484 -0.037136163 0.38918687 0.0061611398 -0.5067565 -380.03484 0 547100 -380.03484 -380.03484 0.0051011913 0.005811218 0.007329241 0.0021631149 -380.03484 0 547200 -380.03484 -380.03484 -3.8568817e-07 -2.1319758e-06 -2.169192e-06 3.1441032e-06 -380.03484 0 547300 -380.03484 -380.03484 -4.517491e-08 -5.7874701e-08 -3.0271135e-08 -4.7378894e-08 -380.03484 0 547313 -380.03484 -380.03484 -1.3286185e-08 -1.3020797e-08 -1.1716903e-08 -1.5120857e-08 -380.03484 0 Loop time of 1.67979 on 1 procs for 519 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.034642859 -380.034843321 -380.034843321 Force two-norm initial, final = 0.278789 2.27916e-11 Force max component initial, final = 0.227429 1.32081e-11 Final line search alpha, max atom move = 1 1.32081e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5158 | 1.5158 | 1.5158 | 0.0 | 90.24 Neigh | 0.021776 | 0.021776 | 0.021776 | 0.0 | 1.30 Comm | 0.024162 | 0.024162 | 0.024162 | 0.0 | 1.44 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.04 Other | | 0.1172 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 547313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547313 -379.91031 -379.91031 2.2730936 -452.99496 -3.6534981 463.46773 -379.91031 0 547400 -379.91179 -379.91179 5.3042265 13.556921 11.543518 -9.1877602 -379.91179 0 547500 -379.91181 -379.91181 -0.028080889 0.018430769 1.1802027 -1.2828761 -379.91181 0 547600 -379.91181 -379.91181 -0.26611912 -0.3048211 -1.6847211 1.1911848 -379.91181 0 547700 -379.91181 -379.91181 0.11647658 0.17859546 0.062960715 0.10787356 -379.91181 0 547800 -379.91181 -379.91181 -8.5907272e-06 -0.00016007016 -5.8107995e-05 0.00019240598 -379.91181 0 547900 -379.91181 -379.91181 -1.942889e-07 3.0557639e-06 -3.0045535e-06 -6.3407706e-07 -379.91181 0 548000 -379.91181 -379.91181 -8.1882348e-09 1.3701055e-09 6.7375586e-09 -3.2672368e-08 -379.91181 0 548054 -379.91181 -379.91181 1.9045762e-09 2.3027043e-09 3.8746875e-09 -4.6366316e-10 -379.91181 0 Loop time of 2.12961 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 = -379.910305451 -379.911809831 -379.911809831 Force two-norm initial, final = 0.581456 4.8503e-12 Force max component initial, final = 0.404884 3.38472e-12 Final line search alpha, max atom move = 1 3.38472e-12 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.752 | 1.752 | 1.752 | 0.0 | 82.27 Neigh | 0.11517 | 0.11517 | 0.11517 | 0.0 | 5.41 Comm | 0.066959 | 0.066959 | 0.066959 | 0.0 | 3.14 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.05 Other | | 0.1943 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 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 : 548054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548054 -379.78294 -379.78294 58.925096 -389.13821 49.392173 516.52133 -379.78294 0 548100 -379.78493 -379.78493 -69.402199 -47.15753 -60.093668 -100.9554 -379.78493 0 548200 -379.78501 -379.78501 16.597596 19.451227 14.229232 16.112329 -379.78501 0 548300 -379.78501 -379.78501 -1.1302094 -3.708438 -2.1798798 2.4976897 -379.78501 0 548400 -379.78501 -379.78501 -0.015529781 0.10341843 -0.12359804 -0.026409725 -379.78501 0 548500 -379.78501 -379.78501 -0.001929076 0.00052981718 0.0046868483 -0.011003893 -379.78501 0 548600 -379.78501 -379.78501 -0.011671569 -0.010316658 -0.0199261 -0.004771949 -379.78501 0 548700 -379.78501 -379.78501 -0.00051916893 -0.00042541652 8.4323838e-05 -0.0012164141 -379.78501 0 548800 -379.78501 -379.78501 -2.4323135e-06 6.4515641e-05 -2.3926355e-05 -4.7886227e-05 -379.78501 0 548900 -379.78501 -379.78501 1.9450605e-08 1.1605315e-08 2.1898434e-08 2.4848067e-08 -379.78501 0 549000 -379.78501 -379.78501 9.1903252e-10 7.4331935e-10 7.5953446e-10 1.2542437e-09 -379.78501 0 549002 -379.78501 -379.78501 -6.6530717e-09 -6.8598088e-09 -4.2765108e-09 -8.8228956e-09 -379.78501 0 Loop time of 2.70909 on 1 procs for 948 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 = -379.782937132 -379.785013124 -379.785013124 Force two-norm initial, final = 0.587477 1.05217e-11 Force max component initial, final = 0.451253 7.70679e-12 Final line search alpha, max atom move = 1 7.70679e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.331 | 2.331 | 2.331 | 0.0 | 86.05 Neigh | 0.10457 | 0.10457 | 0.10457 | 0.0 | 3.86 Comm | 0.092714 | 0.092714 | 0.092714 | 0.0 | 3.42 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.0011847 | 0.0011847 | 0.0011847 | 0.0 | 0.04 Other | | 0.1793 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 Neighbor list builds = 127 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549002 -379.66141 -379.66141 138.58287 -246.42514 107.76197 554.41177 -379.66141 0 549100 -379.66391 -379.66391 2.6409943 4.7373312 3.2698322 -0.084180343 -379.66391 0 549200 -379.66392 -379.66392 -0.12811883 -0.77783933 -0.27565333 0.66913617 -379.66392 0 549300 -379.66392 -379.66392 -0.19270043 -0.1177182 -0.33730267 -0.12308041 -379.66392 0 549400 -379.66392 -379.66392 -0.0004503444 -0.00036495134 -0.0015374081 0.00055132618 -379.66392 0 549436 -379.66392 -379.66392 -9.7852818e-06 5.8117759e-05 4.1427894e-06 -9.1616394e-05 -379.66392 0 Loop time of 1.08808 on 1 procs for 434 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 = -379.661405726 -379.663920735 -379.663920735 Force two-norm initial, final = 0.563594 1.05483e-07 Force max component initial, final = 0.484412 8.00429e-08 Final line search alpha, max atom move = 1 8.00429e-08 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95283 | 0.95283 | 0.95283 | 0.0 | 87.57 Neigh | 0.024103 | 0.024103 | 0.024103 | 0.0 | 2.22 Comm | 0.019731 | 0.019731 | 0.019731 | 0.0 | 1.81 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.05 Other | | 0.09081 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 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 : 549436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549436 -379.55527 -379.55527 199.29931 -118.15497 149.55178 566.50111 -379.55527 0 549500 -379.55786 -379.55786 23.867101 9.5441024 13.719819 48.33738 -379.55786 0 549600 -379.55788 -379.55788 0.71617112 -0.59401968 -3.1828566 5.9253896 -379.55788 0 549700 -379.55788 -379.55788 -1.8230924 -4.0449357 -1.5221903 0.097848806 -379.55788 0 549800 -379.55788 -379.55788 0.40049225 0.40132314 0.46328156 0.33687204 -379.55788 0 549900 -379.55788 -379.55788 0.044003686 0.070014123 0.039486275 0.022510661 -379.55788 0 550000 -379.55788 -379.55788 -0.0031502356 -0.010709333 -0.0031425103 0.0044011367 -379.55788 0 550100 -379.55788 -379.55788 -0.00015907066 -0.0012081573 0.00056694424 0.00016400106 -379.55788 0 550200 -379.55788 -379.55788 -1.2595798e-06 8.6315886e-07 -1.0358587e-07 -4.5383124e-06 -379.55788 0 550300 -379.55788 -379.55788 -4.9559929e-08 -3.2773854e-08 -6.2007203e-08 -5.3898731e-08 -379.55788 0 550400 -379.55788 -379.55788 -2.2334857e-08 8.8818399e-09 -3.1180002e-08 -4.4706408e-08 -379.55788 0 550500 -379.55788 -379.55788 -1.0019211e-07 -1.1773244e-07 -4.9242128e-08 -1.3360177e-07 -379.55788 0 550599 -379.55788 -379.55788 9.2558303e-10 1.1050179e-09 3.7386093e-10 1.2978702e-09 -379.55788 0 Loop time of 3.40774 on 1 procs for 1163 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.555267482 -379.557879005 -379.557879005 Force two-norm initial, final = 0.546752 1.96595e-12 Force max component initial, final = 0.495079 1.13423e-12 Final line search alpha, max atom move = 1 1.13423e-12 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0413 | 3.0413 | 3.0413 | 0.0 | 89.25 Neigh | 0.095903 | 0.095903 | 0.095903 | 0.0 | 2.81 Comm | 0.063441 | 0.063441 | 0.063441 | 0.0 | 1.86 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.01 Modify | 0.001471 | 0.001471 | 0.001471 | 0.0 | 0.04 Other | | 0.2053 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 550599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550599 -379.4709 -379.4709 182.21255 -134.05091 158.4481 522.24046 -379.4709 0 550600 -379.47096 -379.47096 -174.44477 -273.1065 -150.25944 -99.968371 -379.47096 0 550700 -379.47297 -379.47297 5.4601845 7.3316117 -3.9180937 12.967036 -379.47297 0 550800 -379.47297 -379.47297 0.18631579 0.24071552 0.31720262 0.0010292253 -379.47297 0 550900 -379.47297 -379.47297 -0.24708076 -0.26161892 -0.28668913 -0.19293424 -379.47297 0 551000 -379.47297 -379.47297 -0.0074162449 -0.0098599899 -0.0040913094 -0.0082974355 -379.47297 0 551100 -379.47297 -379.47297 -0.0057367335 -0.003558792 -0.0057073078 -0.0079441007 -379.47297 0 551200 -379.47297 -379.47297 -7.2879041e-06 1.4378709e-05 -2.426238e-05 -1.1980041e-05 -379.47297 0 551250 -379.47297 -379.47297 -1.3351636e-05 8.1748822e-05 -0.00015503331 3.3229581e-05 -379.47297 0 Loop time of 1.54644 on 1 procs for 651 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 = -379.470900265 -379.472967483 -379.472967483 Force two-norm initial, final = 0.509065 1.56635e-07 Force max component initial, final = 0.456532 1.35553e-07 Final line search alpha, max atom move = 1 1.35553e-07 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3883 | 1.3883 | 1.3883 | 0.0 | 89.77 Neigh | 0.038952 | 0.038952 | 0.038952 | 0.0 | 2.52 Comm | 0.029802 | 0.029802 | 0.029802 | 0.0 | 1.93 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00080419 | 0.00080419 | 0.00080419 | 0.0 | 0.05 Other | | 0.08844 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 551250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551250 -379.40878 -379.40878 78.569947 -304.32562 129.37257 410.6629 -379.40878 0 551300 -379.40983 -379.40983 -9.1006278 -3.1530265 -2.0826101 -22.066247 -379.40983 0 551400 -379.40988 -379.40988 -1.4056449 -1.8003106 -2.1280372 -0.28858697 -379.40988 0 551500 -379.40988 -379.40988 0.35702872 0.1983326 0.40958634 0.46316722 -379.40988 0 551600 -379.40988 -379.40988 0.015171031 -0.016027795 0.035034023 0.026506865 -379.40988 0 551700 -379.40988 -379.40988 -0.00084518067 -0.00089210595 -0.0007986851 -0.00084475095 -379.40988 0 551800 -379.40988 -379.40988 -6.3187911e-08 4.4954861e-08 -2.8867732e-07 5.4158722e-08 -379.40988 0 551900 -379.40988 -379.40988 -3.2512774e-09 -1.0899864e-08 -1.5174426e-08 1.6320457e-08 -379.40988 0 551963 -379.40988 -379.40988 -1.3024966e-09 -9.5295774e-10 -1.6680684e-09 -1.2864635e-09 -379.40988 0 Loop time of 1.97853 on 1 procs for 713 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 = -379.408776044 -379.409884056 -379.409884056 Force two-norm initial, final = 0.469025 2.98533e-12 Force max component initial, final = 0.359098 1.45873e-12 Final line search alpha, max atom move = 1 1.45873e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7364 | 1.7364 | 1.7364 | 0.0 | 87.76 Neigh | 0.029726 | 0.029726 | 0.029726 | 0.0 | 1.50 Comm | 0.065639 | 0.065639 | 0.065639 | 0.0 | 3.32 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.04 Other | | 0.1457 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 551963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551963 -379.36837 -379.36837 45.389516 -276.22921 87.239325 325.15843 -379.36837 0 552000 -379.36888 -379.36888 4.7111319 -8.3102245 36.135499 -13.691878 -379.36888 0 552100 -379.36893 -379.36893 -0.47688233 5.8080633 -2.8420815 -4.3966287 -379.36893 0 552200 -379.36893 -379.36893 -0.015204405 -0.073952194 -0.0045232265 0.032862205 -379.36893 0 552300 -379.36893 -379.36893 -0.026358657 0.034587142 -0.07042197 -0.043241144 -379.36893 0 552400 -379.36893 -379.36893 -0.0041819315 -0.010941718 -0.0037830674 0.0021789908 -379.36893 0 552500 -379.36893 -379.36893 -7.1618486e-05 -8.2437823e-05 -3.8533396e-05 -9.3884239e-05 -379.36893 0 552600 -379.36893 -379.36893 2.050397e-07 2.6932457e-06 -4.3542643e-07 -1.6427002e-06 -379.36893 0 552700 -379.36893 -379.36893 -1.3814832e-08 3.4180544e-07 1.1775538e-07 -5.0100531e-07 -379.36893 0 552800 -379.36893 -379.36893 -1.7207859e-09 -1.4571358e-08 2.8176804e-08 -1.8767803e-08 -379.36893 0 552875 -379.36893 -379.36893 1.2610905e-09 -5.5051224e-09 2.2480322e-09 7.0403617e-09 -379.36893 0 Loop time of 2.14366 on 1 procs for 912 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 = -379.368365701 -379.368925621 -379.368925621 Force two-norm initial, final = 0.384351 8.20108e-12 Force max component initial, final = 0.284385 6.15692e-12 Final line search alpha, max atom move = 1 6.15692e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9628 | 1.9628 | 1.9628 | 0.0 | 91.57 Neigh | 0.032384 | 0.032384 | 0.032384 | 0.0 | 1.51 Comm | 0.036493 | 0.036493 | 0.036493 | 0.0 | 1.70 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0010078 | 0.0010078 | 0.0010078 | 0.0 | 0.05 Other | | 0.1107 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552875 -379.35237 -379.35237 71.390285 -81.149155 44.240286 251.07972 -379.35237 0 552900 -379.35257 -379.35257 -5.2213182 -5.8118719 -3.4349235 -6.4171591 -379.35257 0 553000 -379.35261 -379.35261 0.1290675 4.2950395 1.9928504 -5.9006874 -379.35261 0 553100 -379.35262 -379.35262 2.1656885 6.1377833 2.7023872 -2.3431051 -379.35262 0 553200 -379.35262 -379.35262 -1.7347307 -1.1737877 -1.7181426 -2.3122618 -379.35262 0 553300 -379.35262 -379.35262 0.0098994931 0.07133741 0.014525489 -0.056164419 -379.35262 0 553374 -379.35262 -379.35262 0.0072186317 -0.006339146 0.033995016 -0.0059999751 -379.35262 0 Loop time of 1.29965 on 1 procs for 499 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 = -379.352370628 -379.35262096 -379.35262096 Force two-norm initial, final = 0.235888 5.03141e-05 Force max component initial, final = 0.219627 2.97398e-05 Final line search alpha, max atom move = 1 2.97398e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1498 | 1.1498 | 1.1498 | 0.0 | 88.47 Neigh | 0.031139 | 0.031139 | 0.031139 | 0.0 | 2.40 Comm | 0.020272 | 0.020272 | 0.020272 | 0.0 | 1.56 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.04 Other | | 0.09778 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553374 -379.36219 -379.36219 90.460409 135.05393 -3.0879333 139.41523 -379.36219 0 553400 -379.36224 -379.36224 7.9272411 0.85796792 17.582036 5.3417195 -379.36224 0 553500 -379.36225 -379.36225 3.2673314 2.3755951 1.9682544 5.4581449 -379.36225 0 553600 -379.36225 -379.36225 -3.1653239 -4.9974084 -1.8227107 -2.6758527 -379.36225 0 553700 -379.36225 -379.36225 0.29695549 0.79676537 -0.6324174 0.72651849 -379.36225 0 553800 -379.36225 -379.36225 -0.66109251 -0.6562802 -0.6923148 -0.63468253 -379.36225 0 553900 -379.36225 -379.36225 -0.3490098 -0.1769006 -0.07800377 -0.79212504 -379.36225 0 553917 -379.36225 -379.36225 -0.014281721 -0.057354761 0.002447871 0.012061726 -379.36225 0 Loop time of 1.49265 on 1 procs for 543 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 = -379.362188637 -379.362254306 -379.362254306 Force two-norm initial, final = 0.170616 8.7656e-05 Force max component initial, final = 0.121966 5.01773e-05 Final line search alpha, max atom move = 1 5.01773e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3532 | 1.3532 | 1.3532 | 0.0 | 90.66 Neigh | 0.022186 | 0.022186 | 0.022186 | 0.0 | 1.49 Comm | 0.023779 | 0.023779 | 0.023779 | 0.0 | 1.59 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.04 Other | | 0.09264 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 553917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553917 -379.39645 -379.39645 58.153214 273.21688 -59.403777 -39.353457 -379.39645 0 554000 -379.39661 -379.39661 -5.8938985 -1.5722117 -11.044099 -5.0653847 -379.39661 0 554100 -379.39661 -379.39661 -1.721689 -4.9962278 -0.30253366 0.13369456 -379.39661 0 554200 -379.39661 -379.39661 -0.68982733 0.45214407 -2.3720833 -0.1495428 -379.39661 0 554300 -379.39661 -379.39661 -0.69310368 -2.0327572 -0.88861942 0.84206561 -379.39661 0 554400 -379.39661 -379.39661 1.987067 2.6828473 0.88212752 2.3962264 -379.39661 0 554500 -379.39661 -379.39661 0.38520373 0.085567044 0.18377189 0.88627227 -379.39661 0 554600 -379.39661 -379.39661 0.87585023 1.2428195 0.84978199 0.53494924 -379.39661 0 554676 -379.39661 -379.39661 -0.072711897 -0.072520314 -0.072021524 -0.073593855 -379.39661 0 Loop time of 1.8152 on 1 procs for 759 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 = -379.396445498 -379.396614719 -379.396614719 Force two-norm initial, final = 0.249801 0.000135715 Force max component initial, final = 0.239042 6.43927e-05 Final line search alpha, max atom move = 1 6.43927e-05 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5914 | 1.5914 | 1.5914 | 0.0 | 87.67 Neigh | 0.059226 | 0.059226 | 0.059226 | 0.0 | 3.26 Comm | 0.042213 | 0.042213 | 0.042213 | 0.0 | 2.33 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.05 Other | | 0.1213 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 554676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554676 -379.4531 -379.4531 -57.527148 236.09557 -117.30891 -291.3681 -379.4531 0 554700 -379.45393 -379.45393 -35.779394 -49.845737 -0.75455745 -56.737888 -379.45393 0 554800 -379.45408 -379.45408 0.71634412 -0.70605105 1.2938557 1.5612277 -379.45408 0 554900 -379.45408 -379.45408 0.29838982 0.52818317 0.59500991 -0.22802363 -379.45408 0 555000 -379.45409 -379.45409 0.0045998854 2.8800191 -0.69596424 -2.1702552 -379.45409 0 555100 -379.45409 -379.45409 0.0040907587 -0.010089142 0.020822557 0.0015388612 -379.45409 0 555200 -379.45409 -379.45409 0.0016296719 0.0080665589 -0.0021079964 -0.001069547 -379.45409 0 555298 -379.45409 -379.45409 0.017509395 0.0071939681 0.00069763202 0.044636584 -379.45409 0 Loop time of 1.23215 on 1 procs for 622 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 = -379.453104991 -379.454085104 -379.454085104 Force two-norm initial, final = 0.353535 4.257e-05 Force max component initial, final = 0.25492 3.90551e-05 Final line search alpha, max atom move = 1 3.90551e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0778 | 1.0778 | 1.0778 | 0.0 | 87.48 Neigh | 0.055314 | 0.055314 | 0.055314 | 0.0 | 4.49 Comm | 0.026195 | 0.026195 | 0.026195 | 0.0 | 2.13 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.05 Other | | 0.07204 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 555298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555298 -379.534 -379.534 -225.34897 31.299648 -143.06228 -564.28427 -379.534 0 555300 -379.53409 -379.53409 -35.716301 -82.968088 -74.940285 50.75947 -379.53409 0 555400 -379.53668 -379.53668 20.245837 27.380718 30.503765 2.8530298 -379.53668 0 555500 -379.53674 -379.53674 4.3462763 1.8850834 0.1761433 10.977602 -379.53674 0 555600 -379.53675 -379.53675 -8.5316367 -10.528584 -11.272364 -3.7939627 -379.53675 0 555700 -379.53675 -379.53675 -1.982769 0.7186397 -4.5063697 -2.160577 -379.53675 0 555800 -379.53675 -379.53675 -0.024808834 -0.046939056 0.0301077 -0.057595145 -379.53675 0 555900 -379.53675 -379.53675 -0.0010001191 -0.0010486561 -0.0017978304 -0.00015387063 -379.53675 0 556000 -379.53675 -379.53675 -8.2130641e-05 -8.1373027e-05 -8.6726377e-05 -7.829252e-05 -379.53675 0 556100 -379.53675 -379.53675 -1.4819225e-09 -2.9973773e-08 1.9846282e-08 5.6817234e-09 -379.53675 0 556130 -379.53675 -379.53675 2.9599746e-08 -2.4388622e-09 2.0647793e-08 7.0590308e-08 -379.53675 0 Loop time of 2.09528 on 1 procs for 832 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 = -379.534000832 -379.536748359 -379.536748359 Force two-norm initial, final = 0.528362 6.89179e-11 Force max component initial, final = 0.493603 6.17484e-11 Final line search alpha, max atom move = 1 6.17484e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.622 | 1.622 | 1.622 | 0.0 | 77.41 Neigh | 0.25581 | 0.25581 | 0.25581 | 0.0 | 12.21 Comm | 0.046871 | 0.046871 | 0.046871 | 0.0 | 2.24 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.04 Other | | 0.1695 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 Neighbor list builds = 294 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556130 -379.64228 -379.64228 -273.23434 15.18932 -129.11164 -705.7807 -379.64228 0 556200 -379.64605 -379.64605 -31.180328 -32.996952 -47.356249 -13.187782 -379.64605 0 556300 -379.64612 -379.64612 -0.92888651 -2.4887739 0.010589291 -0.30847489 -379.64612 0 556400 -379.64612 -379.64612 0.016225102 0.068796608 -0.057698854 0.037577552 -379.64612 0 556500 -379.64612 -379.64612 3.5796047e-05 0.00012211088 -4.9691399e-05 3.4968657e-05 -379.64612 0 556600 -379.64612 -379.64612 -6.5870831e-08 -6.5598817e-06 5.708628e-06 6.5364118e-07 -379.64612 0 556700 -379.64612 -379.64612 5.4276265e-09 -4.983729e-08 -1.073655e-08 7.6856719e-08 -379.64612 0 556729 -379.64612 -379.64612 8.4422412e-09 1.8436825e-08 -1.1288872e-08 1.8178771e-08 -379.64612 0 Loop time of 1.33723 on 1 procs for 599 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 = -379.642283396 -379.646122355 -379.646122355 Force two-norm initial, final = 0.65053 2.53689e-11 Force max component initial, final = 0.617129 1.6113e-11 Final line search alpha, max atom move = 1 1.6113e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1248 | 1.1248 | 1.1248 | 0.0 | 84.11 Neigh | 0.094658 | 0.094658 | 0.094658 | 0.0 | 7.08 Comm | 0.043582 | 0.043582 | 0.043582 | 0.0 | 3.26 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.05 Other | | 0.0734 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 Neighbor list builds = 101 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 : 556729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556729 -379.77262 -379.77262 -196.01221 194.19276 -86.603205 -695.6262 -379.77262 0 556800 -379.77608 -379.77608 -2.9432472 -0.75146775 -1.5299744 -6.5482994 -379.77608 0 556900 -379.7761 -379.7761 -2.2301563 -5.327705 -2.6664003 1.3036364 -379.7761 0 557000 -379.77611 -379.77611 0.17472241 -0.37109967 2.0793702 -1.1841033 -379.77611 0 557100 -379.77611 -379.77611 0.65759732 1.0154874 0.2317522 0.72555236 -379.77611 0 557200 -379.77611 -379.77611 0.013073208 0.012382726 0.0089166364 0.017920261 -379.77611 0 557300 -379.77611 -379.77611 0.00038182125 0.00021430924 0.00035569109 0.00057546344 -379.77611 0 557400 -379.77611 -379.77611 1.5740532e-06 -1.9522373e-06 5.1206796e-06 1.5537172e-06 -379.77611 0 557500 -379.77611 -379.77611 -9.8046368e-09 -9.4845764e-08 1.9015697e-07 -1.2472512e-07 -379.77611 0 557565 -379.77611 -379.77611 -1.4619023e-08 -8.5404326e-09 -2.2025401e-08 -1.3291235e-08 -379.77611 0 Loop time of 1.96622 on 1 procs for 836 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 = -379.772619116 -379.776112144 -379.776112144 Force two-norm initial, final = 0.659667 2.38069e-11 Force max component initial, final = 0.607987 1.92462e-11 Final line search alpha, max atom move = 1 1.92462e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7576 | 1.7576 | 1.7576 | 0.0 | 89.39 Neigh | 0.058527 | 0.058527 | 0.058527 | 0.0 | 2.98 Comm | 0.03423 | 0.03423 | 0.03423 | 0.0 | 1.74 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.05 Other | | 0.1148 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 557565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557565 -379.91273 -379.91273 -73.744273 401.99647 -27.40069 -595.8286 -379.91273 0 557600 -379.91509 -379.91509 9.7291506 8.3709894 -20.819014 41.635476 -379.91509 0 557700 -379.91522 -379.91522 20.019602 19.03662 21.657198 19.36499 -379.91522 0 557800 -379.91523 -379.91523 -2.5100277 -5.0390369 -4.1577195 1.6666734 -379.91523 0 557900 -379.91523 -379.91523 -0.65170912 0.19007615 0.020128483 -2.165332 -379.91523 0 558000 -379.91523 -379.91523 -1.0070613 -1.4144464 -0.89123462 -0.71550294 -379.91523 0 558100 -379.91523 -379.91523 0.90290446 1.0736511 1.188544 0.44651829 -379.91523 0 558200 -379.91523 -379.91523 -0.14806936 0.12323753 -0.083640292 -0.48380533 -379.91523 0 558300 -379.91523 -379.91523 0.0064683902 -0.024839426 0.044500717 -0.00025612053 -379.91523 0 558400 -379.91523 -379.91523 0.00061732386 0.00026919173 0.0010561394 0.00052664045 -379.91523 0 558500 -379.91523 -379.91523 8.8795357e-07 -2.6021151e-06 8.2100386e-06 -2.9440628e-06 -379.91523 0 558600 -379.91523 -379.91523 -7.7247449e-08 9.6315156e-08 -2.6370136e-07 -6.4356138e-08 -379.91523 0 558631 -379.91523 -379.91523 -4.2426067e-09 -6.2213975e-09 -4.6274873e-09 -1.8789354e-09 -379.91523 0 Loop time of 2.94129 on 1 procs for 1066 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 = -379.912727522 -379.915231567 -379.915231567 Force two-norm initial, final = 0.64837 8.23238e-12 Force max component initial, final = 0.520603 5.43338e-12 Final line search alpha, max atom move = 1 5.43338e-12 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4701 | 2.4701 | 2.4701 | 0.0 | 83.98 Neigh | 0.20472 | 0.20472 | 0.20472 | 0.0 | 6.96 Comm | 0.048809 | 0.048809 | 0.048809 | 0.0 | 1.66 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.01 Modify | 0.0012047 | 0.0012047 | 0.0012047 | 0.0 | 0.04 Other | | 0.2162 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 Neighbor list builds = 168 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558631 -380.04983 -380.04983 19.169417 504.3075 26.07289 -472.87214 -380.04983 0 558700 -380.05135 -380.05135 -20.955268 -22.034019 -27.213953 -13.617831 -380.05135 0 558800 -380.05138 -380.05138 -1.1012019 0.16068334 1.7502062 -5.2144951 -380.05138 0 558900 -380.05138 -380.05138 -0.069863293 -0.16896387 -0.20804211 0.16741611 -380.05138 0 559000 -380.05138 -380.05138 -0.070753078 -0.073754269 -0.076637808 -0.061867158 -380.05138 0 559100 -380.05138 -380.05138 0.00033806799 0.0013431892 0.0010679245 -0.0013969097 -380.05138 0 559200 -380.05138 -380.05138 4.3027531e-05 -0.00022237422 -0.00024974072 0.00060119753 -380.05138 0 559300 -380.05138 -380.05138 -7.0376452e-06 -3.8452521e-06 -4.5302949e-06 -1.2737389e-05 -380.05138 0 559400 -380.05138 -380.05138 -5.5625037e-07 -4.5129159e-07 -7.7637058e-07 -4.4108893e-07 -380.05138 0 559500 -380.05138 -380.05138 4.0891979e-09 1.2379733e-08 7.8965069e-09 -8.0086459e-09 -380.05138 0 559504 -380.05138 -380.05138 1.84072e-09 1.4018118e-09 1.0777738e-09 3.0425742e-09 -380.05138 0 Loop time of 2.27938 on 1 procs for 873 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 = -380.049829204 -380.051383979 -380.051383979 Force two-norm initial, final = 0.618446 4.19764e-12 Force max component initial, final = 0.440572 2.65871e-12 Final line search alpha, max atom move = 1 2.65871e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9773 | 1.9773 | 1.9773 | 0.0 | 86.75 Neigh | 0.14159 | 0.14159 | 0.14159 | 0.0 | 6.21 Comm | 0.054473 | 0.054473 | 0.054473 | 0.0 | 2.39 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.01 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.04 Other | | 0.1049 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 Neighbor list builds = 112 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 : 559504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559504 -380.17515 -380.17515 33.920704 431.50582 51.83963 -381.58334 -380.17515 0 559600 -380.17604 -380.17604 -0.40525763 -7.066519 -1.9436389 7.794385 -380.17604 0 559700 -380.17604 -380.17604 -0.13459475 -0.187397 -3.7253523 3.5089651 -380.17604 0 559800 -380.17604 -380.17604 -0.65634586 -1.5897295 2.2279188 -2.6072268 -380.17604 0 559900 -380.17604 -380.17604 -0.0050232332 0.016590036 -0.80536681 0.77370707 -380.17604 0 560000 -380.17604 -380.17604 0.002722364 -0.017689024 0.029526742 -0.0036706259 -380.17604 0 560059 -380.17604 -380.17604 -0.00024761796 -0.00026868824 -0.00020909833 -0.00026506732 -380.17604 0 Loop time of 1.66448 on 1 procs for 555 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 = -380.175151733 -380.176041439 -380.176041439 Force two-norm initial, final = 0.51498 4.41656e-07 Force max component initial, final = 0.376957 2.3465e-07 Final line search alpha, max atom move = 1 2.3465e-07 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4051 | 1.4051 | 1.4051 | 0.0 | 84.42 Neigh | 0.094437 | 0.094437 | 0.094437 | 0.0 | 5.67 Comm | 0.035613 | 0.035613 | 0.035613 | 0.0 | 2.14 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.04 Other | | 0.1285 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 560059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560059 -380.28442 -380.28442 9.3283877 304.09976 86.629396 -362.744 -380.28442 0 560100 -380.28498 -380.28498 -7.4042639 0.044653946 -10.497722 -11.759724 -380.28498 0 560200 -380.28501 -380.28501 -1.5126339 2.4976965 1.0006471 -8.0362454 -380.28501 0 560300 -380.28501 -380.28501 0.52410103 2.897968 0.58558863 -1.9112535 -380.28501 0 560400 -380.28501 -380.28501 0.0094101541 -0.015943007 0.018340641 0.025832828 -380.28501 0 560500 -380.28501 -380.28501 -0.0008095759 -0.0019797057 -0.00063472345 0.00018570148 -380.28501 0 560600 -380.28501 -380.28501 -2.8849571e-05 -3.9852422e-05 0.00010612021 -0.0001528165 -380.28501 0 560686 -380.28501 -380.28501 -3.3646966e-06 9.8169124e-07 -4.4856383e-07 -1.0627217e-05 -380.28501 0 Loop time of 1.33249 on 1 procs for 627 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 = -380.284420184 -380.285013431 -380.285013431 Force two-norm initial, final = 0.426878 1.5555e-08 Force max component initial, final = 0.316886 9.28564e-09 Final line search alpha, max atom move = 1 9.28564e-09 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1287 | 1.1287 | 1.1287 | 0.0 | 84.71 Neigh | 0.072498 | 0.072498 | 0.072498 | 0.0 | 5.44 Comm | 0.027305 | 0.027305 | 0.027305 | 0.0 | 2.05 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.05 Other | | 0.1031 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 560686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560686 -380.37576 -380.37576 -21.946362 179.41546 142.94201 -388.19656 -380.37576 0 560700 -380.37618 -380.37618 54.991171 99.193823 142.88783 -77.108144 -380.37618 0 560800 -380.37631 -380.37631 -0.50079914 -1.3459977 -0.34624744 0.18984771 -380.37631 0 560900 -380.37631 -380.37631 -0.40707789 -0.66350666 -0.21319571 -0.34453131 -380.37631 0 561000 -380.37631 -380.37631 -0.033393293 0.0029585928 -0.08865119 -0.01448728 -380.37631 0 561100 -380.37631 -380.37631 0.0019224745 0.0022800055 0.0022602667 0.0012271514 -380.37631 0 561200 -380.37631 -380.37631 6.2583118e-06 6.2053744e-06 6.2451243e-06 6.3244365e-06 -380.37631 0 561300 -380.37631 -380.37631 5.7768723e-09 -6.439284e-09 1.0911232e-08 1.2858669e-08 -380.37631 0 561400 -380.37631 -380.37631 -2.0410468e-09 -9.0389944e-09 -1.5542699e-09 4.4701238e-09 -380.37631 0 561425 -380.37631 -380.37631 -8.1685014e-09 -9.0522683e-09 -9.57117e-09 -5.8820659e-09 -380.37631 0 Loop time of 1.71126 on 1 procs for 739 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 = -380.375757709 -380.376307579 -380.376307579 Force two-norm initial, final = 0.398981 1.49095e-11 Force max component initial, final = 0.339114 8.36016e-12 Final line search alpha, max atom move = 1 8.36016e-12 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.45 | 1.45 | 1.45 | 0.0 | 84.74 Neigh | 0.07915 | 0.07915 | 0.07915 | 0.0 | 4.63 Comm | 0.047692 | 0.047692 | 0.047692 | 0.0 | 2.79 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.05 Other | | 0.1334 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 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 : 561425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561425 -380.44797 -380.44797 -39.815375 48.642242 208.06308 -376.15144 -380.44797 0 561500 -380.44848 -380.44848 -4.7746281 -13.525953 4.9770716 -5.7750028 -380.44848 0 561600 -380.44848 -380.44848 -0.024067395 -0.37624471 0.17146114 0.13258139 -380.44848 0 561700 -380.44848 -380.44848 0.21152092 0.2469144 0.18088617 0.20676219 -380.44848 0 561800 -380.44848 -380.44848 -0.054704627 -0.062939592 -0.057230492 -0.043943797 -380.44848 0 561900 -380.44848 -380.44848 -0.00014140451 -0.00011767514 -0.00019677738 -0.00010976101 -380.44848 0 562000 -380.44848 -380.44848 -2.2837603e-06 -2.0307825e-05 1.6016845e-05 -2.5603003e-06 -380.44848 0 562083 -380.44848 -380.44848 3.2397652e-09 7.3824284e-09 -4.1913791e-08 4.4250659e-08 -380.44848 0 Loop time of 1.39877 on 1 procs for 658 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 = -380.447968098 -380.448479471 -380.448479471 Force two-norm initial, final = 0.382347 6.35483e-11 Force max component initial, final = 0.328578 3.86613e-11 Final line search alpha, max atom move = 1 3.86613e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2566 | 1.2566 | 1.2566 | 0.0 | 89.84 Neigh | 0.036993 | 0.036993 | 0.036993 | 0.0 | 2.64 Comm | 0.026838 | 0.026838 | 0.026838 | 0.0 | 1.92 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.05 Other | | 0.07746 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 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 : 562083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562083 -380.49935 -380.49935 -37.866854 -74.417448 271.07138 -310.2545 -380.49935 0 562100 -380.49964 -380.49964 -1.3748309 22.609185 -66.28863 39.554952 -380.49964 0 562200 -380.49973 -380.49973 -6.8816941 -8.2271745 -2.0226488 -10.395259 -380.49973 0 562300 -380.49973 -380.49973 1.6109159 -1.9315747 3.1047063 3.6596162 -380.49973 0 562400 -380.49973 -380.49973 0.12303075 0.47194301 -1.441121 1.3382702 -380.49973 0 562500 -380.49973 -380.49973 0.20876595 0.33017755 0.081947126 0.21417316 -380.49973 0 562600 -380.49973 -380.49973 0.0016278855 -0.0018557332 0.0026157795 0.0041236103 -380.49973 0 562700 -380.49973 -380.49973 0.00026524043 -0.00024259352 0.00042047526 0.00061783955 -380.49973 0 562800 -380.49973 -380.49973 2.0679171e-06 2.164295e-06 2.2998048e-06 1.7396515e-06 -380.49973 0 562900 -380.49973 -380.49973 5.4128259e-08 7.8310881e-08 2.6828492e-08 5.7245404e-08 -380.49973 0 562969 -380.49973 -380.49973 -1.1622505e-08 -3.2275016e-09 -1.4221752e-08 -1.741826e-08 -380.49973 0 Loop time of 2.27604 on 1 procs for 886 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 = -380.499349722 -380.499733014 -380.499733014 Force two-norm initial, final = 0.369089 2.14182e-11 Force max component initial, final = 0.271 1.52168e-11 Final line search alpha, max atom move = 1 1.52168e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0435 | 2.0435 | 2.0435 | 0.0 | 89.78 Neigh | 0.04479 | 0.04479 | 0.04479 | 0.0 | 1.97 Comm | 0.035679 | 0.035679 | 0.035679 | 0.0 | 1.57 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.04 Other | | 0.1509 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36038 ave 36038 max 36038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36038 Ave neighs/atom = 310.672 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 : 562969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562969 -380.52813 -380.52813 -28.400612 -194.12795 315.05358 -206.12746 -380.52813 0 563000 -380.52834 -380.52834 -4.4852976 -6.0889428 -4.9302849 -2.4366652 -380.52834 0 563100 -380.52836 -380.52836 1.0077399 1.7427263 -0.93174696 2.2122404 -380.52836 0 563200 -380.52836 -380.52836 -0.067514428 0.052336717 -0.16569015 -0.089189848 -380.52836 0 563300 -380.52836 -380.52836 -0.0032295699 -0.0044682508 -0.0040631106 -0.0011573483 -380.52836 0 563400 -380.52836 -380.52836 3.1423856e-06 -1.1201111e-07 -1.5457181e-05 2.4996349e-05 -380.52836 0 563500 -380.52836 -380.52836 -7.2046874e-08 -3.603702e-06 -2.6079756e-06 5.995537e-06 -380.52836 0 563596 -380.52836 -380.52836 -1.0653223e-08 -9.6677488e-09 -1.1505534e-08 -1.0786386e-08 -380.52836 0 Loop time of 1.82781 on 1 procs for 627 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 = -380.52813468 -380.528358836 -380.528358836 Force two-norm initial, final = 0.371909 1.97151e-11 Force max component initial, final = 0.275178 1.00466e-11 Final line search alpha, max atom move = 1 1.00466e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.614 | 1.614 | 1.614 | 0.0 | 88.30 Neigh | 0.035647 | 0.035647 | 0.035647 | 0.0 | 1.95 Comm | 0.035641 | 0.035641 | 0.035641 | 0.0 | 1.95 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.04 Other | | 0.1417 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5945 ave 5945 max 5945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36038 ave 36038 max 36038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36038 Ave neighs/atom = 310.672 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 : 563596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563596 -380.53309 -380.53309 -26.742061 -303.96939 317.0768 -93.333593 -380.53309 0 563600 -380.53317 -380.53317 120.00096 113.35011 83.667423 162.98534 -380.53317 0 563700 -380.53322 -380.53322 -5.7554344 -4.3083583 -5.3948582 -7.5630866 -380.53322 0 563800 -380.53322 -380.53322 0.24873568 -0.21591307 1.2674182 -0.30529806 -380.53322 0 563900 -380.53322 -380.53322 0.31570638 -0.058402419 0.450102 0.55541956 -380.53322 0 564000 -380.53322 -380.53322 6.796378e-06 -1.1013465e-05 -7.0629252e-05 0.00010203185 -380.53322 0 564100 -380.53322 -380.53322 8.8082281e-06 9.2422175e-06 1.100703e-05 6.1754364e-06 -380.53322 0 564200 -380.53322 -380.53322 3.5636331e-07 -1.3024994e-07 -1.9983009e-08 1.2193229e-06 -380.53322 0 564300 -380.53322 -380.53322 -2.3765782e-09 -1.4682059e-09 -7.9167507e-10 -4.8698537e-09 -380.53322 0 564323 -380.53322 -380.53322 -6.3983323e-09 -1.2502695e-08 -1.2607326e-09 -5.4315691e-09 -380.53322 0 Loop time of 1.80462 on 1 procs for 727 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 = -380.53309133 -380.533219107 -380.533219107 Force two-norm initial, final = 0.393105 1.35064e-11 Force max component initial, final = 0.276936 1.09221e-11 Final line search alpha, max atom move = 1 1.09221e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5657 | 1.5657 | 1.5657 | 0.0 | 86.76 Neigh | 0.029604 | 0.029604 | 0.029604 | 0.0 | 1.64 Comm | 0.04058 | 0.04058 | 0.04058 | 0.0 | 2.25 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.04 Other | | 0.1677 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36030 ave 36030 max 36030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36030 Ave neighs/atom = 310.603 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 : 564323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564323 -380.51427 -380.51427 -49.203062 -403.14074 259.37874 -3.8471856 -380.51427 0 564400 -380.51437 -380.51437 -0.069769122 0.4143275 2.0807067 -2.7043416 -380.51437 0 564500 -380.51437 -380.51437 0.083439623 0.083556539 0.14750875 0.019253576 -380.51437 0 564600 -380.51437 -380.51437 -0.00080381594 -0.00251111 0.0007126468 -0.00061298463 -380.51437 0 564700 -380.51437 -380.51437 -4.6411641e-08 5.5582375e-08 -4.7834802e-08 -1.469825e-07 -380.51437 0 564760 -380.51437 -380.51437 -5.0184084e-09 1.780826e-08 2.4043317e-09 -3.5267817e-08 -380.51437 0 Loop time of 0.960894 on 1 procs for 437 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 = -380.514269986 -380.514372342 -380.514372342 Force two-norm initial, final = 0.41929 5.13437e-11 Force max component initial, final = 0.352095 3.08006e-11 Final line search alpha, max atom move = 1 3.08006e-11 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85936 | 0.85936 | 0.85936 | 0.0 | 89.43 Neigh | 0.005197 | 0.005197 | 0.005197 | 0.0 | 0.54 Comm | 0.016587 | 0.016587 | 0.016587 | 0.0 | 1.73 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.05 Other | | 0.0792 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36010 ave 36010 max 36010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36010 Ave neighs/atom = 310.431 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564760 -380.47338 -380.47338 -49.455998 -439.77196 196.11622 95.287746 -380.47338 0 564800 -380.47348 -380.47348 -5.3433134 -4.5506447 -6.5624094 -4.9168862 -380.47348 0 564900 -380.47348 -380.47348 0.39624442 -1.4328128 0.44869658 2.1728495 -380.47348 0 565000 -380.47348 -380.47348 2.3169453 2.9839496 1.9576919 2.0091944 -380.47348 0 565100 -380.47348 -380.47348 0.01246962 0.039889964 0.019280188 -0.021761292 -380.47348 0 565200 -380.47348 -380.47348 -0.00069249796 0.0012235696 -0.00087962437 -0.0024214391 -380.47348 0 565300 -380.47348 -380.47348 1.4709834e-06 1.3811659e-05 6.4555544e-06 -1.5854263e-05 -380.47348 0 565400 -380.47348 -380.47348 -2.7943456e-08 -4.280623e-08 -1.2024228e-08 -2.8999909e-08 -380.47348 0 565439 -380.47348 -380.47348 1.6783083e-09 5.3166653e-09 -1.4329291e-09 1.1511887e-09 -380.47348 0 Loop time of 1.42834 on 1 procs for 679 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 = -380.47337701 -380.473479192 -380.473479192 Force two-norm initial, final = 0.429046 5.70067e-12 Force max component initial, final = 0.384073 4.64452e-12 Final line search alpha, max atom move = 1 4.64452e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2628 | 1.2628 | 1.2628 | 0.0 | 88.41 Neigh | 0.028897 | 0.028897 | 0.028897 | 0.0 | 2.02 Comm | 0.026364 | 0.026364 | 0.026364 | 0.0 | 1.85 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.05 Other | | 0.1093 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36010 ave 36010 max 36010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36010 Ave neighs/atom = 310.431 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565439 -380.41322 -380.41322 6.8071774 -391.02924 164.43069 247.02008 -380.41322 0 565500 -380.41341 -380.41341 -0.36972453 -0.34421495 -0.44491642 -0.32004222 -380.41341 0 565600 -380.41342 -380.41342 -1.7466879 -0.46888116 -2.3850954 -2.3860871 -380.41342 0 565700 -380.41342 -380.41342 0.12189535 0.063005171 0.19250896 0.11017192 -380.41342 0 565800 -380.41342 -380.41342 -0.00054333559 -0.0016466757 0.00047259635 -0.00045592743 -380.41342 0 565900 -380.41342 -380.41342 -2.8240432e-06 -7.100138e-06 2.417767e-05 -2.5549661e-05 -380.41342 0 566000 -380.41342 -380.41342 -3.3153371e-09 2.6103269e-09 2.2372806e-08 -3.4929145e-08 -380.41342 0 566001 -380.41342 -380.41342 4.3282176e-08 4.4669221e-08 4.8557397e-08 3.6619912e-08 -380.41342 0 Loop time of 1.56981 on 1 procs for 562 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 = -380.413222162 -380.413415663 -380.413415663 Force two-norm initial, final = 0.429736 6.59924e-11 Force max component initial, final = 0.341492 4.23996e-11 Final line search alpha, max atom move = 1 4.23996e-11 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4 | 1.4 | 1.4 | 0.0 | 89.19 Neigh | 0.016484 | 0.016484 | 0.016484 | 0.0 | 1.05 Comm | 0.034813 | 0.034813 | 0.034813 | 0.0 | 2.22 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.012897 | 0.012897 | 0.012897 | 0.0 | 0.82 Other | | 0.1054 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35982 ave 35982 max 35982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35982 Ave neighs/atom = 310.19 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 : 566001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566001 -380.33887 -380.33887 74.110987 -344.51328 139.56882 427.27742 -380.33887 0 566100 -380.33944 -380.33944 -3.5096847 -2.7015305 -6.4576298 -1.3698938 -380.33944 0 566200 -380.33945 -380.33945 -0.3555144 -0.25329155 -0.18214164 -0.63111 -380.33945 0 566300 -380.33945 -380.33945 0.12358363 -0.044459519 0.62377985 -0.20856943 -380.33945 0 566400 -380.33945 -380.33945 0.011113785 0.0024931806 0.018710273 0.0121379 -380.33945 0 566500 -380.33945 -380.33945 0.00022346244 -0.00090282752 -0.00014166961 0.0017148845 -380.33945 0 566600 -380.33945 -380.33945 4.6834649e-06 -1.0236011e-05 3.2654912e-05 -8.3685063e-06 -380.33945 0 566700 -380.33945 -380.33945 3.7388539e-07 6.468819e-06 -4.6394913e-06 -7.0767156e-07 -380.33945 0 566800 -380.33945 -380.33945 1.2020716e-09 -2.8189217e-09 3.8038518e-09 2.6212847e-09 -380.33945 0 566885 -380.33945 -380.33945 5.2454888e-10 2.0941375e-09 2.8234862e-09 -3.3439771e-09 -380.33945 0 Loop time of 2.19849 on 1 procs for 884 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.338870698 -380.339448204 -380.339448204 Force two-norm initial, final = 0.499603 6.30572e-12 Force max component initial, final = 0.373148 2.91987e-12 Final line search alpha, max atom move = 1 2.91987e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8979 | 1.8979 | 1.8979 | 0.0 | 86.33 Neigh | 0.045259 | 0.045259 | 0.045259 | 0.0 | 2.06 Comm | 0.036989 | 0.036989 | 0.036989 | 0.0 | 1.68 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.01 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.05 Other | | 0.2172 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 566885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566885 -380.2583 -380.2583 130.29616 -287.99141 123.01267 555.86721 -380.2583 0 566900 -380.25921 -380.25921 -15.652479 -46.217841 92.556493 -93.296088 -380.25921 0 567000 -380.2594 -380.2594 5.7684594 5.3141199 2.4038595 9.5873988 -380.2594 0 567100 -380.25941 -380.25941 0.72917804 0.74625417 1.5716476 -0.13036765 -380.25941 0 567200 -380.25941 -380.25941 -0.19074561 -0.70816116 -0.24805005 0.38397436 -380.25941 0 567300 -380.25941 -380.25941 -0.047356348 0.09446778 -0.28203349 0.045496667 -380.25941 0 567400 -380.25941 -380.25941 0.010785022 0.017791607 0.027371439 -0.012807979 -380.25941 0 567500 -380.25941 -380.25941 0.031341961 0.030216579 0.04277668 0.021032623 -380.25941 0 567600 -380.25941 -380.25941 0.0029708119 0.0017143779 0.0046392817 0.0025587759 -380.25941 0 567700 -380.25941 -380.25941 -0.00023442426 0.00046915028 -0.000584736 -0.00058768707 -380.25941 0 567800 -380.25941 -380.25941 -5.5961162e-05 -0.00018812482 -8.4338726e-05 0.00010458006 -380.25941 0 567900 -380.25941 -380.25941 -1.8462952e-06 7.6205763e-07 1.7046862e-06 -8.0056294e-06 -380.25941 0 568000 -380.25941 -380.25941 -4.1971481e-07 -6.972223e-07 -3.8425501e-07 -1.7766714e-07 -380.25941 0 568087 -380.25941 -380.25941 2.2740708e-08 -1.1261273e-08 8.9851118e-09 7.0498285e-08 -380.25941 0 Loop time of 3.48166 on 1 procs for 1202 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 = -380.258299469 -380.259408413 -380.259408413 Force two-norm initial, final = 0.56723 6.49524e-11 Force max component initial, final = 0.48547 6.15596e-11 Final line search alpha, max atom move = 1 6.15596e-11 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0513 | 3.0513 | 3.0513 | 0.0 | 87.64 Neigh | 0.054138 | 0.054138 | 0.054138 | 0.0 | 1.55 Comm | 0.12441 | 0.12441 | 0.12441 | 0.0 | 3.57 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.01 Modify | 0.016977 | 0.016977 | 0.016977 | 0.0 | 0.49 Other | | 0.2345 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35986 ave 35986 max 35986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35986 Ave neighs/atom = 310.224 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 : 568087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568087 -380.18149 -380.18149 166.81708 -196.89874 122.38586 574.96412 -380.18149 0 568100 -380.18256 -380.18256 -2.6671363 -10.538201 -9.5787813 12.115573 -380.18256 0 568200 -380.18278 -380.18278 -14.381337 -0.27930023 -27.39265 -15.472059 -380.18278 0 568300 -380.18279 -380.18279 -0.25861728 -1.7234931 0.75657652 0.19106473 -380.18279 0 568400 -380.18279 -380.18279 0.11784578 0.099575585 0.20335008 0.050611669 -380.18279 0 568500 -380.18279 -380.18279 -0.019993913 -0.0061245009 -0.0039544185 -0.04990282 -380.18279 0 568580 -380.18279 -380.18279 -0.00020122797 -0.00014334007 0.00031504637 -0.0007753902 -380.18279 0 Loop time of 1.4629 on 1 procs for 493 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 = -380.18148606 -380.182790536 -380.182790536 Force two-norm initial, final = 0.554279 8.40243e-07 Force max component initial, final = 0.502195 6.77164e-07 Final line search alpha, max atom move = 1 6.77164e-07 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.304 | 1.304 | 1.304 | 0.0 | 89.14 Neigh | 0.045327 | 0.045327 | 0.045327 | 0.0 | 3.10 Comm | 0.021757 | 0.021757 | 0.021757 | 0.0 | 1.49 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.04 Other | | 0.09117 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 568580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568580 -380.11584 -380.11584 95.540766 -264.00721 104.71015 445.91936 -380.11584 0 568600 -380.11662 -380.11662 58.704073 40.998396 19.893086 115.22074 -380.11662 0 568700 -380.11671 -380.11671 0.78173209 1.2833254 0.71202294 0.34984797 -380.11671 0 568800 -380.11671 -380.11671 -0.45538221 -0.47423349 -0.49622115 -0.39569198 -380.11671 0 568900 -380.11671 -380.11671 0.0060256424 -0.12397611 -0.090960814 0.23301385 -380.11671 0 569000 -380.11671 -380.11671 -0.0057073665 0.0039170557 0.004369204 -0.025408359 -380.11671 0 569100 -380.11671 -380.11671 -0.0031681623 -0.0024677424 -0.0048423047 -0.0021944396 -380.11671 0 569200 -380.11671 -380.11671 -5.1662117e-06 -7.9728747e-06 -6.3786844e-06 -1.1470761e-06 -380.11671 0 569234 -380.11671 -380.11671 -4.6857619e-06 -1.6408846e-05 -1.2689826e-05 1.5041386e-05 -380.11671 0 Loop time of 1.84234 on 1 procs for 654 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 = -380.11584427 -380.116705689 -380.116705689 Force two-norm initial, final = 0.471844 2.42922e-08 Force max component initial, final = 0.389531 1.43373e-08 Final line search alpha, max atom move = 1 1.43373e-08 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.672 | 1.672 | 1.672 | 0.0 | 90.75 Neigh | 0.027241 | 0.027241 | 0.027241 | 0.0 | 1.48 Comm | 0.026455 | 0.026455 | 0.026455 | 0.0 | 1.44 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.04 Other | | 0.1158 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 569234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569234 -380.06404 -380.06404 -9.6594378 -350.29394 66.228707 255.08692 -380.06404 0 569300 -380.06437 -380.06437 -14.660157 -17.156745 -33.808721 6.9849947 -380.06437 0 569400 -380.06438 -380.06438 0.32280751 0.064208245 0.67509926 0.22911503 -380.06438 0 569500 -380.06438 -380.06438 0.13600368 -0.011995361 0.19131193 0.22869446 -380.06438 0 569600 -380.06438 -380.06438 -9.4270004e-05 0.00012819872 -0.00072897631 0.00031796758 -380.06438 0 569656 -380.06438 -380.06438 9.1557313e-05 0.00065655776 0.00024965641 -0.00063154223 -380.06438 0 Loop time of 1.39479 on 1 procs for 422 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 = -380.064041542 -380.064376361 -380.064376361 Force two-norm initial, final = 0.387419 8.63077e-07 Force max component initial, final = 0.306021 5.73691e-07 Final line search alpha, max atom move = 1 5.73691e-07 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2651 | 1.2651 | 1.2651 | 0.0 | 90.70 Neigh | 0.019235 | 0.019235 | 0.019235 | 0.0 | 1.38 Comm | 0.017681 | 0.017681 | 0.017681 | 0.0 | 1.27 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.04 Other | | 0.09218 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 569656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569656 -380.02988 -380.02988 -41.298656 -252.08895 21.858806 106.33417 -380.02988 0 569700 -380.02996 -380.02996 0.098486863 0.00061113555 0.81809933 -0.52324987 -380.02996 0 569800 -380.02996 -380.02996 -0.12001054 -0.18598974 -0.49098688 0.316945 -380.02996 0 569900 -380.02996 -380.02996 0.021134809 -0.0096701437 -0.11747981 0.19055438 -380.02996 0 570000 -380.02996 -380.02996 -0.20071727 -0.16575029 0.014903613 -0.45130514 -380.02996 0 570100 -380.02996 -380.02996 0.0016985322 0.0017873464 -0.006232297 0.0095405472 -380.02996 0 570200 -380.02996 -380.02996 -0.0011567943 0.0059255875 0.0011989961 -0.010594967 -380.02996 0 570297 -380.02996 -380.02996 8.3927307e-05 -0.00094702088 0.00035541281 0.00084339 -380.02996 0 Loop time of 1.48373 on 1 procs for 641 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 = -380.029880116 -380.029959909 -380.029959909 Force two-norm initial, final = 0.24133 1.17264e-06 Force max component initial, final = 0.220227 8.27422e-07 Final line search alpha, max atom move = 1 8.27422e-07 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3234 | 1.3234 | 1.3234 | 0.0 | 89.19 Neigh | 0.032823 | 0.032823 | 0.032823 | 0.0 | 2.21 Comm | 0.028325 | 0.028325 | 0.028325 | 0.0 | 1.91 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.05 Other | | 0.09826 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570297 -380.01754 -380.01754 -33.176703 -64.556351 -20.956908 -14.016849 -380.01754 0 570300 -380.01755 -380.01755 1.7256606 7.7435985 -19.133521 16.566904 -380.01755 0 570400 -380.01755 -380.01755 2.7976825 2.6086271 0.90944376 4.8749767 -380.01755 0 570500 -380.01755 -380.01755 -0.38134498 -1.0004623 0.13300847 -0.27658106 -380.01755 0 570600 -380.01755 -380.01755 0.0060985486 0.0028636869 0.013458564 0.0019733947 -380.01755 0 570700 -380.01755 -380.01755 0.00019988757 0.00043515111 -0.0002382655 0.00040277709 -380.01755 0 570800 -380.01755 -380.01755 8.0256695e-07 4.3082934e-07 6.3729523e-07 1.3395763e-06 -380.01755 0 570900 -380.01755 -380.01755 1.7805519e-08 2.2543866e-08 4.4786886e-08 -1.3914195e-08 -380.01755 0 570961 -380.01755 -380.01755 5.139648e-08 5.4930378e-08 5.6499649e-08 4.2759413e-08 -380.01755 0 Loop time of 2.12246 on 1 procs for 664 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 = -380.017544381 -380.017553225 -380.017553225 Force two-norm initial, final = 0.0612035 1.08606e-10 Force max component initial, final = 0.0563957 4.93559e-11 Final line search alpha, max atom move = 1 4.93559e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9058 | 1.9058 | 1.9058 | 0.0 | 89.79 Neigh | 0.0063219 | 0.0063219 | 0.0063219 | 0.0 | 0.30 Comm | 0.042518 | 0.042518 | 0.042518 | 0.0 | 2.00 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.04 Other | | 0.1668 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 570961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570961 -380.02853 -380.02853 -22.497692 124.39742 -62.043153 -129.84734 -380.02853 0 571000 -380.02863 -380.02863 -2.69818 -4.1842756 9.4635668 -13.373831 -380.02863 0 571100 -380.02863 -380.02863 8.2523651 5.8619742 9.8309805 9.0641405 -380.02863 0 571200 -380.02863 -380.02863 1.0967981 0.47997736 0.15274622 2.6576708 -380.02863 0 571300 -380.02863 -380.02863 0.33291707 0.49654464 0.42752214 0.074684427 -380.02863 0 571400 -380.02863 -380.02863 -0.016947768 -0.015916164 -0.016423571 -0.018503569 -380.02863 0 571500 -380.02863 -380.02863 -0.00013473232 -0.00056182891 0.00028765106 -0.00013001912 -380.02863 0 571528 -380.02863 -380.02863 -0.00011066242 -0.00011529189 -0.00010881966 -0.0001078757 -380.02863 0 Loop time of 1.63093 on 1 procs for 567 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 = -380.028525134 -380.028631826 -380.028631826 Force two-norm initial, final = 0.169326 2.177e-07 Force max component initial, final = 0.11343 1.00705e-07 Final line search alpha, max atom move = 1 1.00705e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5103 | 1.5103 | 1.5103 | 0.0 | 92.61 Neigh | 0.014415 | 0.014415 | 0.014415 | 0.0 | 0.88 Comm | 0.023177 | 0.023177 | 0.023177 | 0.0 | 1.42 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.04 Other | | 0.08223 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 571528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571528 -380.0615 -380.0615 -43.785085 224.46111 -98.598419 -257.21794 -380.0615 0 571600 -380.06189 -380.06189 0.89257123 -4.296914 9.8452224 -2.8705947 -380.06189 0 571700 -380.06191 -380.06191 3.625833 5.2381328 4.5260254 1.1133407 -380.06191 0 571800 -380.06191 -380.06191 -2.481937 -1.320392 -1.8526519 -4.2727671 -380.06191 0 571900 -380.06191 -380.06191 -0.80867544 -1.4494887 -0.55978366 -0.41675395 -380.06191 0 572000 -380.06191 -380.06191 -0.061133492 -0.160402 0.030933445 -0.053931924 -380.06191 0 572100 -380.06191 -380.06191 -0.0009358952 -0.0011705577 -0.0008754488 -0.00076167909 -380.06191 0 572104 -380.06191 -380.06191 -0.0067533309 0.0024119947 -0.011127921 -0.011544067 -380.06191 0 Loop time of 1.70198 on 1 procs for 576 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 = -380.061501204 -380.06190688 -380.06190688 Force two-norm initial, final = 0.316605 1.45076e-05 Force max component initial, final = 0.22469 1.00851e-05 Final line search alpha, max atom move = 1 1.00851e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.456 | 1.456 | 1.456 | 0.0 | 85.55 Neigh | 0.062974 | 0.062974 | 0.062974 | 0.0 | 3.70 Comm | 0.027645 | 0.027645 | 0.027645 | 0.0 | 1.62 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.04 Other | | 0.1545 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 84 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572104 -380.11456 -380.11456 -123.6586 157.69144 -125.43241 -403.23482 -380.11456 0 572200 -380.11552 -380.11552 0.02405811 6.9530411 1.4103854 -8.2912521 -380.11552 0 572300 -380.11552 -380.11552 -0.14749352 -2.9683932 -0.15367302 2.6795857 -380.11552 0 572400 -380.11553 -380.11553 0.79824476 -0.37358995 0.4532775 2.3150467 -380.11553 0 572500 -380.11553 -380.11553 -0.051703234 -0.052149923 -0.078959258 -0.02400052 -380.11553 0 572600 -380.11553 -380.11553 -0.12436521 0.0018457675 -0.10994845 -0.26499295 -380.11553 0 572700 -380.11553 -380.11553 -0.015619917 -0.018377156 -0.035653774 0.0071711802 -380.11553 0 572800 -380.11553 -380.11553 -0.087845739 -0.10183761 0.019253793 -0.1809534 -380.11553 0 572900 -380.11553 -380.11553 -0.0081020329 0.00098611274 -0.011845653 -0.013446558 -380.11553 0 573000 -380.11553 -380.11553 0.00013751086 0.00021640787 0.00011802649 7.8098208e-05 -380.11553 0 573100 -380.11553 -380.11553 -9.759095e-09 -5.3832449e-08 1.9468365e-08 5.0867989e-09 -380.11553 0 573200 -380.11553 -380.11553 -4.9690598e-09 -2.0857676e-08 6.6879142e-09 -7.3741727e-10 -380.11553 0 573251 -380.11553 -380.11553 -3.0540796e-09 -2.445317e-09 -1.7662504e-09 -4.9506713e-09 -380.11553 0 Loop time of 3.29936 on 1 procs for 1147 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 = -380.114559698 -380.115526394 -380.115526394 Force two-norm initial, final = 0.40535 5.82175e-12 Force max component initial, final = 0.352218 4.32469e-12 Final line search alpha, max atom move = 1 4.32469e-12 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9168 | 2.9168 | 2.9168 | 0.0 | 88.40 Neigh | 0.098248 | 0.098248 | 0.098248 | 0.0 | 2.98 Comm | 0.076193 | 0.076193 | 0.076193 | 0.0 | 2.31 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.0013204 | 0.0013204 | 0.0013204 | 0.0 | 0.04 Other | | 0.2066 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 573251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573251 -380.18496 -380.18496 -141.90062 178.6663 -136.45928 -467.90888 -380.18496 0 573300 -380.18612 -380.18612 51.101126 72.651277 58.184097 22.468004 -380.18612 0 573400 -380.18619 -380.18619 0.500903 0.46232439 1.2882326 -0.24784796 -380.18619 0 573500 -380.18619 -380.18619 -0.15691245 0.52489321 -1.1718108 0.17618023 -380.18619 0 573600 -380.18619 -380.18619 -0.045847814 -0.15523099 0.10306103 -0.085373479 -380.18619 0 573700 -380.18619 -380.18619 0.044600127 -0.01907151 0.037212602 0.11565929 -380.18619 0 573800 -380.18619 -380.18619 1.4535366e-05 -9.8413453e-06 2.5908636e-05 2.7538806e-05 -380.18619 0 573893 -380.18619 -380.18619 -1.0448971e-05 -9.6379816e-06 -1.3823063e-05 -7.8858683e-06 -380.18619 0 Loop time of 1.46614 on 1 procs for 642 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 = -380.184956024 -380.186190935 -380.186190935 Force two-norm initial, final = 0.466339 1.64366e-08 Force max component initial, final = 0.408647 1.20706e-08 Final line search alpha, max atom move = 1 1.20706e-08 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2194 | 1.2194 | 1.2194 | 0.0 | 83.17 Neigh | 0.10185 | 0.10185 | 0.10185 | 0.0 | 6.95 Comm | 0.041094 | 0.041094 | 0.041094 | 0.0 | 2.80 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.05 Other | | 0.1029 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 Neighbor list builds = 108 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573893 -380.26394 -380.26394 -64.040533 339.71199 -142.78771 -389.04588 -380.26394 0 573900 -380.26449 -380.26449 11.220963 -1.2031145 5.4243031 29.441701 -380.26449 0 574000 -380.26475 -380.26475 7.7507063 21.655967 -2.914289 4.5104407 -380.26475 0 574100 -380.26476 -380.26476 4.4367868 5.9447377 -1.1716657 8.5372886 -380.26476 0 574200 -380.26476 -380.26476 -0.46243061 -1.0599536 -0.87910185 0.55176359 -380.26476 0 574300 -380.26476 -380.26476 0.014606951 -0.051047383 0.042156499 0.052711738 -380.26476 0 574361 -380.26476 -380.26476 -0.026887736 -0.047784272 -0.054000841 0.021121906 -380.26476 0 Loop time of 1.49629 on 1 procs for 468 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 = -380.263939069 -380.264761409 -380.264761409 Force two-norm initial, final = 0.476279 6.90566e-05 Force max component initial, final = 0.339716 4.71541e-05 Final line search alpha, max atom move = 1 4.71541e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2314 | 1.2314 | 1.2314 | 0.0 | 82.30 Neigh | 0.15117 | 0.15117 | 0.15117 | 0.0 | 10.10 Comm | 0.023348 | 0.023348 | 0.023348 | 0.0 | 1.56 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.04 Other | | 0.08972 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 574361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574361 -380.33972 -380.33972 15.318068 435.40241 -169.10526 -220.34295 -380.33972 0 574400 -380.33999 -380.33999 2.3429712 -13.456814 11.168805 9.316923 -380.33999 0 574500 -380.34001 -380.34001 0.054442499 2.2072136 -0.87146643 -1.1724196 -380.34001 0 574600 -380.34001 -380.34001 -0.024991432 -0.0099120492 -0.030405792 -0.034656456 -380.34001 0 574633 -380.34001 -380.34001 0.028711493 -0.0050918852 0.09935048 -0.0081241159 -380.34001 0 Loop time of 1.05263 on 1 procs for 272 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 = -380.33971556 -380.34000891 -380.34000891 Force two-norm initial, final = 0.453433 9.16769e-05 Force max component initial, final = 0.380161 8.67595e-05 Final line search alpha, max atom move = 1 8.67595e-05 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96484 | 0.96484 | 0.96484 | 0.0 | 91.66 Neigh | 0.038453 | 0.038453 | 0.038453 | 0.0 | 3.65 Comm | 0.012906 | 0.012906 | 0.012906 | 0.0 | 1.23 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.03 Other | | 0.03602 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5946 ave 5946 max 5946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 574633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574633 -380.40254 -380.40254 92.500479 513.46113 -194.16945 -41.790243 -380.40254 0 574700 -380.40265 -380.40265 0.13603958 1.2594653 5.1489903 -6.0003368 -380.40265 0 574800 -380.40265 -380.40265 0.0747216 0.052655892 0.27558126 -0.10407235 -380.40265 0 574900 -380.40265 -380.40265 0.034767904 0.043472811 0.22099977 -0.16016887 -380.40265 0 575000 -380.40265 -380.40265 0.0092542618 0.00369064 0.014224269 0.009847876 -380.40265 0 575100 -380.40265 -380.40265 -0.00059918744 0.0005645533 -0.0030058228 0.00064370719 -380.40265 0 575200 -380.40265 -380.40265 4.225827e-06 5.2755139e-06 1.7308422e-05 -9.9064553e-06 -380.40265 0 575300 -380.40265 -380.40265 1.8951615e-08 1.932124e-08 1.0040763e-08 2.7492843e-08 -380.40265 0 575374 -380.40265 -380.40265 -1.1036429e-09 -2.1320593e-10 2.6158893e-09 -5.7136121e-09 -380.40265 0 Loop time of 1.84991 on 1 procs for 741 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.402540114 -380.402650122 -380.402650122 Force two-norm initial, final = 0.480833 1.11108e-11 Force max component initial, final = 0.448313 4.98926e-12 Final line search alpha, max atom move = 1 4.98926e-12 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6572 | 1.6572 | 1.6572 | 0.0 | 89.58 Neigh | 0.011778 | 0.011778 | 0.011778 | 0.0 | 0.64 Comm | 0.029445 | 0.029445 | 0.029445 | 0.0 | 1.59 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.05 Other | | 0.1504 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 575374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575374 -380.44622 -380.44622 135.44659 548.1399 -223.70082 81.900686 -380.44622 0 575400 -380.44637 -380.44637 0.42713142 12.326565 4.1200814 -15.165252 -380.44637 0 575500 -380.44638 -380.44638 0.043700212 0.24694481 0.35334764 -0.46919181 -380.44638 0 575600 -380.44638 -380.44638 0.11846945 0.034472845 0.14436027 0.17657523 -380.44638 0 575700 -380.44638 -380.44638 0.058445431 0.12432726 0.075689263 -0.024680228 -380.44638 0 575800 -380.44638 -380.44638 0.01166385 0.051402376 -0.011793503 -0.004617322 -380.44638 0 575900 -380.44638 -380.44638 0.0020318914 -0.0013131127 0.0024536991 0.0049550879 -380.44638 0 576000 -380.44638 -380.44638 4.910235e-05 0.00035633377 -0.0001380882 -7.0938516e-05 -380.44638 0 576100 -380.44638 -380.44638 -3.4498078e-06 6.724186e-07 2.0848567e-06 -1.3106699e-05 -380.44638 0 576200 -380.44638 -380.44638 1.2845142e-08 4.6913328e-08 3.2870545e-08 -4.1248447e-08 -380.44638 0 576230 -380.44638 -380.44638 -2.1655286e-09 -2.0707541e-09 -1.5039632e-09 -2.9218686e-09 -380.44638 0 Loop time of 1.9941 on 1 procs for 856 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.446222048 -380.446376546 -380.446376546 Force two-norm initial, final = 0.522504 4.0134e-12 Force max component initial, final = 0.47862 2.55154e-12 Final line search alpha, max atom move = 1 2.55154e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7763 | 1.7763 | 1.7763 | 0.0 | 89.08 Neigh | 0.028725 | 0.028725 | 0.028725 | 0.0 | 1.44 Comm | 0.03352 | 0.03352 | 0.03352 | 0.0 | 1.68 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 0.05 Other | | 0.1543 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 576230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576230 -380.46752 -380.46752 114.4838 477.59914 -279.28422 145.13648 -380.46752 0 576300 -380.46771 -380.46771 -0.90504683 5.6351336 -5.0641483 -3.2861258 -380.46771 0 576400 -380.46771 -380.46771 -0.37492405 -0.99709556 -0.012716579 -0.11496001 -380.46771 0 576500 -380.46771 -380.46771 -0.0077411401 -0.029725443 0.0004802241 0.0060217983 -380.46771 0 576600 -380.46771 -380.46771 -0.0010979416 0.0054428492 -0.010441416 0.0017047424 -380.46771 0 576700 -380.46771 -380.46771 -6.0046034e-06 -6.3844136e-06 -7.8427382e-06 -3.7866584e-06 -380.46771 0 576800 -380.46771 -380.46771 -1.2786078e-09 -8.6477053e-09 2.7822452e-08 -2.301057e-08 -380.46771 0 576900 -380.46771 -380.46771 1.6337533e-09 5.1769962e-09 -5.7761618e-10 3.0187978e-10 -380.46771 0 576916 -380.46771 -380.46771 -6.3971434e-10 -3.796647e-10 -5.043153e-10 -1.035163e-09 -380.46771 0 Loop time of 1.41235 on 1 procs for 686 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 = -380.467519564 -380.467711582 -380.467711582 Force two-norm initial, final = 0.500496 1.47016e-12 Force max component initial, final = 0.417066 9.03995e-13 Final line search alpha, max atom move = 1 9.03995e-13 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2566 | 1.2566 | 1.2566 | 0.0 | 88.97 Neigh | 0.011146 | 0.011146 | 0.011146 | 0.0 | 0.79 Comm | 0.026582 | 0.026582 | 0.026582 | 0.0 | 1.88 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.05 Other | | 0.1171 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 576916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576916 -380.46502 -380.46502 71.774623 354.05949 -312.38611 173.65049 -380.46502 0 577000 -380.46521 -380.46521 -21.003735 -17.163231 -16.257457 -29.590518 -380.46521 0 577100 -380.46522 -380.46522 3.1689681 4.835126 2.1187932 2.5529851 -380.46522 0 577200 -380.46522 -380.46522 0.020008092 -0.0069928074 0.030154961 0.036862123 -380.46522 0 577300 -380.46522 -380.46522 0.028373018 0.035049712 0.030516218 0.019553124 -380.46522 0 577400 -380.46522 -380.46522 0.00020764374 0.00019261642 0.00024486789 0.00018544691 -380.46522 0 577500 -380.46522 -380.46522 5.7808278e-06 8.7315064e-06 4.6310492e-06 3.9799278e-06 -380.46522 0 577548 -380.46522 -380.46522 1.0656277e-07 1.0160348e-07 8.868782e-08 1.2939701e-07 -380.46522 0 Loop time of 1.48034 on 1 procs for 632 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 = -380.465018895 -380.465219461 -380.465219461 Force two-norm initial, final = 0.4406 1.74079e-10 Force max component initial, final = 0.309212 1.13004e-10 Final line search alpha, max atom move = 1 1.13004e-10 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.252 | 1.252 | 1.252 | 0.0 | 84.58 Neigh | 0.083068 | 0.083068 | 0.083068 | 0.0 | 5.61 Comm | 0.02792 | 0.02792 | 0.02792 | 0.0 | 1.89 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.05 Other | | 0.1165 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 577548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577548 -380.43947 -380.43947 46.877799 222.65092 -289.53241 207.51489 -380.43947 0 577600 -380.43969 -380.43969 -7.3967733 -11.49899 -10.683314 -0.0080159219 -380.43969 0 577700 -380.4397 -380.4397 -0.38014137 -0.39285879 -0.53978299 -0.20778233 -380.4397 0 577800 -380.4397 -380.4397 -0.0439497 -0.11097969 -0.14587725 0.12500785 -380.4397 0 577900 -380.4397 -380.4397 -0.0023323407 -0.02435833 -0.01097326 0.028334568 -380.4397 0 578000 -380.4397 -380.4397 -0.000296594 -0.00028326981 -0.00025483473 -0.00035167747 -380.4397 0 578100 -380.4397 -380.4397 -2.0834153e-06 -3.1732808e-06 -2.8199834e-06 -2.5698183e-07 -380.4397 0 578200 -380.4397 -380.4397 -7.1521587e-08 -4.8342437e-08 -3.0237172e-08 -1.3598515e-07 -380.4397 0 578300 -380.4397 -380.4397 -3.9541166e-08 -1.6254529e-07 -3.1509498e-08 7.5431291e-08 -380.4397 0 578333 -380.4397 -380.4397 1.6118665e-08 -1.2258672e-08 5.3107749e-09 5.5303891e-08 -380.4397 0 Loop time of 2.04041 on 1 procs for 785 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 = -380.439466571 -380.439696403 -380.439696403 Force two-norm initial, final = 0.368871 5.31429e-11 Force max component initial, final = 0.252876 4.82986e-11 Final line search alpha, max atom move = 1 4.82986e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7886 | 1.7886 | 1.7886 | 0.0 | 87.66 Neigh | 0.06567 | 0.06567 | 0.06567 | 0.0 | 3.22 Comm | 0.042052 | 0.042052 | 0.042052 | 0.0 | 2.06 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.05 Other | | 0.1429 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578333 -380.39275 -380.39275 36.481491 94.448887 -233.65976 248.65535 -380.39275 0 578400 -380.39302 -380.39302 -2.9703195 -7.1352748 -0.10005 -1.6756337 -380.39302 0 578500 -380.39303 -380.39303 -0.010196196 -0.018347017 0.002254316 -0.014495888 -380.39303 0 578600 -380.39303 -380.39303 0.026787394 0.0490216 0.0029096686 0.028430913 -380.39303 0 578700 -380.39303 -380.39303 -2.2069466e-05 -8.6416939e-05 7.7722643e-05 -5.7514103e-05 -380.39303 0 578800 -380.39303 -380.39303 -4.1085381e-08 -2.1713259e-07 -2.2833852e-07 3.2221496e-07 -380.39303 0 578900 -380.39303 -380.39303 2.980318e-09 1.9034107e-08 -4.138244e-08 3.1289288e-08 -380.39303 0 579000 -380.39303 -380.39303 -5.0380519e-09 -1.1642188e-08 -7.0501714e-09 3.578204e-09 -380.39303 0 579020 -380.39303 -380.39303 -1.8620267e-08 -4.3379904e-09 -3.2082541e-08 -1.9440269e-08 -380.39303 0 Loop time of 1.55087 on 1 procs for 687 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 = -380.392751114 -380.393027725 -380.393027725 Force two-norm initial, final = 0.312523 3.61634e-11 Force max component initial, final = 0.217187 2.80285e-11 Final line search alpha, max atom move = 1 2.80285e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.341 | 1.341 | 1.341 | 0.0 | 86.47 Neigh | 0.038322 | 0.038322 | 0.038322 | 0.0 | 2.47 Comm | 0.063228 | 0.063228 | 0.063228 | 0.0 | 4.08 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.05 Other | | 0.1074 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 579020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579020 -380.32698 -380.32698 23.441581 -36.282889 -167.00801 273.61564 -380.32698 0 579100 -380.32728 -380.32728 -6.8974861 -10.72626 -2.172858 -7.7933403 -380.32728 0 579200 -380.32728 -380.32728 -0.068444239 -0.050442411 -0.59539142 0.44050112 -380.32728 0 579300 -380.32728 -380.32728 0.072256644 0.24434822 -0.26245954 0.23488125 -380.32728 0 579400 -380.32728 -380.32728 0.056454177 0.043165299 0.055049459 0.071147774 -380.32728 0 579500 -380.32728 -380.32728 -0.0091283721 0.02214807 -0.04040607 -0.0091271169 -380.32728 0 579600 -380.32728 -380.32728 -0.0015553193 -0.0033337276 -0.0041800711 0.002847841 -380.32728 0 579700 -380.32728 -380.32728 -0.00019276202 0.001032098 -6.0994226e-05 -0.0015493898 -380.32728 0 579800 -380.32728 -380.32728 6.599193e-07 -1.3856896e-06 4.7792749e-06 -1.4138273e-06 -380.32728 0 579900 -380.32728 -380.32728 6.0817104e-08 9.8840314e-08 2.8291633e-08 5.5319365e-08 -380.32728 0 579957 -380.32728 -380.32728 1.4031661e-08 5.4100077e-09 2.0349833e-08 1.6335142e-08 -380.32728 0 Loop time of 2.03984 on 1 procs for 937 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 = -380.326980548 -380.327283623 -380.327283623 Force two-norm initial, final = 0.286289 2.39058e-11 Force max component initial, final = 0.239002 1.77779e-11 Final line search alpha, max atom move = 1 1.77779e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.752 | 1.752 | 1.752 | 0.0 | 85.89 Neigh | 0.088801 | 0.088801 | 0.088801 | 0.0 | 4.35 Comm | 0.041308 | 0.041308 | 0.041308 | 0.0 | 2.03 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0011001 | 0.0011001 | 0.0011001 | 0.0 | 0.05 Other | | 0.1564 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 579957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579957 -380.24387 -380.24387 8.7930079 -159.76082 -104.08757 290.22741 -380.24387 0 580000 -380.24419 -380.24419 9.5655394 4.5757673 11.530511 12.59034 -380.24419 0 580100 -380.24422 -380.24422 0.1523503 0.50787388 0.69452119 -0.74534416 -380.24422 0 580200 -380.24422 -380.24422 0.31652683 0.14360134 0.41033683 0.39564231 -380.24422 0 580300 -380.24422 -380.24422 -6.8610121e-05 -0.012336152 0.011500444 0.00062987804 -380.24422 0 580400 -380.24422 -380.24422 -6.299229e-05 -5.2136518e-05 -6.3826959e-05 -7.3013395e-05 -380.24422 0 580500 -380.24422 -380.24422 -1.4772125e-06 -1.8722096e-06 -1.4245952e-06 -1.1348327e-06 -380.24422 0 580600 -380.24422 -380.24422 2.5553549e-09 5.0514797e-10 2.1657879e-09 4.9951289e-09 -380.24422 0 580625 -380.24422 -380.24422 -2.9014943e-09 -2.1046868e-09 -1.2966203e-09 -5.3031758e-09 -380.24422 0 Loop time of 1.45662 on 1 procs for 668 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 = -380.243871637 -380.244219406 -380.244219406 Force two-norm initial, final = 0.308795 5.75502e-12 Force max component initial, final = 0.253523 4.63182e-12 Final line search alpha, max atom move = 1 4.63182e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2927 | 1.2927 | 1.2927 | 0.0 | 88.75 Neigh | 0.025524 | 0.025524 | 0.025524 | 0.0 | 1.75 Comm | 0.029416 | 0.029416 | 0.029416 | 0.0 | 2.02 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.05 Other | | 0.108 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 580625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580625 -380.14479 -380.14479 4.8351119 -262.55685 -53.778461 330.84065 -380.14479 0 580700 -380.14531 -380.14531 -0.046097268 4.7044512 7.2415061 -12.084249 -380.14531 0 580800 -380.14531 -380.14531 -0.0034025514 -0.066515363 0.10079171 -0.044484006 -380.14531 0 580900 -380.14531 -380.14531 0.42819017 0.50619054 0.33032653 0.44805343 -380.14531 0 581000 -380.14531 -380.14531 0.11336282 0.12820405 0.11298544 0.098898971 -380.14531 0 581100 -380.14531 -380.14531 0.00068540752 0.013261326 -0.019778403 0.008573299 -380.14531 0 581200 -380.14531 -380.14531 -0.006964473 -0.0046408369 -0.010684511 -0.0055680714 -380.14531 0 581300 -380.14531 -380.14531 -0.010313722 -0.021728376 0.012720629 -0.021933421 -380.14531 0 581400 -380.14531 -380.14531 0.00011405516 -6.3781273e-07 0.00010241063 0.00024039266 -380.14531 0 581500 -380.14531 -380.14531 5.811425e-07 8.085457e-08 7.9245969e-07 8.7011323e-07 -380.14531 0 581579 -380.14531 -380.14531 -7.1039807e-10 -2.0224982e-08 2.2826269e-09 1.5811161e-08 -380.14531 0 Loop time of 2.50985 on 1 procs for 954 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 = -380.144786076 -380.145314538 -380.145314538 Force two-norm initial, final = 0.379542 3.00027e-11 Force max component initial, final = 0.289007 1.76714e-11 Final line search alpha, max atom move = 1 1.76714e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2377 | 2.2377 | 2.2377 | 0.0 | 89.16 Neigh | 0.042321 | 0.042321 | 0.042321 | 0.0 | 1.69 Comm | 0.067412 | 0.067412 | 0.067412 | 0.0 | 2.69 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.0011358 | 0.0011358 | 0.0011358 | 0.0 | 0.05 Other | | 0.1611 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 581579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581579 -380.03161 -380.03161 -3.3001437 -380.45928 -27.904149 398.463 -380.03161 0 581600 -380.03246 -380.03246 -43.521995 -40.133971 -34.98118 -55.450834 -380.03246 0 581700 -380.03256 -380.03256 0.93219823 -1.2262103 1.7342458 2.2885593 -380.03256 0 581800 -380.03256 -380.03256 -0.04345127 0.28430305 -0.17478266 -0.23987421 -380.03256 0 581900 -380.03256 -380.03256 0.0067225314 -0.0040630699 0.011501375 0.012729289 -380.03256 0 582000 -380.03256 -380.03256 0.00099058422 0.00093020579 0.00099924879 0.0010422981 -380.03256 0 582100 -380.03256 -380.03256 -4.4865156e-08 -1.1931161e-07 -1.1564794e-07 1.0036408e-07 -380.03256 0 582200 -380.03256 -380.03256 2.1407829e-09 4.7377164e-09 1.2270186e-09 4.5761378e-10 -380.03256 0 582251 -380.03256 -380.03256 -2.9194616e-12 -1.7621617e-09 1.7282323e-09 2.517106e-11 -380.03256 0 Loop time of 1.42895 on 1 procs for 672 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 = -380.031609948 -380.032555735 -380.032555735 Force two-norm initial, final = 0.49299 2.5779e-12 Force max component initial, final = 0.348087 1.53984e-12 Final line search alpha, max atom move = 1 1.53984e-12 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.268 | 1.268 | 1.268 | 0.0 | 88.74 Neigh | 0.041436 | 0.041436 | 0.041436 | 0.0 | 2.90 Comm | 0.027066 | 0.027066 | 0.027066 | 0.0 | 1.89 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.05 Other | | 0.09153 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582251 -379.98015 -379.98015 -27.138604 -0.48928974 -234.85346 153.92694 -379.98015 0 582300 -379.98032 -379.98032 0.58765775 4.7131908 -0.28563931 -2.6645782 -379.98032 0 582400 -379.98032 -379.98032 0.60440032 0.65585025 0.4986528 0.65869789 -379.98032 0 582500 -379.98032 -379.98032 0.33663999 0.29667392 0.26464138 0.44860468 -379.98032 0 582600 -379.98032 -379.98032 0.024953173 0.02961975 0.019747174 0.025492595 -379.98032 0 582700 -379.98032 -379.98032 1.7997694e-06 -0.0002296508 0.00017650601 5.8544101e-05 -379.98032 0 582800 -379.98032 -379.98032 -3.154997e-09 1.2546197e-08 1.5268533e-08 -3.7279721e-08 -379.98032 0 582849 -379.98032 -379.98032 3.4021054e-08 4.8461643e-08 9.0578446e-09 4.4543675e-08 -379.98032 0 Loop time of 1.67639 on 1 procs for 598 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 = -379.980149723 -379.980323097 -379.980323097 Force two-norm initial, final = 0.249246 5.93909e-11 Force max component initial, final = 0.205167 4.23347e-11 Final line search alpha, max atom move = 1 4.23347e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4651 | 1.4651 | 1.4651 | 0.0 | 87.40 Neigh | 0.01921 | 0.01921 | 0.01921 | 0.0 | 1.15 Comm | 0.025522 | 0.025522 | 0.025522 | 0.0 | 1.52 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.04 Other | | 0.1657 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 582849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582849 -379.84566 -379.84566 6.2476128 -450.51842 -36.850698 506.11196 -379.84566 0 582900 -379.84757 -379.84757 -2.7923224 -1.6608755 -5.6565215 -1.0595703 -379.84757 0 583000 -379.8476 -379.8476 -0.12618591 -0.065774448 -0.78844889 0.47566561 -379.8476 0 583100 -379.8476 -379.8476 0.24325052 0.050486771 0.31698891 0.36227587 -379.8476 0 583200 -379.8476 -379.8476 0.01020973 0.0011491162 0.016609856 0.012870217 -379.8476 0 583300 -379.8476 -379.8476 -2.1145209e-05 0.00012757727 -0.00015687664 -3.4136257e-05 -379.8476 0 583400 -379.8476 -379.8476 -1.1343244e-06 -4.0538385e-06 -1.0850852e-06 1.7359504e-06 -379.8476 0 583500 -379.8476 -379.8476 -1.7830012e-09 3.2770255e-10 -9.5849836e-09 3.9082773e-09 -379.8476 0 583539 -379.8476 -379.8476 1.1709394e-08 1.5241713e-08 5.3282668e-09 1.4558203e-08 -379.8476 0 Loop time of 1.51291 on 1 procs for 690 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 = -379.845656403 -379.847604704 -379.847604704 Force two-norm initial, final = 0.611329 2.03104e-11 Force max component initial, final = 0.442136 1.33203e-11 Final line search alpha, max atom move = 1 1.33203e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3043 | 1.3043 | 1.3043 | 0.0 | 86.21 Neigh | 0.067438 | 0.067438 | 0.067438 | 0.0 | 4.46 Comm | 0.030704 | 0.030704 | 0.030704 | 0.0 | 2.03 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.05 Other | | 0.1094 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 583539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583539 -379.71226 -379.71226 72.977958 -361.2859 33.025529 547.19424 -379.71226 0 583600 -379.71476 -379.71476 -17.182391 -67.198589 -6.397414 22.04883 -379.71476 0 583700 -379.71478 -379.71478 -4.7075593 -3.3611131 -7.2826837 -3.478881 -379.71478 0 583800 -379.71478 -379.71478 -0.091874477 -0.15982092 -0.078120441 -0.037682066 -379.71478 0 583900 -379.71478 -379.71478 0.016275027 0.0076087873 0.0234388 0.017777495 -379.71478 0 584000 -379.71478 -379.71478 0.00047109538 0.0035522393 0.0072697859 -0.0094087391 -379.71478 0 584100 -379.71478 -379.71478 7.968208e-06 3.2667573e-05 -1.5137748e-05 6.3747994e-06 -379.71478 0 584200 -379.71478 -379.71478 2.6755798e-06 9.7252253e-06 -5.726563e-06 4.0280771e-06 -379.71478 0 584300 -379.71478 -379.71478 -1.1189548e-08 -7.2013604e-08 1.4238364e-08 2.4206597e-08 -379.71478 0 584367 -379.71478 -379.71478 3.1387892e-08 1.6802037e-08 4.280141e-08 3.456023e-08 -379.71478 0 Loop time of 1.71318 on 1 procs for 828 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 = -379.71226162 -379.714784891 -379.714784891 Force two-norm initial, final = 0.597663 5.09147e-11 Force max component initial, final = 0.478062 3.73956e-11 Final line search alpha, max atom move = 1 3.73956e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4904 | 1.4904 | 1.4904 | 0.0 | 87.00 Neigh | 0.050199 | 0.050199 | 0.050199 | 0.0 | 2.93 Comm | 0.045599 | 0.045599 | 0.045599 | 0.0 | 2.66 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.06 Other | | 0.1258 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 584367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584367 -379.58837 -379.58837 153.82542 -221.86347 103.93284 579.4069 -379.58837 0 584400 -379.59116 -379.59116 16.17728 18.507266 19.36055 10.664024 -379.59116 0 584500 -379.59131 -379.59131 0.047455536 -1.1518914 4.1149624 -2.8207043 -379.59131 0 584600 -379.59131 -379.59131 -0.22042947 -0.87666144 2.3851665 -2.1697934 -379.59131 0 584700 -379.59131 -379.59131 -0.0033463176 0.0020090184 -0.03884521 0.026797239 -379.59131 0 584800 -379.59131 -379.59131 8.0473273e-06 0.00010357353 -0.00017559353 9.6161988e-05 -379.59131 0 584900 -379.59131 -379.59131 8.8772781e-06 9.0450708e-06 1.2969286e-05 4.6174774e-06 -379.59131 0 584998 -379.59131 -379.59131 -1.7393154e-08 1.8758504e-09 -1.5798079e-07 1.0392547e-07 -379.59131 0 Loop time of 1.47835 on 1 procs for 631 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 = -379.588374379 -379.591311379 -379.591311379 Force two-norm initial, final = 0.576825 1.72338e-10 Force max component initial, final = 0.506286 1.38064e-10 Final line search alpha, max atom move = 1 1.38064e-10 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2601 | 1.2601 | 1.2601 | 0.0 | 85.23 Neigh | 0.057972 | 0.057972 | 0.057972 | 0.0 | 3.92 Comm | 0.039846 | 0.039846 | 0.039846 | 0.0 | 2.70 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.06 Other | | 0.1195 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 584998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584998 -379.48287 -379.48287 215.5168 -107.87888 160.42322 594.00605 -379.48287 0 585000 -379.48299 -379.48299 2.3759796 64.976158 47.79337 -105.64159 -379.48299 0 585100 -379.48586 -379.48586 -18.081587 -20.47108 -9.6207408 -24.15294 -379.48586 0 585200 -379.48588 -379.48588 0.10242526 -0.39649887 4.2803201 -3.5765455 -379.48588 0 585300 -379.48588 -379.48588 1.3501845 1.1671581 -0.36262337 3.2460188 -379.48588 0 585400 -379.48588 -379.48588 0.093457343 -0.013918363 0.14162857 0.15266182 -379.48588 0 585500 -379.48588 -379.48588 0.0024164159 0.0026317188 0.0022771521 0.002340377 -379.48588 0 585600 -379.48588 -379.48588 -0.0004604013 -0.00066620461 -0.00025714403 -0.00045785526 -379.48588 0 585612 -379.48588 -379.48588 1.9034525e-07 -7.0418746e-06 -3.8889754e-07 8.0018079e-06 -379.48588 0 Loop time of 1.35329 on 1 procs for 614 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 = -379.482873557 -379.485883677 -379.485883677 Force two-norm initial, final = 0.570788 1.20903e-07 Force max component initial, final = 0.51918 2.85154e-08 Final line search alpha, max atom move = 1 2.85154e-08 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1319 | 1.1319 | 1.1319 | 0.0 | 83.64 Neigh | 0.1063 | 0.1063 | 0.1063 | 0.0 | 7.86 Comm | 0.031088 | 0.031088 | 0.031088 | 0.0 | 2.30 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.06 Other | | 0.08303 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 585612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585612 -379.40107 -379.40107 202.31845 -139.56519 190.86453 555.656 -379.40107 0 585700 -379.40348 -379.40348 10.477577 2.525307 8.5404553 20.366967 -379.40348 0 585800 -379.40348 -379.40348 3.7772043 5.9104563 2.7550837 2.666073 -379.40348 0 585900 -379.40348 -379.40348 0.28259893 0.41906203 0.021573782 0.40716099 -379.40348 0 586000 -379.40348 -379.40348 -0.024256286 0.0023403758 -0.043705884 -0.031403351 -379.40348 0 586100 -379.40348 -379.40348 -0.065393321 -0.078364303 -0.048820719 -0.068994939 -379.40348 0 586178 -379.40348 -379.40348 -0.012694339 -0.014279906 -0.01192208 -0.011881031 -379.40348 0 Loop time of 1.33627 on 1 procs for 566 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 = -379.401068896 -379.403483983 -379.403483983 Force two-norm initial, final = 0.545434 2.01908e-05 Force max component initial, final = 0.485831 1.24916e-05 Final line search alpha, max atom move = 1 1.24916e-05 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1097 | 1.1097 | 1.1097 | 0.0 | 83.04 Neigh | 0.068373 | 0.068373 | 0.068373 | 0.0 | 5.12 Comm | 0.06727 | 0.06727 | 0.06727 | 0.0 | 5.03 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.05 Other | | 0.09017 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 586178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586178 -379.34214 -379.34214 110.37394 -303.48388 184.00274 450.60296 -379.34214 0 586200 -379.34334 -379.34334 -7.1776548 -10.029639 -0.9267705 -10.576555 -379.34334 0 586300 -379.34352 -379.34352 -9.2684711 -5.9021496 -8.6905533 -13.21271 -379.34352 0 586400 -379.34352 -379.34352 -3.2279476 -1.6206828 -5.573303 -2.4898571 -379.34352 0 586500 -379.34352 -379.34352 0.8402373 0.42681519 0.80427453 1.2896222 -379.34352 0 586600 -379.34352 -379.34352 0.012449032 -0.019812842 -0.0086238558 0.065783794 -379.34352 0 586700 -379.34352 -379.34352 -0.0053812318 -0.0030711264 -0.0066961024 -0.0063764667 -379.34352 0 586800 -379.34352 -379.34352 -5.35104e-06 1.1172537e-06 1.4787118e-05 -3.1957492e-05 -379.34352 0 586900 -379.34352 -379.34352 2.8057604e-07 -3.0766394e-07 -1.6938407e-07 1.3187761e-06 -379.34352 0 586997 -379.34352 -379.34352 4.0947946e-09 3.5817198e-09 -1.9601822e-09 1.0662846e-08 -379.34352 0 Loop time of 2.10813 on 1 procs for 819 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 = -379.342137205 -379.343524852 -379.343524852 Force two-norm initial, final = 0.509807 1.82199e-11 Force max component initial, final = 0.394117 9.32542e-12 Final line search alpha, max atom move = 1 9.32542e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8039 | 1.8039 | 1.8039 | 0.0 | 85.57 Neigh | 0.099001 | 0.099001 | 0.099001 | 0.0 | 4.70 Comm | 0.040115 | 0.040115 | 0.040115 | 0.0 | 1.90 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00094199 | 0.00094199 | 0.00094199 | 0.0 | 0.04 Other | | 0.164 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 Neighbor list builds = 132 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586997 -379.30492 -379.30492 74.528058 -261.22614 130.9036 353.90671 -379.30492 0 587000 -379.30499 -379.30499 18.01798 9.7312085 -38.127256 82.449988 -379.30499 0 587100 -379.30563 -379.30563 0.42974722 -2.6406936 -2.5135745 6.4435098 -379.30563 0 587200 -379.30564 -379.30564 -0.17480104 -4.8300444 -1.0773536 5.3829949 -379.30564 0 587300 -379.30564 -379.30564 0.090985432 0.10113612 -0.077282463 0.24910264 -379.30564 0 587400 -379.30564 -379.30564 -0.016339782 0.20754941 -0.0027377148 -0.25383104 -379.30564 0 587500 -379.30564 -379.30564 -0.019448978 -0.0032305497 0.0090377141 -0.064154098 -379.30564 0 587600 -379.30564 -379.30564 -0.0016907864 0.00078859455 0.0039545064 -0.0098154603 -379.30564 0 587700 -379.30564 -379.30564 8.156335e-05 0.00039522923 0.00034138172 -0.0004919209 -379.30564 0 587800 -379.30564 -379.30564 7.7451164e-08 6.132142e-08 -3.9027009e-09 1.7493477e-07 -379.30564 0 587900 -379.30564 -379.30564 7.7863967e-08 3.4934877e-08 1.2268349e-07 7.5973538e-08 -379.30564 0 587949 -379.30564 -379.30564 1.3179845e-09 3.6789432e-09 8.4447285e-09 -8.1697182e-09 -379.30564 0 Loop time of 2.64821 on 1 procs for 952 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 = -379.304921818 -379.305643316 -379.305643316 Force two-norm initial, final = 0.405362 1.21868e-11 Force max component initial, final = 0.309622 7.3887e-12 Final line search alpha, max atom move = 1 7.3887e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3188 | 2.3188 | 2.3188 | 0.0 | 87.56 Neigh | 0.089781 | 0.089781 | 0.089781 | 0.0 | 3.39 Comm | 0.045572 | 0.045572 | 0.045572 | 0.0 | 1.72 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.0012078 | 0.0012078 | 0.0012078 | 0.0 | 0.05 Other | | 0.1926 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 587949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587949 -379.29177 -379.29177 76.039802 -67.564343 51.375738 244.30801 -379.29177 0 588000 -379.29199 -379.29199 13.337923 36.979104 -25.98413 29.018795 -379.29199 0 588100 -379.29204 -379.29204 -0.23062159 -0.60146375 0.80601517 -0.89641618 -379.29204 0 588200 -379.29204 -379.29204 -0.2944601 -0.11894005 -0.53440599 -0.23003426 -379.29204 0 588300 -379.29204 -379.29204 -0.08353594 -0.01917973 -0.064921789 -0.1665063 -379.29204 0 588400 -379.29204 -379.29204 -0.0071392309 0.01070818 -0.016050627 -0.016075246 -379.29204 0 588500 -379.29204 -379.29204 -0.0041616141 -0.017630235 0.0015749024 0.0035704907 -379.29204 0 588600 -379.29204 -379.29204 -0.00061539233 -0.00068526082 -0.00035033159 -0.00081058457 -379.29204 0 588700 -379.29204 -379.29204 -5.5174038e-06 -5.4103558e-06 -5.4649712e-06 -5.6768842e-06 -379.29204 0 588800 -379.29204 -379.29204 -4.1701555e-08 -5.9339442e-08 -5.8730173e-08 -7.0350509e-09 -379.29204 0 588809 -379.29204 -379.29204 8.7713574e-08 4.6139889e-08 4.0831331e-08 1.761695e-07 -379.29204 0 Loop time of 2.99566 on 1 procs for 860 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 = -379.291770022 -379.292038241 -379.292038241 Force two-norm initial, final = 0.228228 1.64371e-10 Force max component initial, final = 0.213779 1.54149e-10 Final line search alpha, max atom move = 1 1.54149e-10 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5673 | 2.5673 | 2.5673 | 0.0 | 85.70 Neigh | 0.095267 | 0.095267 | 0.095267 | 0.0 | 3.18 Comm | 0.049042 | 0.049042 | 0.049042 | 0.0 | 1.64 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.0010614 | 0.0010614 | 0.0010614 | 0.0 | 0.04 Other | | 0.2828 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 588809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588809 -379.30352 -379.30352 62.556139 138.5763 -36.718433 85.810556 -379.30352 0 588900 -379.30357 -379.30357 -1.5465171 -0.93863933 1.5429448 -5.2438568 -379.30357 0 589000 -379.30358 -379.30358 -0.7309482 -0.7575956 -1.0807285 -0.35452046 -379.30358 0 589100 -379.30358 -379.30358 -0.49778436 0.5948441 -1.4609475 -0.62724969 -379.30358 0 589200 -379.30358 -379.30358 -0.056154285 -0.95624519 1.0444193 -0.25663701 -379.30358 0 589300 -379.30358 -379.30358 -0.051837531 -0.11671649 -0.22802523 0.18922912 -379.30358 0 589400 -379.30358 -379.30358 -0.0057595598 -0.0075023922 0.0014634849 -0.011239772 -379.30358 0 589500 -379.30358 -379.30358 0.00036482643 0.00012637578 0.0008670615 0.00010104202 -379.30358 0 589600 -379.30358 -379.30358 7.2173664e-07 3.8167779e-07 4.3436408e-07 1.349168e-06 -379.30358 0 589700 -379.30358 -379.30358 1.1812025e-08 3.4109626e-08 -3.8417189e-09 5.1681682e-09 -379.30358 0 589800 -379.30358 -379.30358 -3.94059e-09 -7.3074774e-09 -5.4197312e-09 9.0543861e-10 -379.30358 0 589816 -379.30358 -379.30358 -7.0093655e-09 2.2741492e-09 -5.6307116e-09 -1.7671534e-08 -379.30358 0 Loop time of 2.16589 on 1 procs for 1007 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 = -379.303521052 -379.303577975 -379.303577975 Force two-norm initial, final = 0.147189 1.6637e-11 Force max component initial, final = 0.121277 1.54657e-11 Final line search alpha, max atom move = 1 1.54657e-11 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9626 | 1.9626 | 1.9626 | 0.0 | 90.61 Neigh | 0.018023 | 0.018023 | 0.018023 | 0.0 | 0.83 Comm | 0.04087 | 0.04087 | 0.04087 | 0.0 | 1.89 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.0011673 | 0.0011673 | 0.0011673 | 0.0 | 0.05 Other | | 0.143 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 589816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589816 -379.33846 -379.33846 5.0133355 268.85463 -122.88866 -130.92597 -379.33846 0 589900 -379.33877 -379.33877 15.338734 9.3697005 15.712745 20.933757 -379.33877 0 590000 -379.33878 -379.33878 2.162083 4.2598077 4.5549786 -2.3285374 -379.33878 0 590100 -379.33878 -379.33878 -0.83373505 -0.46079477 -0.41214716 -1.6282632 -379.33878 0 590200 -379.33878 -379.33878 -0.074929473 -0.18708513 -0.56254817 0.52484488 -379.33878 0 590300 -379.33878 -379.33878 -0.03268351 0.015987326 -0.10849899 -0.0055388618 -379.33878 0 590400 -379.33878 -379.33878 9.9392753e-05 3.4544353e-05 0.00042119986 -0.00015756596 -379.33878 0 590500 -379.33878 -379.33878 -1.7197509e-05 -6.7203238e-06 -3.3630585e-05 -1.1241617e-05 -379.33878 0 590600 -379.33878 -379.33878 -9.6036651e-08 -1.1604579e-07 -7.7565254e-08 -9.4498905e-08 -379.33878 0 590608 -379.33878 -379.33878 -1.1989882e-08 -7.7852213e-08 -1.8364725e-08 6.0247293e-08 -379.33878 0 Loop time of 2.10489 on 1 procs for 792 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 = -379.338461424 -379.338783081 -379.338783081 Force two-norm initial, final = 0.286566 9.79036e-11 Force max component initial, final = 0.235304 6.81195e-11 Final line search alpha, max atom move = 1 6.81195e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9079 | 1.9079 | 1.9079 | 0.0 | 90.64 Neigh | 0.034183 | 0.034183 | 0.034183 | 0.0 | 1.62 Comm | 0.032929 | 0.032929 | 0.032929 | 0.0 | 1.56 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.04 Other | | 0.1287 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 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 : 590608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590608 -379.39509 -379.39509 -100.88964 245.43363 -164.05045 -384.05212 -379.39509 0 590700 -379.3964 -379.3964 -3.867259 -6.2873802 -2.6800262 -2.6343706 -379.3964 0 590800 -379.39644 -379.39644 0.40813006 2.3435432 -0.57842831 -0.54072471 -379.39644 0 590900 -379.39644 -379.39644 -0.2613751 -0.15998578 -0.41788803 -0.20625148 -379.39644 0 591000 -379.39644 -379.39644 -0.30331621 -0.40430172 -0.15928566 -0.34636123 -379.39644 0 591048 -379.39644 -379.39644 0.0020898749 0.0017561395 0.0076764938 -0.0031630085 -379.39644 0 Loop time of 1.04139 on 1 procs for 440 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 = -379.395094488 -379.396438402 -379.396438402 Force two-norm initial, final = 0.433268 1.58424e-05 Force max component initial, final = 0.336099 6.71709e-06 Final line search alpha, max atom move = 1 6.71709e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8185 | 0.8185 | 0.8185 | 0.0 | 78.60 Neigh | 0.12127 | 0.12127 | 0.12127 | 0.0 | 11.65 Comm | 0.021453 | 0.021453 | 0.021453 | 0.0 | 2.06 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.05 Other | | 0.07957 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 116 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591048 -379.47647 -379.47647 -255.56734 41.847589 -163.05123 -645.49839 -379.47647 0 591100 -379.47945 -379.47945 2.6781406 37.246677 11.059356 -40.271612 -379.47945 0 591200 -379.47969 -379.47969 36.099584 59.587725 55.496575 -6.7855491 -379.47969 0 591300 -379.47974 -379.47974 14.460823 24.994563 24.306637 -5.9187317 -379.47974 0 591400 -379.47975 -379.47975 -0.30982961 -0.25359069 -0.23902939 -0.43686876 -379.47975 0 591500 -379.47976 -379.47976 0.068589946 0.035517138 0.16493146 0.0053212424 -379.47976 0 591600 -379.47976 -379.47976 0.0024547239 -0.1019128 0.0075989364 0.10167803 -379.47976 0 591700 -379.47976 -379.47976 -0.0027290625 -0.0017999131 -0.0028467358 -0.0035405384 -379.47976 0 591800 -379.47976 -379.47976 -1.8668393e-06 -7.7497616e-06 4.7709674e-06 -2.6217239e-06 -379.47976 0 591900 -379.47976 -379.47976 1.7267562e-08 -3.4100221e-08 1.7274263e-08 6.8628645e-08 -379.47976 0 591913 -379.47976 -379.47976 -1.1403772e-08 -2.4151775e-08 1.2091108e-08 -2.2150649e-08 -379.47976 0 Loop time of 2.33187 on 1 procs for 865 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 = -379.476468912 -379.479758496 -379.479758496 Force two-norm initial, final = 0.601153 3.54608e-11 Force max component initial, final = 0.564758 2.11198e-11 Final line search alpha, max atom move = 1 2.11198e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6869 | 1.6869 | 1.6869 | 0.0 | 72.34 Neigh | 0.41307 | 0.41307 | 0.41307 | 0.0 | 17.71 Comm | 0.07953 | 0.07953 | 0.07953 | 0.0 | 3.41 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.04 Other | | 0.1511 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 493 Dangerous builds = 435 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591913 -379.58704 -379.58704 -302.20723 5.1673177 -133.54146 -778.24754 -379.58704 0 592000 -379.59104 -379.59104 15.577331 42.156227 9.374958 -4.7991935 -379.59104 0 592100 -379.59145 -379.59145 -16.574602 -6.3609337 -23.24057 -20.122303 -379.59145 0 592200 -379.59148 -379.59148 0.65675424 2.319333 1.2963386 -1.6454089 -379.59148 0 592300 -379.59149 -379.59149 0.24511202 0.3085476 -0.2169668 0.64375527 -379.59149 0 592400 -379.59149 -379.59149 -0.025739197 -0.03820677 -0.016868657 -0.022142163 -379.59149 0 592500 -379.59149 -379.59149 -0.00011698778 -0.00068496748 0.00011101938 0.00022298477 -379.59149 0 592503 -379.59149 -379.59149 6.9661714e-05 0.00010603084 0.00013670022 -3.3745913e-05 -379.59149 0 Loop time of 2.27233 on 1 procs for 590 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 = -379.587044147 -379.591486242 -379.591486242 Force two-norm initial, final = 0.713383 2.66043e-07 Force max component initial, final = 0.680592 1.19495e-07 Final line search alpha, max atom move = 1 1.19495e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7708 | 1.7708 | 1.7708 | 0.0 | 77.93 Neigh | 0.29727 | 0.29727 | 0.29727 | 0.0 | 13.08 Comm | 0.08047 | 0.08047 | 0.08047 | 0.0 | 3.54 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.03 Other | | 0.1229 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 180 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592503 -379.72224 -379.72224 -225.546 164.45232 -80.050695 -761.03961 -379.72224 0 592600 -379.72627 -379.72627 -11.174893 -13.676456 -3.9825952 -15.865628 -379.72627 0 592700 -379.72629 -379.72629 -1.101632 -0.82542631 -1.1749472 -1.3045226 -379.72629 0 592800 -379.72629 -379.72629 0.67510862 2.3567492 0.24411915 -0.57554249 -379.72629 0 592900 -379.72629 -379.72629 -0.93508839 -1.4397616 -0.98676538 -0.37873819 -379.72629 0 593000 -379.72629 -379.72629 0.010879935 0.010897165 0.02196268 -0.00022004061 -379.72629 0 593100 -379.72629 -379.72629 -2.3501597e-05 -5.0912366e-05 -3.910531e-05 1.9512886e-05 -379.72629 0 593200 -379.72629 -379.72629 3.2758597e-06 2.8693101e-05 9.8829525e-07 -1.9853817e-05 -379.72629 0 593300 -379.72629 -379.72629 -2.3447272e-08 -4.5514452e-08 -2.6679622e-08 1.8522574e-09 -379.72629 0 593400 -379.72629 -379.72629 -1.453536e-08 -1.4389285e-08 -1.8475101e-08 -1.0741694e-08 -379.72629 0 593407 -379.72629 -379.72629 8.1256651e-09 1.6927138e-08 6.9176936e-09 5.3216362e-10 -379.72629 0 Loop time of 2.9565 on 1 procs for 904 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 = -379.722241614 -379.726287418 -379.726287418 Force two-norm initial, final = 0.70921 1.64571e-11 Force max component initial, final = 0.665223 1.47882e-11 Final line search alpha, max atom move = 1 1.47882e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6603 | 2.6603 | 2.6603 | 0.0 | 89.98 Neigh | 0.10907 | 0.10907 | 0.10907 | 0.0 | 3.69 Comm | 0.046819 | 0.046819 | 0.046819 | 0.0 | 1.58 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.001183 | 0.001183 | 0.001183 | 0.0 | 0.04 Other | | 0.1389 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 593407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593407 -379.87001 -379.87001 -101.18058 366.97739 -10.632268 -659.88687 -379.87001 0 593500 -379.87298 -379.87298 -13.893717 -25.276095 -26.052028 9.6469729 -379.87298 0 593600 -379.87301 -379.87301 -0.14141144 -1.0879646 -0.74442317 1.4081534 -379.87301 0 593700 -379.87301 -379.87301 -0.04812118 -0.22067685 -0.093356086 0.16966939 -379.87301 0 593800 -379.87301 -379.87301 -0.18379392 -0.070352744 -0.59391015 0.11288114 -379.87301 0 593900 -379.87301 -379.87301 -0.0027993026 -0.0026972582 0.00059165434 -0.0062923039 -379.87301 0 594000 -379.87301 -379.87301 -0.00030868964 -0.00068413549 0.00046319499 -0.00070512842 -379.87301 0 594100 -379.87301 -379.87301 -0.00017328615 -7.1596251e-05 -0.00063154976 0.00018328755 -379.87301 0 594200 -379.87301 -379.87301 -8.8161962e-09 3.5037401e-08 -6.6786338e-08 5.3003485e-09 -379.87301 0 594300 -379.87301 -379.87301 -3.229682e-09 -1.6532421e-09 -5.8424988e-09 -2.1933053e-09 -379.87301 0 594315 -379.87301 -379.87301 2.6029939e-09 6.7287871e-09 3.3589057e-09 -2.278711e-09 -379.87301 0 Loop time of 2.40949 on 1 procs for 908 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 = -379.87000667 -379.873008438 -379.873008438 Force two-norm initial, final = 0.682461 6.977e-12 Force max component initial, final = 0.576607 5.87681e-12 Final line search alpha, max atom move = 1 5.87681e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0513 | 2.0513 | 2.0513 | 0.0 | 85.13 Neigh | 0.14959 | 0.14959 | 0.14959 | 0.0 | 6.21 Comm | 0.08448 | 0.08448 | 0.08448 | 0.0 | 3.51 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0011003 | 0.0011003 | 0.0011003 | 0.0 | 0.05 Other | | 0.1228 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 Neighbor list builds = 140 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594315 -380.01734 -380.01734 4.5989365 497.18236 57.728106 -541.11365 -380.01734 0 594400 -380.01933 -380.01933 -13.2371 -13.946368 -12.750204 -13.014729 -380.01933 0 594500 -380.01934 -380.01934 1.847635 2.1661097 3.1786687 0.19812664 -380.01934 0 594600 -380.01934 -380.01934 -0.31842768 -1.5656342 -1.2274072 1.8377584 -380.01934 0 594700 -380.01934 -380.01934 -0.23484568 1.2204377 0.43342224 -2.358397 -380.01934 0 594800 -380.01934 -380.01934 -0.0084277469 -0.027850362 -0.024154598 0.02672172 -380.01934 0 594878 -380.01934 -380.01934 -0.00070038815 -0.00013368195 -0.00024438399 -0.0017230985 -380.01934 0 Loop time of 1.39476 on 1 procs for 563 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 = -380.017341598 -380.019338037 -380.019338037 Force two-norm initial, final = 0.661066 1.5283e-06 Force max component initial, final = 0.47274 1.50577e-06 Final line search alpha, max atom move = 1 1.50577e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1912 | 1.1912 | 1.1912 | 0.0 | 85.40 Neigh | 0.043831 | 0.043831 | 0.043831 | 0.0 | 3.14 Comm | 0.042966 | 0.042966 | 0.042966 | 0.0 | 3.08 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.05 Other | | 0.116 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 594878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594878 -380.15456 -380.15456 29.334568 456.5738 96.360646 -464.93074 -380.15456 0 594900 -380.15576 -380.15576 2.152355 17.532621 3.6129074 -14.688464 -380.15576 0 595000 -380.15585 -380.15585 -0.72727226 -0.24726831 -1.0392502 -0.89529824 -380.15585 0 595100 -380.15585 -380.15585 -0.98067462 -1.3023185 -1.6335994 -0.0061059262 -380.15585 0 595200 -380.15585 -380.15585 -0.22520488 -0.17944344 -0.15394114 -0.34223006 -380.15585 0 595300 -380.15585 -380.15585 0.0092858955 0.0083119873 0.0093758068 0.010169892 -380.15585 0 595400 -380.15585 -380.15585 -2.4848635e-05 -4.059524e-05 -1.8922636e-05 -1.502803e-05 -380.15585 0 595500 -380.15585 -380.15585 -8.7705836e-08 -6.5107904e-08 -9.0516562e-08 -1.0749304e-07 -380.15585 0 595560 -380.15585 -380.15585 -1.5238487e-08 -1.2680363e-08 -9.6656055e-09 -2.3369491e-08 -380.15585 0 Loop time of 1.43852 on 1 procs for 682 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 = -380.154555959 -380.155848193 -380.155848193 Force two-norm initial, final = 0.588084 3.19203e-11 Force max component initial, final = 0.406163 2.0421e-11 Final line search alpha, max atom move = 1 2.0421e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2612 | 1.2612 | 1.2612 | 0.0 | 87.68 Neigh | 0.043034 | 0.043034 | 0.043034 | 0.0 | 2.99 Comm | 0.038024 | 0.038024 | 0.038024 | 0.0 | 2.64 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.06 Other | | 0.09519 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 595560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595560 -380.27662 -380.27662 -9.3735979 306.3273 125.06803 -459.51613 -380.27662 0 595600 -380.2775 -380.2775 14.615664 21.468179 -7.3815458 29.760358 -380.2775 0 595700 -380.27755 -380.27755 2.7458427 -3.2070962 14.849053 -3.404429 -380.27755 0 595800 -380.27755 -380.27755 -0.05214979 -0.014742956 -0.10768091 -0.034025508 -380.27755 0 595900 -380.27755 -380.27755 -0.0075703479 0.0027140531 -0.012406296 -0.013018801 -380.27755 0 596000 -380.27755 -380.27755 -0.00023429235 -0.00063245268 6.4849057e-05 -0.00013527342 -380.27755 0 596100 -380.27755 -380.27755 -1.1062065e-05 -1.0844349e-05 -1.1822002e-05 -1.0519843e-05 -380.27755 0 596139 -380.27755 -380.27755 1.67965e-09 -5.2416486e-09 4.1544761e-09 6.1261227e-09 -380.27755 0 Loop time of 1.60729 on 1 procs for 579 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 = -380.276618059 -380.277554327 -380.277554327 Force two-norm initial, final = 0.50394 1.579e-10 Force max component initial, final = 0.401429 3.62513e-11 Final line search alpha, max atom move = 1 3.62513e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.381 | 1.381 | 1.381 | 0.0 | 85.92 Neigh | 0.052633 | 0.052633 | 0.052633 | 0.0 | 3.27 Comm | 0.038244 | 0.038244 | 0.038244 | 0.0 | 2.38 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.04 Other | | 0.1345 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 596139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596139 -380.3808 -380.3808 -44.589847 167.22754 178.4901 -479.48717 -380.3808 0 596200 -380.38158 -380.38158 22.736138 31.621365 12.763647 23.823402 -380.38158 0 596300 -380.38163 -380.38163 -1.8974753 -2.0088183 -1.7503433 -1.9332645 -380.38163 0 596400 -380.38163 -380.38163 1.656039 3.3005441 2.7615144 -1.0939413 -380.38163 0 596500 -380.38163 -380.38163 -0.015560555 -0.76785643 -0.34917922 1.070354 -380.38163 0 596600 -380.38163 -380.38163 -0.0018304624 0.0087744705 0.0096108071 -0.023876665 -380.38163 0 596642 -380.38163 -380.38163 7.3023241e-05 -0.0002175535 -0.0002992839 0.00073590712 -380.38163 0 Loop time of 1.6327 on 1 procs for 503 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.380803237 -380.381628269 -380.381628269 Force two-norm initial, final = 0.477167 1.14504e-06 Force max component initial, final = 0.418863 6.43013e-07 Final line search alpha, max atom move = 1 6.43013e-07 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4641 | 1.4641 | 1.4641 | 0.0 | 89.68 Neigh | 0.056441 | 0.056441 | 0.056441 | 0.0 | 3.46 Comm | 0.048625 | 0.048625 | 0.048625 | 0.0 | 2.98 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.04 Other | | 0.06278 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 596642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596642 -380.46496 -380.46496 -60.878347 30.196066 242.57634 -455.40745 -380.46496 0 596700 -380.46566 -380.46566 -0.38980806 3.1465925 3.719955 -8.0359716 -380.46566 0 596800 -380.46568 -380.46568 -0.97232188 -1.212882 -2.2661294 0.56204572 -380.46568 0 596900 -380.46568 -380.46568 0.38157423 0.21618462 0.27428455 0.65425353 -380.46568 0 597000 -380.46568 -380.46568 -0.011671624 -0.01071968 0.0066410176 -0.030936209 -380.46568 0 597100 -380.46568 -380.46568 0.0181615 0.0089279846 0.017087272 0.028469244 -380.46568 0 597200 -380.46568 -380.46568 -0.029783067 -0.031706702 -0.028655047 -0.028987451 -380.46568 0 597300 -380.46568 -380.46568 0.012701777 0.017849836 0.016348095 0.0039074001 -380.46568 0 597400 -380.46568 -380.46568 0.00013774585 0.00010915055 0.00011202264 0.00019206437 -380.46568 0 597500 -380.46568 -380.46568 7.719463e-07 1.8368093e-07 2.3509447e-07 1.8970635e-06 -380.46568 0 597600 -380.46568 -380.46568 3.3215062e-07 1.4497345e-07 5.0351892e-07 3.4795948e-07 -380.46568 0 597635 -380.46568 -380.46568 9.3053075e-09 2.4230623e-08 1.3567402e-08 -9.8821026e-09 -380.46568 0 Loop time of 3.6112 on 1 procs for 993 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.464955007 -380.465680961 -380.465680961 Force two-norm initial, final = 0.457174 2.86812e-11 Force max component initial, final = 0.397806 2.11635e-11 Final line search alpha, max atom move = 1 2.11635e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.222 | 3.222 | 3.222 | 0.0 | 89.22 Neigh | 0.08769 | 0.08769 | 0.08769 | 0.0 | 2.43 Comm | 0.085122 | 0.085122 | 0.085122 | 0.0 | 2.36 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0012202 | 0.0012202 | 0.0012202 | 0.0 | 0.03 Other | | 0.215 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35982 ave 35982 max 35982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35982 Ave neighs/atom = 310.19 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 : 597635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597635 -380.5268 -380.5268 -59.980781 -100.84156 301.23079 -380.33157 -380.5268 0 597700 -380.52733 -380.52733 -6.204929 -0.74231015 -10.910323 -6.9621538 -380.52733 0 597800 -380.52735 -380.52735 1.0361585 -2.4307746 2.69265 2.8466 -380.52735 0 597900 -380.52735 -380.52735 0.068089076 -0.10267645 0.22162013 0.085323545 -380.52735 0 598000 -380.52735 -380.52735 -0.11967255 -0.10227846 -0.22525188 -0.031487304 -380.52735 0 598100 -380.52735 -380.52735 -0.0027218666 -0.0089858391 -0.0021137014 0.0029339408 -380.52735 0 598200 -380.52735 -380.52735 -0.0011260402 -0.0013814316 -0.00099404842 -0.0010026407 -380.52735 0 598300 -380.52735 -380.52735 -2.991361e-05 -5.2462245e-05 9.9022796e-05 -0.00013630138 -380.52735 0 598301 -380.52735 -380.52735 0.00050874039 0.00016414653 0.00075806929 0.00060400535 -380.52735 0 Loop time of 1.92647 on 1 procs for 666 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 = -380.526801229 -380.527347973 -380.527347973 Force two-norm initial, final = 0.437132 8.69139e-07 Force max component initial, final = 0.332204 6.6195e-07 Final line search alpha, max atom move = 1 6.6195e-07 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6946 | 1.6946 | 1.6946 | 0.0 | 87.96 Neigh | 0.062976 | 0.062976 | 0.062976 | 0.0 | 3.27 Comm | 0.04443 | 0.04443 | 0.04443 | 0.0 | 2.31 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.04 Other | | 0.1235 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36018 ave 36018 max 36018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36018 Ave neighs/atom = 310.5 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 : 598301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598301 -380.56461 -380.56461 -57.923503 -235.00549 331.24523 -270.01025 -380.56461 0 598400 -380.56495 -380.56495 4.259567 8.203457 2.4915202 2.0837239 -380.56495 0 598500 -380.56495 -380.56495 1.6634062 -0.77891384 1.1478143 4.6213182 -380.56495 0 598600 -380.56495 -380.56495 0.24652177 0.22961644 0.26247073 0.24747815 -380.56495 0 598700 -380.56495 -380.56495 0.043866223 0.042628672 0.031976853 0.056993146 -380.56495 0 598800 -380.56495 -380.56495 -0.01206155 -0.0071173751 -0.012835456 -0.01623182 -380.56495 0 598900 -380.56495 -380.56495 -0.00032864895 0.0012578016 -0.0030732375 0.00082948904 -380.56495 0 599000 -380.56495 -380.56495 -0.0012488931 -0.0011374768 -0.0017456816 -0.00086352089 -380.56495 0 599023 -380.56495 -380.56495 6.421604e-06 0.00025022186 1.4931981e-05 -0.00024588903 -380.56495 0 Loop time of 2.02753 on 1 procs for 722 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 = -380.564608747 -380.564947024 -380.564947024 Force two-norm initial, final = 0.428634 3.15182e-07 Force max component initial, final = 0.289311 2.18568e-07 Final line search alpha, max atom move = 1 2.18568e-07 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.812 | 1.812 | 1.812 | 0.0 | 89.37 Neigh | 0.023614 | 0.023614 | 0.023614 | 0.0 | 1.16 Comm | 0.053542 | 0.053542 | 0.053542 | 0.0 | 2.64 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.04 Other | | 0.1373 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36042 ave 36042 max 36042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36042 Ave neighs/atom = 310.707 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 : 599023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599023 -380.5779 -380.5779 -76.665925 -374.23257 301.94749 -157.71269 -380.5779 0 599100 -380.57811 -380.57811 -3.8009753 -5.485656 -1.8823247 -4.0349452 -380.57811 0 599200 -380.57811 -380.57811 -0.25829557 -0.12364657 0.31047225 -0.9617124 -380.57811 0 599300 -380.57811 -380.57811 -0.017688317 -0.028725269 -0.0087517983 -0.015587885 -380.57811 0 599400 -380.57811 -380.57811 0.003743486 0.0056568126 0.0018981684 0.0036754769 -380.57811 0 599500 -380.57811 -380.57811 9.2166515e-06 1.2367104e-05 9.4765835e-06 5.8062664e-06 -380.57811 0 599600 -380.57811 -380.57811 -3.8305892e-09 -5.4648754e-09 1.2745289e-09 -7.3014211e-09 -380.57811 0 599644 -380.57811 -380.57811 -1.782719e-09 -6.9778827e-09 -9.6013611e-10 2.5898618e-09 -380.57811 0 Loop time of 1.83429 on 1 procs for 621 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 = -380.577900844 -380.578108114 -380.578108114 Force two-norm initial, final = 0.443558 7.57081e-12 Force max component initial, final = 0.326839 6.09536e-12 Final line search alpha, max atom move = 1 6.09536e-12 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6023 | 1.6023 | 1.6023 | 0.0 | 87.35 Neigh | 0.056544 | 0.056544 | 0.056544 | 0.0 | 3.08 Comm | 0.039933 | 0.039933 | 0.039933 | 0.0 | 2.18 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.04 Other | | 0.1347 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36046 ave 36046 max 36046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36046 Ave neighs/atom = 310.741 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 : 599644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599644 -380.56767 -380.56767 -95.459478 -469.02641 238.21951 -55.571536 -380.56767 0 599700 -380.56781 -380.56781 -2.8805801 -1.3956648 -3.832007 -3.4140687 -380.56781 0 599800 -380.56781 -380.56781 -0.067672371 -0.025429368 0.089274938 -0.26686268 -380.56781 0 599900 -380.56781 -380.56781 0.32430015 0.68597861 0.34941472 -0.062492881 -380.56781 0 600000 -380.56781 -380.56781 0.057560169 -0.54753173 -0.13620751 0.85641975 -380.56781 0 600069 -380.56781 -380.56781 -0.012233189 0.0038537489 -0.0054080303 -0.035145286 -380.56781 0 Loop time of 0.844073 on 1 procs for 425 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.567668136 -380.567814962 -380.567814962 Force two-norm initial, final = 0.463014 6.29712e-05 Force max component initial, final = 0.409602 3.06903e-05 Final line search alpha, max atom move = 1 3.06903e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76415 | 0.76415 | 0.76415 | 0.0 | 90.53 Neigh | 0.005779 | 0.005779 | 0.005779 | 0.0 | 0.68 Comm | 0.017818 | 0.017818 | 0.017818 | 0.0 | 2.11 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.06 Other | | 0.05574 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36042 ave 36042 max 36042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36042 Ave neighs/atom = 310.707 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 : 600069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600069 -380.53519 -380.53519 -55.576044 -448.85119 210.47071 71.652346 -380.53519 0 600100 -380.53529 -380.53529 -2.7520931 -7.5860326 -1.2353412 0.5650944 -380.53529 0 600200 -380.5353 -380.5353 0.8503802 1.5207531 -0.15319129 1.1835788 -380.5353 0 600300 -380.5353 -380.5353 -0.25476672 -0.31775159 -0.23220096 -0.21434761 -380.5353 0 600313 -380.5353 -380.5353 0.044799678 -0.026551804 0.09289592 0.068054918 -380.5353 0 Loop time of 0.503575 on 1 procs for 244 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 = -380.535189681 -380.535297579 -380.535297579 Force two-norm initial, final = 0.437856 0.000139676 Force max component initial, final = 0.391955 8.11004e-05 Final line search alpha, max atom move = 1 8.11004e-05 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4536 | 0.4536 | 0.4536 | 0.0 | 90.08 Neigh | 0.0054979 | 0.0054979 | 0.0054979 | 0.0 | 1.09 Comm | 0.010857 | 0.010857 | 0.010857 | 0.0 | 2.16 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.06 Other | | 0.03327 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36030 ave 36030 max 36030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36030 Ave neighs/atom = 310.603 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 : 600313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600313 -380.48232 -380.48232 33.301954 -347.72783 207.37326 240.26043 -380.48232 0 600400 -380.48249 -380.48249 1.646529 2.2881815 1.2773163 1.3740891 -380.48249 0 600500 -380.4825 -380.4825 -0.25286957 -1.1092281 -2.9020225 3.2526419 -380.4825 0 600600 -380.4825 -380.4825 -0.46395444 -0.78564648 -0.17875899 -0.42745786 -380.4825 0 600700 -380.4825 -380.4825 -0.00020686934 -0.019011203 0.02552948 -0.0071388849 -380.4825 0 600800 -380.4825 -380.4825 -6.5592406e-07 -0.00016172834 7.7443715e-06 0.0001520162 -380.4825 0 600900 -380.4825 -380.4825 9.1144465e-07 4.2299538e-07 1.8943325e-06 4.1700613e-07 -380.4825 0 601000 -380.4825 -380.4825 -5.2145515e-09 -5.5301268e-09 -2.7061146e-09 -7.4074129e-09 -380.4825 0 601030 -380.4825 -380.4825 -3.0741522e-10 -2.2285304e-10 3.3585613e-10 -1.0352488e-09 -380.4825 0 Loop time of 2.05459 on 1 procs for 717 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 = -380.482316822 -380.482495659 -380.482495659 Force two-norm initial, final = 0.412112 2.88589e-12 Force max component initial, final = 0.303638 9.03894e-13 Final line search alpha, max atom move = 1 9.03894e-13 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7935 | 1.7935 | 1.7935 | 0.0 | 87.29 Neigh | 0.036999 | 0.036999 | 0.036999 | 0.0 | 1.80 Comm | 0.030415 | 0.030415 | 0.030415 | 0.0 | 1.48 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.04 Other | | 0.1927 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 Neighbor list builds = 38 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601030 -380.41366 -380.41366 126.24921 -260.02961 201.15419 437.62304 -380.41366 0 601100 -380.41422 -380.41422 -7.5700601 -6.4348001 -10.173228 -6.1021523 -380.41422 0 601200 -380.41423 -380.41423 0.18564334 0.0071699327 0.14935972 0.40040037 -380.41423 0 601300 -380.41423 -380.41423 0.038735759 0.048924289 0.057662193 0.0096207964 -380.41423 0 601400 -380.41423 -380.41423 -0.0018447397 0.022167255 -0.023408551 -0.0042929229 -380.41423 0 601469 -380.41423 -380.41423 8.5739524e-05 -0.0006361836 0.00019339426 0.00070000792 -380.41423 0 Loop time of 0.99877 on 1 procs for 439 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 = -380.413664985 -380.414229831 -380.414229831 Force two-norm initial, final = 0.483251 8.45536e-07 Force max component initial, final = 0.382143 6.11191e-07 Final line search alpha, max atom move = 1 6.11191e-07 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83792 | 0.83792 | 0.83792 | 0.0 | 83.89 Neigh | 0.074548 | 0.074548 | 0.074548 | 0.0 | 7.46 Comm | 0.031049 | 0.031049 | 0.031049 | 0.0 | 3.11 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.05 Other | | 0.0547 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 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 : 601469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601469 -380.33722 -380.33722 176.87733 -233.81235 181.08753 583.3568 -380.33722 0 601500 -380.33828 -380.33828 -5.9929198 -9.8581558 -8.8135881 0.69298448 -380.33828 0 601600 -380.33837 -380.33837 -1.1025542 1.5824218 -2.2628409 -2.6272435 -380.33837 0 601643 -380.33837 -380.33837 0.1116609 0.15864029 0.066393063 0.10994936 -380.33837 0 Loop time of 0.337318 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 = -380.337220213 -380.33836687 -380.33836687 Force two-norm initial, final = 0.581547 0.00018335 Force max component initial, final = 0.509441 0.000138583 Final line search alpha, max atom move = 1 0.000138583 Iterations, force evaluations = 174 348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27274 | 0.27274 | 0.27274 | 0.0 | 80.86 Neigh | 0.035789 | 0.035789 | 0.035789 | 0.0 | 10.61 Comm | 0.0085728 | 0.0085728 | 0.0085728 | 0.0 | 2.54 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.06 Other | | 0.01997 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36002 ave 36002 max 36002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36002 Ave neighs/atom = 310.362 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 : 601643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601643 -380.26284 -380.26284 193.74079 -197.7202 166.85836 612.08421 -380.26284 0 601700 -380.26419 -380.26419 -8.9317694 -6.675768 -1.2776474 -18.841893 -380.26419 0 601800 -380.26423 -380.26423 -0.29226873 -3.1093899 -1.2464692 3.4790529 -380.26423 0 601900 -380.26423 -380.26423 -0.006817617 0.12910445 -0.19292904 0.043371739 -380.26423 0 602000 -380.26423 -380.26423 0.11186871 0.14176919 0.081998652 0.11183829 -380.26423 0 602100 -380.26423 -380.26423 0.00023750801 0.00011134859 0.00035171539 0.00024946005 -380.26423 0 602200 -380.26423 -380.26423 1.4968169e-06 -8.5455767e-06 -2.7276799e-06 1.5763707e-05 -380.26423 0 602300 -380.26423 -380.26423 -3.5295277e-08 -2.759561e-09 -1.444379e-07 4.1311625e-08 -380.26423 0 602400 -380.26423 -380.26423 2.134306e-09 1.033427e-08 5.3559098e-09 -9.287262e-09 -380.26423 0 602458 -380.26423 -380.26423 7.6029828e-09 1.0784184e-08 7.8016472e-09 4.223117e-09 -380.26423 0 Loop time of 2.43606 on 1 procs for 815 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 = -380.262841653 -380.264227044 -380.264227044 Force two-norm initial, final = 0.593133 1.24941e-11 Force max component initial, final = 0.534592 9.42164e-12 Final line search alpha, max atom move = 1 9.42164e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1566 | 2.1566 | 2.1566 | 0.0 | 88.53 Neigh | 0.060423 | 0.060423 | 0.060423 | 0.0 | 2.48 Comm | 0.051793 | 0.051793 | 0.051793 | 0.0 | 2.13 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 0.04 Other | | 0.166 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602458 -380.19818 -380.19818 110.92942 -296.45717 135.95998 493.28544 -380.19818 0 602500 -380.1991 -380.1991 -4.4330668 2.1754776 -20.659035 5.1843571 -380.1991 0 602600 -380.19914 -380.19914 2.3117292 -2.4741642 1.1920757 8.2172761 -380.19914 0 602700 -380.19914 -380.19914 -0.32719024 -0.17457123 -0.67677843 -0.13022104 -380.19914 0 602800 -380.19914 -380.19914 0.011194802 0.0080817287 -0.013841676 0.039344352 -380.19914 0 602898 -380.19914 -380.19914 0.00014422825 -0.0035678658 0.0029663413 0.0010342092 -380.19914 0 Loop time of 1.34814 on 1 procs for 440 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 = -380.198176419 -380.199138806 -380.199138806 Force two-norm initial, final = 0.526291 4.16335e-06 Force max component initial, final = 0.430894 3.11746e-06 Final line search alpha, max atom move = 1 3.11746e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1764 | 1.1764 | 1.1764 | 0.0 | 87.26 Neigh | 0.061608 | 0.061608 | 0.061608 | 0.0 | 4.57 Comm | 0.021544 | 0.021544 | 0.021544 | 0.0 | 1.60 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.04 Other | | 0.088 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 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 : 602898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602898 -380.1467 -380.1467 4.7456832 -372.03027 84.921427 301.34589 -380.1467 0 602900 -380.14677 -380.14677 52.728845 60.986246 30.200718 66.99957 -380.14677 0 603000 -380.1471 -380.1471 0.48644979 3.908582 0.90047007 -3.3497027 -380.1471 0 603100 -380.14711 -380.14711 -0.73846879 -0.28390173 -1.2464056 -0.6850991 -380.14711 0 603200 -380.14711 -380.14711 0.0081533705 -0.0073908722 0.046636015 -0.014785031 -380.14711 0 603250 -380.14711 -380.14711 5.8537176e-05 -0.00032582115 -0.00052461755 0.0010260502 -380.14711 0 Loop time of 0.803624 on 1 procs for 352 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 = -380.146697493 -380.14710542 -380.14710542 Force two-norm initial, final = 0.429454 2.1126e-06 Force max component initial, final = 0.325002 8.96209e-07 Final line search alpha, max atom move = 1 8.96209e-07 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68686 | 0.68686 | 0.68686 | 0.0 | 85.47 Neigh | 0.052985 | 0.052985 | 0.052985 | 0.0 | 6.59 Comm | 0.016196 | 0.016196 | 0.016196 | 0.0 | 2.02 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.05 Other | | 0.04708 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 603250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603250 -380.11297 -380.11297 -36.123388 -261.14981 28.895521 123.88412 -380.11297 0 603300 -380.11307 -380.11307 -0.76890374 -1.4711051 -1.267569 0.43196286 -380.11307 0 603400 -380.11307 -380.11307 -0.2902963 -0.3666344 -0.24528538 -0.25896911 -380.11307 0 603500 -380.11307 -380.11307 -0.36305339 -0.10720695 -0.7645959 -0.21735731 -380.11307 0 603600 -380.11307 -380.11307 -0.49620357 -0.88994238 -0.29925775 -0.29941059 -380.11307 0 603700 -380.11307 -380.11307 0.18737438 0.30383083 0.094719872 0.16357243 -380.11307 0 603800 -380.11307 -380.11307 0.023558797 0.0072210939 0.035678884 0.027776415 -380.11307 0 603900 -380.11307 -380.11307 0.001712527 0.0025105455 0.0010675372 0.0015594983 -380.11307 0 603981 -380.11307 -380.11307 -4.5547984e-05 1.5231652e-05 -2.0936719e-05 -0.00013093889 -380.11307 0 Loop time of 2.02544 on 1 procs for 731 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 = -380.112974581 -380.113071153 -380.113071153 Force two-norm initial, final = 0.25549 2.88106e-07 Force max component initial, final = 0.22814 1.14376e-07 Final line search alpha, max atom move = 1 1.14376e-07 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8109 | 1.8109 | 1.8109 | 0.0 | 89.41 Neigh | 0.0063369 | 0.0063369 | 0.0063369 | 0.0 | 0.31 Comm | 0.043213 | 0.043213 | 0.043213 | 0.0 | 2.13 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.04 Other | | 0.1639 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 603981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603981 -380.10143 -380.10143 -40.439143 -66.895156 -24.223518 -30.198754 -380.10143 0 604000 -380.10144 -380.10144 -1.1788999 -8.7575607 8.3393113 -3.1184504 -380.10144 0 604100 -380.10145 -380.10145 -1.035468 -1.8616764 2.7432262 -3.9879537 -380.10145 0 604200 -380.10145 -380.10145 -0.45716131 -1.2228421 -0.38304834 0.2344065 -380.10145 0 604300 -380.10145 -380.10145 1.0388711 1.3379384 0.83347331 0.94520146 -380.10145 0 604400 -380.10145 -380.10145 0.015962542 0.0089211921 0.039833232 -0.00086679907 -380.10145 0 604500 -380.10145 -380.10145 -0.0030781076 -0.002396472 -0.0034754586 -0.0033623923 -380.10145 0 604600 -380.10145 -380.10145 0.00010072713 5.7407409e-05 7.6755498e-05 0.0001680185 -380.10145 0 604700 -380.10145 -380.10145 1.1553239e-06 -1.6417252e-06 -4.3162552e-06 9.4239521e-06 -380.10145 0 604800 -380.10145 -380.10145 2.12075e-09 8.6757582e-09 2.2361254e-09 -4.5496336e-09 -380.10145 0 604808 -380.10145 -380.10145 9.2821949e-09 1.9270567e-08 2.1095775e-09 6.4664405e-09 -380.10145 0 Loop time of 2.50204 on 1 procs for 827 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 = -380.101432955 -380.101447653 -380.101447653 Force two-norm initial, final = 0.0684321 1.97603e-11 Force max component initial, final = 0.0584383 1.68345e-11 Final line search alpha, max atom move = 1 1.68345e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2605 | 2.2605 | 2.2605 | 0.0 | 90.35 Neigh | 0.0057378 | 0.0057378 | 0.0057378 | 0.0 | 0.23 Comm | 0.065932 | 0.065932 | 0.065932 | 0.0 | 2.64 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.0011179 | 0.0011179 | 0.0011179 | 0.0 | 0.04 Other | | 0.1685 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 604808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604808 -380.11341 -380.11341 -39.201951 129.11722 -75.094282 -171.62879 -380.11341 0 604900 -380.11356 -380.11356 -0.2055203 -0.55100097 -0.19267497 0.12711504 -380.11356 0 605000 -380.11356 -380.11356 0.13893112 -0.017579944 0.44024914 -0.0058758284 -380.11356 0 605100 -380.11356 -380.11356 0.062274961 0.14341277 0.08853066 -0.045118546 -380.11356 0 605200 -380.11356 -380.11356 -0.073485694 -0.091109428 -0.099922789 -0.029424865 -380.11356 0 605300 -380.11356 -380.11356 -0.011191487 0.0072797376 -0.013972908 -0.026881289 -380.11356 0 605400 -380.11356 -380.11356 -0.00010254396 -0.00013502209 -6.5513233e-05 -0.00010709656 -380.11356 0 605494 -380.11356 -380.11356 -2.2994499e-07 -3.0131969e-06 1.6140293e-06 7.0933257e-07 -380.11356 0 Loop time of 1.96647 on 1 procs for 686 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 = -380.113411374 -380.113557119 -380.113557119 Force two-norm initial, final = 0.202214 3.4674e-09 Force max component initial, final = 0.149927 2.63187e-09 Final line search alpha, max atom move = 1 2.63187e-09 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7729 | 1.7729 | 1.7729 | 0.0 | 90.16 Neigh | 0.050319 | 0.050319 | 0.050319 | 0.0 | 2.56 Comm | 0.031055 | 0.031055 | 0.031055 | 0.0 | 1.58 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.05 Other | | 0.1111 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 605494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605494 -380.14704 -380.14704 -65.733563 239.65613 -123.59472 -313.26209 -380.14704 0 605500 -380.14736 -380.14736 -21.873542 -0.026430182 -100.86149 35.267299 -380.14736 0 605600 -380.14753 -380.14753 -3.2828681 -4.5275927 -1.6667799 -3.6542316 -380.14753 0 605700 -380.14753 -380.14753 2.0805917 0.72076226 4.7648481 0.75616467 -380.14753 0 605800 -380.14753 -380.14753 0.00087280991 0.28496595 -0.17883056 -0.10351696 -380.14753 0 605900 -380.14753 -380.14753 0.19287621 0.46259877 -0.039746994 0.15577686 -380.14753 0 606000 -380.14753 -380.14753 0.023558658 0.017837166 0.0098027369 0.043036071 -380.14753 0 606100 -380.14753 -380.14753 0.00027897237 0.00036488053 0.00046511642 6.920164e-06 -380.14753 0 606200 -380.14753 -380.14753 -0.00010541775 -0.00010195258 -0.00010683522 -0.00010746546 -380.14753 0 606300 -380.14753 -380.14753 -3.0031456e-07 -2.9228921e-07 -4.9849172e-07 -1.1016274e-07 -380.14753 0 606366 -380.14753 -380.14753 -5.7798437e-11 -5.8237106e-09 -2.639306e-09 8.2896213e-09 -380.14753 0 Loop time of 1.94719 on 1 procs for 872 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 = -380.147036205 -380.147527494 -380.147527494 Force two-norm initial, final = 0.36744 9.38743e-12 Force max component initial, final = 0.27364 7.24183e-12 Final line search alpha, max atom move = 1 7.24183e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7385 | 1.7385 | 1.7385 | 0.0 | 89.28 Neigh | 0.031693 | 0.031693 | 0.031693 | 0.0 | 1.63 Comm | 0.037436 | 0.037436 | 0.037436 | 0.0 | 1.92 Output | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.02 Modify | 0.016125 | 0.016125 | 0.016125 | 0.0 | 0.83 Other | | 0.1231 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 606366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606366 -380.19956 -380.19956 -149.7286 177.38979 -165.59678 -460.97883 -380.19956 0 606400 -380.20052 -380.20052 9.3614599 32.363156 6.3794605 -10.658237 -380.20052 0 606500 -380.20061 -380.20061 -3.6911888 0.46084002 -12.065495 0.53108867 -380.20061 0 606600 -380.20062 -380.20062 0.50686179 0.90277561 -0.19432644 0.8121362 -380.20062 0 606700 -380.20062 -380.20062 -0.18652132 -0.83528308 0.13113974 0.14457938 -380.20062 0 606800 -380.20062 -380.20062 -0.0065843445 -0.0052455465 -0.0077731085 -0.0067343785 -380.20062 0 606900 -380.20062 -380.20062 -0.0011415454 0.0032875313 -0.0029645952 -0.0037475722 -380.20062 0 607000 -380.20062 -380.20062 -9.4803116e-06 -8.8459321e-06 -2.3449648e-05 3.8546456e-06 -380.20062 0 607100 -380.20062 -380.20062 3.0150774e-06 6.6812533e-06 7.9460076e-06 -5.5820289e-06 -380.20062 0 607137 -380.20062 -380.20062 3.3133846e-08 2.9684774e-08 3.133477e-08 3.8381993e-08 -380.20062 0 Loop time of 1.73069 on 1 procs for 771 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 = -380.199557393 -380.200616212 -380.200616212 Force two-norm initial, final = 0.466242 6.49756e-11 Force max component initial, final = 0.402641 3.35279e-11 Final line search alpha, max atom move = 1 3.35279e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4869 | 1.4869 | 1.4869 | 0.0 | 85.92 Neigh | 0.066033 | 0.066033 | 0.066033 | 0.0 | 3.82 Comm | 0.050227 | 0.050227 | 0.050227 | 0.0 | 2.90 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.01 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.05 Other | | 0.1263 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607137 -380.26745 -380.26745 -180.07848 173.92824 -192.61542 -521.54827 -380.26745 0 607200 -380.2687 -380.2687 4.1278373 24.848866 -2.2040395 -10.261315 -380.2687 0 607300 -380.26875 -380.26875 -0.0031324993 0.49850124 -0.17725909 -0.33063965 -380.26875 0 607400 -380.26875 -380.26875 0.027875907 0.061655161 -0.012878606 0.034851165 -380.26875 0 607500 -380.26875 -380.26875 -0.00022359045 -0.0018653185 -0.0029542716 0.0041488187 -380.26875 0 607600 -380.26875 -380.26875 -4.9576838e-06 -4.8392267e-06 -4.8785783e-06 -5.1552464e-06 -380.26875 0 607700 -380.26875 -380.26875 -2.0334982e-08 -2.5423952e-08 -1.7882162e-08 -1.7698831e-08 -380.26875 0 607800 -380.26875 -380.26875 -2.8492096e-09 -4.9872114e-09 -1.1578565e-09 -2.4025607e-09 -380.26875 0 607806 -380.26875 -380.26875 8.4167289e-10 9.9793519e-10 1.88202e-09 -3.5493655e-10 -380.26875 0 Loop time of 2.05739 on 1 procs for 669 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 = -380.267454236 -380.268753194 -380.268753194 Force two-norm initial, final = 0.521368 2.43166e-12 Force max component initial, final = 0.455475 1.64338e-12 Final line search alpha, max atom move = 1 1.64338e-12 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7521 | 1.7521 | 1.7521 | 0.0 | 85.16 Neigh | 0.12009 | 0.12009 | 0.12009 | 0.0 | 5.84 Comm | 0.033047 | 0.033047 | 0.033047 | 0.0 | 1.61 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.04 Other | | 0.1511 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 Neighbor list builds = 78 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607806 -380.3417 -380.3417 -122.38213 281.9937 -214.84068 -434.29942 -380.3417 0 607900 -380.34255 -380.34255 -7.4603716 -12.778081 -18.739662 9.1366285 -380.34255 0 608000 -380.34256 -380.34256 -0.91601173 -0.70862156 0.35381001 -2.3932236 -380.34256 0 608100 -380.34256 -380.34256 0.065085089 0.39054659 0.14004545 -0.33533678 -380.34256 0 608200 -380.34256 -380.34256 0.043059898 0.12338971 0.15954825 -0.15375827 -380.34256 0 608300 -380.34256 -380.34256 0.00016083195 -0.0022078078 0.00033903759 0.0023512661 -380.34256 0 608326 -380.34256 -380.34256 0.00040522899 0.00047053748 0.00045328518 0.0002918643 -380.34256 0 Loop time of 1.2987 on 1 procs for 520 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.341704189 -380.34256143 -380.34256143 Force two-norm initial, final = 0.498148 6.43919e-07 Force max component initial, final = 0.379213 4.1071e-07 Final line search alpha, max atom move = 1 4.1071e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.137 | 1.137 | 1.137 | 0.0 | 87.55 Neigh | 0.051177 | 0.051177 | 0.051177 | 0.0 | 3.94 Comm | 0.040427 | 0.040427 | 0.040427 | 0.0 | 3.11 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.05 Other | | 0.06926 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5946 ave 5946 max 5946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 68 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608326 -380.4106 -380.4106 -39.683741 367.36808 -241.61145 -244.80786 -380.4106 0 608400 -380.41089 -380.41089 -1.8970287 -4.7420383 -1.6130245 0.66397669 -380.41089 0 608500 -380.41089 -380.41089 0.23608797 0.22432762 0.98474283 -0.50080653 -380.41089 0 608600 -380.41089 -380.41089 0.023556315 0.019793529 0.01070008 0.040175338 -380.41089 0 608700 -380.41089 -380.41089 0.0018892943 0.0054146073 0.0066619699 -0.0064086942 -380.41089 0 608800 -380.41089 -380.41089 1.407893e-05 2.2227807e-05 5.4006558e-06 1.4608327e-05 -380.41089 0 608900 -380.41089 -380.41089 2.2318334e-09 2.9814867e-09 -3.4780151e-08 3.8494164e-08 -380.41089 0 608970 -380.41089 -380.41089 2.8317167e-09 -1.0382459e-08 -2.3700739e-09 2.1247683e-08 -380.41089 0 Loop time of 1.49916 on 1 procs for 644 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 = -380.410599359 -380.410892894 -380.410892894 Force two-norm initial, final = 0.441958 2.14152e-11 Force max component initial, final = 0.320734 1.85522e-11 Final line search alpha, max atom move = 1 1.85522e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3387 | 1.3387 | 1.3387 | 0.0 | 89.30 Neigh | 0.02367 | 0.02367 | 0.02367 | 0.0 | 1.58 Comm | 0.029233 | 0.029233 | 0.029233 | 0.0 | 1.95 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.05 Other | | 0.1066 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 608970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608970 -380.46424 -380.46424 64.589463 490.09757 -247.11387 -49.215317 -380.46424 0 609000 -380.46435 -380.46435 4.2792718 5.286462 1.2871072 6.2642461 -380.46435 0 609100 -380.46436 -380.46436 -0.81110217 -0.60914665 0.73788147 -2.5620413 -380.46436 0 609200 -380.46436 -380.46436 0.046012767 0.016564229 -0.0046725468 0.12614662 -380.46436 0 609300 -380.46436 -380.46436 0.011488119 0.018144114 0.0051165973 0.011203647 -380.46436 0 609400 -380.46436 -380.46436 -1.4102341e-07 1.7037071e-06 1.394411e-06 -3.5211883e-06 -380.46436 0 609500 -380.46436 -380.46436 7.6599396e-08 8.1617822e-08 1.8198838e-08 1.2998153e-07 -380.46436 0 609549 -380.46436 -380.46436 -6.9771725e-10 4.4549887e-10 -5.8592887e-09 3.320638e-09 -380.46436 0 Loop time of 1.49654 on 1 procs for 579 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 = -380.464240042 -380.464357312 -380.464357312 Force two-norm initial, final = 0.481281 6.06624e-12 Force max component initial, final = 0.427868 5.11676e-12 Final line search alpha, max atom move = 1 5.11676e-12 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3186 | 1.3186 | 1.3186 | 0.0 | 88.11 Neigh | 0.039595 | 0.039595 | 0.039595 | 0.0 | 2.65 Comm | 0.039376 | 0.039376 | 0.039376 | 0.0 | 2.63 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.05 Other | | 0.09817 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 609549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609549 -380.49707 -380.49707 139.77471 571.52296 -248.40211 96.20328 -380.49707 0 609600 -380.49725 -380.49725 -3.5273348 1.2090223 -4.7346792 -7.0563474 -380.49725 0 609700 -380.49726 -380.49726 -1.3465505 -0.39833493 -0.35703016 -3.2842865 -380.49726 0 609800 -380.49726 -380.49726 0.66672502 0.012753653 0.34227089 1.6451505 -380.49726 0 609900 -380.49726 -380.49726 -0.28431166 -0.21253698 -0.25208162 -0.38831639 -380.49726 0 610000 -380.49726 -380.49726 0.0097218512 0.015812463 -0.018661336 0.032014427 -380.49726 0 610100 -380.49726 -380.49726 0.0015442891 -0.0028839354 -0.0043092435 0.011826046 -380.49726 0 610200 -380.49726 -380.49726 0.0013438073 0.0012524808 0.0011094497 0.0016694913 -380.49726 0 610300 -380.49726 -380.49726 0.00032387722 0.00032150411 0.00032589857 0.00032422898 -380.49726 0 610400 -380.49726 -380.49726 -7.1008896e-08 -1.2064704e-07 -1.072465e-07 1.4866855e-08 -380.49726 0 610423 -380.49726 -380.49726 1.3139645e-09 3.7385144e-08 1.139068e-08 -4.483393e-08 -380.49726 0 Loop time of 2.29581 on 1 procs for 874 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.497071564 -380.497256661 -380.497256661 Force two-norm initial, final = 0.551333 5.23695e-11 Force max component initial, final = 0.498974 3.91463e-11 Final line search alpha, max atom move = 1 3.91463e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0428 | 2.0428 | 2.0428 | 0.0 | 88.98 Neigh | 0.015546 | 0.015546 | 0.015546 | 0.0 | 0.68 Comm | 0.0367 | 0.0367 | 0.0367 | 0.0 | 1.60 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0010741 | 0.0010741 | 0.0010741 | 0.0 | 0.05 Other | | 0.1995 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 610423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610423 -380.5069 -380.5069 154.42335 545.08338 -274.2211 192.40778 -380.5069 0 610500 -380.50717 -380.50717 -16.60404 -28.891954 -11.92187 -8.9982967 -380.50717 0 610600 -380.50718 -380.50718 -1.4156646 -0.026558639 -1.5810004 -2.6394347 -380.50718 0 610700 -380.50718 -380.50718 0.90292543 0.062251581 0.80912406 1.8374007 -380.50718 0 610800 -380.50718 -380.50718 0.0011546792 0.049739285 -0.045821099 -0.00045414771 -380.50718 0 610802 -380.50718 -380.50718 0.0018108866 0.00060059394 0.00024589654 0.0045861694 -380.50718 0 Loop time of 0.97011 on 1 procs for 379 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 = -380.506902136 -380.507177271 -380.507177271 Force two-norm initial, final = 0.560141 3.05942e-05 Force max component initial, final = 0.475938 7.41367e-06 Final line search alpha, max atom move = 1 7.41367e-06 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78813 | 0.78813 | 0.78813 | 0.0 | 81.24 Neigh | 0.08771 | 0.08771 | 0.08771 | 0.0 | 9.04 Comm | 0.034116 | 0.034116 | 0.034116 | 0.0 | 3.52 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.05 Other | | 0.0596 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 610802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610802 -380.49272 -380.49272 108.16851 408.88407 -324.60366 240.22513 -380.49272 0 610900 -380.49303 -380.49303 1.0563893 6.2443591 1.9306621 -5.0058532 -380.49303 0 611000 -380.49303 -380.49303 0.60816883 0.61137026 0.43400202 0.77913423 -380.49303 0 611100 -380.49303 -380.49303 -0.014078883 -0.0092470855 -0.017995792 -0.014993773 -380.49303 0 611193 -380.49303 -380.49303 -0.00089765344 -0.00085807422 -0.00094969084 -0.00088519526 -380.49303 0 Loop time of 0.882816 on 1 procs for 391 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 = -380.492721838 -380.493034816 -380.493034816 Force two-norm initial, final = 0.503742 1.48156e-06 Force max component initial, final = 0.357058 8.29634e-07 Final line search alpha, max atom move = 1 8.29634e-07 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77684 | 0.77684 | 0.77684 | 0.0 | 88.00 Neigh | 0.030787 | 0.030787 | 0.030787 | 0.0 | 3.49 Comm | 0.016638 | 0.016638 | 0.016638 | 0.0 | 1.88 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.05 Other | | 0.05807 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 40 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611193 -380.45458 -380.45458 69.238164 250.78223 -326.55774 283.49001 -380.45458 0 611200 -380.45483 -380.45483 141.84712 195.84337 160.2594 69.438602 -380.45483 0 611300 -380.45494 -380.45494 6.3152921 7.2249741 4.4098683 7.3110338 -380.45494 0 611400 -380.45495 -380.45495 -0.093493691 -0.42815885 -0.25154516 0.39922294 -380.45495 0 611500 -380.45495 -380.45495 0.062278075 0.2225331 0.31052842 -0.34622729 -380.45495 0 611600 -380.45495 -380.45495 0.038828758 0.036617452 0.048652399 0.031216423 -380.45495 0 611603 -380.45495 -380.45495 -0.012729887 -0.0067093263 -0.019173117 -0.012307218 -380.45495 0 Loop time of 1.11796 on 1 procs for 410 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 = -380.454580285 -380.454946883 -380.454946883 Force two-norm initial, final = 0.439359 2.17965e-05 Force max component initial, final = 0.285194 1.67501e-05 Final line search alpha, max atom move = 1 1.67501e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96796 | 0.96796 | 0.96796 | 0.0 | 86.58 Neigh | 0.082714 | 0.082714 | 0.082714 | 0.0 | 7.40 Comm | 0.017597 | 0.017597 | 0.017597 | 0.0 | 1.57 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.04 Other | | 0.04912 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 611603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611603 -380.39408 -380.39408 52.559897 109.62274 -279.77124 327.82819 -380.39408 0 611700 -380.39452 -380.39452 1.2281578 0.74532471 6.1563863 -3.2172377 -380.39452 0 611800 -380.39452 -380.39452 -0.098900408 -0.023547856 -0.16882122 -0.10433215 -380.39452 0 611900 -380.39452 -380.39452 -0.18728714 0.033358759 -0.41841969 -0.1768005 -380.39452 0 612000 -380.39452 -380.39452 0.002262272 -0.0070237658 0.0068721766 0.0069384051 -380.39452 0 612100 -380.39452 -380.39452 0.00040324146 0.00061605044 0.00032622273 0.0002674512 -380.39452 0 612200 -380.39452 -380.39452 2.6054261e-06 7.7321202e-06 -1.0965964e-06 1.1807545e-06 -380.39452 0 612300 -380.39452 -380.39452 4.0220254e-08 5.7331909e-08 1.8274455e-08 4.5054397e-08 -380.39452 0 612400 -380.39452 -380.39452 1.0629334e-08 5.197274e-09 1.4517314e-08 1.2173413e-08 -380.39452 0 612431 -380.39452 -380.39452 -4.7856634e-10 -3.1197932e-09 9.9464293e-11 1.5846299e-09 -380.39452 0 Loop time of 2.58065 on 1 procs for 828 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 = -380.394081373 -380.394518704 -380.394518704 Force two-norm initial, final = 0.392694 4.41773e-12 Force max component initial, final = 0.286325 2.72483e-12 Final line search alpha, max atom move = 1 2.72483e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3528 | 2.3528 | 2.3528 | 0.0 | 91.17 Neigh | 0.0328 | 0.0328 | 0.0328 | 0.0 | 1.27 Comm | 0.055115 | 0.055115 | 0.055115 | 0.0 | 2.14 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.0010424 | 0.0010424 | 0.0010424 | 0.0 | 0.04 Other | | 0.1387 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 612431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612431 -380.31361 -380.31361 35.584791 -30.05408 -214.77399 351.58244 -380.31361 0 612500 -380.31408 -380.31408 0.48880018 2.0269862 14.063072 -14.623658 -380.31408 0 612600 -380.31409 -380.31409 1.7269359 0.31906724 2.892393 1.9693473 -380.31409 0 612700 -380.31409 -380.31409 -0.75937847 -0.45436992 -2.0767649 0.25299938 -380.31409 0 612800 -380.31409 -380.31409 -0.48189896 -0.50998945 -0.25123011 -0.68447732 -380.31409 0 612900 -380.31409 -380.31409 -0.2006141 -0.38707323 -0.16680319 -0.047965886 -380.31409 0 613000 -380.31409 -380.31409 -0.00037897785 -0.00052833642 0.00010206118 -0.00071065831 -380.31409 0 613100 -380.31409 -380.31409 -0.00018519484 -0.00010042787 -0.00053594882 8.0792152e-05 -380.31409 0 613200 -380.31409 -380.31409 -7.9233659e-08 -6.6833274e-08 -9.4603808e-08 -7.6263893e-08 -380.31409 0 613298 -380.31409 -380.31409 -1.2202069e-09 -7.5604029e-09 1.2392702e-08 -8.4929197e-09 -380.31409 0 Loop time of 2.30039 on 1 procs for 867 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.313611038 -380.31409303 -380.31409303 Force two-norm initial, final = 0.366641 1.50489e-11 Force max component initial, final = 0.307092 1.08264e-11 Final line search alpha, max atom move = 1 1.08264e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0161 | 2.0161 | 2.0161 | 0.0 | 87.64 Neigh | 0.085815 | 0.085815 | 0.085815 | 0.0 | 3.73 Comm | 0.062127 | 0.062127 | 0.062127 | 0.0 | 2.70 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.05 Other | | 0.1351 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 Neighbor list builds = 59 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613298 -380.21554 -380.21554 18.272807 -161.95996 -151.51067 368.28905 -380.21554 0 613300 -380.2156 -380.2156 74.987339 91.582635 92.337564 41.041819 -380.2156 0 613400 -380.21611 -380.21611 7.8934245 8.9266255 2.0758402 12.677808 -380.21611 0 613500 -380.21611 -380.21611 0.24219303 0.57485196 0.41721334 -0.26548621 -380.21611 0 613600 -380.21611 -380.21611 -0.29152784 -0.40256807 -0.55523028 0.08321483 -380.21611 0 613700 -380.21611 -380.21611 0.00055054451 -0.0028139461 0.0049521581 -0.00048657847 -380.21611 0 613800 -380.21611 -380.21611 8.1135661e-06 0.00012670255 -0.00017697288 7.4611035e-05 -380.21611 0 613900 -380.21611 -380.21611 4.698147e-06 7.0833301e-06 9.2001723e-06 -2.1890614e-06 -380.21611 0 614000 -380.21611 -380.21611 -1.1077071e-08 7.2485337e-09 5.2135309e-09 -4.5693277e-08 -380.21611 0 614023 -380.21611 -380.21611 5.1677577e-08 1.572315e-07 -1.9774086e-08 1.7575318e-08 -380.21611 0 Loop time of 1.54276 on 1 procs for 725 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 = -380.215544658 -380.216113075 -380.216113075 Force two-norm initial, final = 0.383034 1.42311e-10 Force max component initial, final = 0.321702 1.37364e-10 Final line search alpha, max atom move = 1 1.37364e-10 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3779 | 1.3779 | 1.3779 | 0.0 | 89.32 Neigh | 0.027848 | 0.027848 | 0.027848 | 0.0 | 1.81 Comm | 0.04828 | 0.04828 | 0.04828 | 0.0 | 3.13 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.05 Other | | 0.08771 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 41 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 : 614023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614023 -380.10222 -380.10222 6.2187604 -283.70718 -103.9376 406.30106 -380.10222 0 614100 -380.10306 -380.10306 20.301245 34.892057 5.5048786 20.506801 -380.10306 0 614200 -380.10307 -380.10307 1.9480708 1.2346167 1.4637531 3.1458426 -380.10307 0 614300 -380.10307 -380.10307 0.085701411 -0.045478718 0.23160617 0.070976778 -380.10307 0 614400 -380.10307 -380.10307 0.0048975134 0.0094330894 0.0016515435 0.0036079074 -380.10307 0 614417 -380.10307 -380.10307 0.00026489614 0.0017846377 -0.00061479389 -0.00037515539 -380.10307 0 Loop time of 0.930744 on 1 procs for 394 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 = -380.102223479 -380.103065614 -380.103065614 Force two-norm initial, final = 0.452661 2.95512e-06 Force max component initial, final = 0.354918 1.55931e-06 Final line search alpha, max atom move = 1 1.55931e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80656 | 0.80656 | 0.80656 | 0.0 | 86.66 Neigh | 0.039301 | 0.039301 | 0.039301 | 0.0 | 4.22 Comm | 0.018033 | 0.018033 | 0.018033 | 0.0 | 1.94 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.05 Other | | 0.06631 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 614417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614417 -379.97653 -379.97653 -13.361021 -418.85165 -79.945917 458.7145 -379.97653 0 614500 -379.97787 -379.97787 5.8395626 -0.34941525 5.4776417 12.390461 -379.97787 0 614600 -379.97788 -379.97788 1.6274911 0.612546 3.669396 0.6005314 -379.97788 0 614700 -379.97788 -379.97788 0.77272267 1.9526522 -0.0028755568 0.36839136 -379.97788 0 614800 -379.97788 -379.97788 -0.25415004 -0.22268762 -0.027818782 -0.51194373 -379.97788 0 614900 -379.97788 -379.97788 0.27883497 0.22347807 0.22402778 0.38899905 -379.97788 0 615000 -379.97788 -379.97788 -0.12038466 -0.083500815 -0.10063807 -0.1770151 -379.97788 0 615100 -379.97788 -379.97788 0.068555856 -0.034553559 0.039933003 0.20028812 -379.97788 0 615200 -379.97788 -379.97788 -0.0023743985 -0.00046832256 -0.0037194071 -0.0029354658 -379.97788 0 615300 -379.97788 -379.97788 -0.00087747729 -0.00041271266 -0.0013214012 -0.00089831804 -379.97788 0 615311 -379.97788 -379.97788 2.7338506e-05 0.00014032641 0.00022769322 -0.00028600412 -379.97788 0 Loop time of 1.95907 on 1 procs for 894 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 = -379.976527992 -379.977880601 -379.977880601 Force two-norm initial, final = 0.560969 3.43922e-07 Force max component initial, final = 0.400716 2.49784e-07 Final line search alpha, max atom move = 1 2.49784e-07 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7376 | 1.7376 | 1.7376 | 0.0 | 88.70 Neigh | 0.039497 | 0.039497 | 0.039497 | 0.0 | 2.02 Comm | 0.048233 | 0.048233 | 0.048233 | 0.0 | 2.46 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.05 Other | | 0.1325 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 615311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615311 -379.92959 -379.92959 -16.087359 6.4076282 -199.25846 144.58875 -379.92959 0 615400 -379.92975 -379.92975 1.1019423 0.53066948 -2.4798171 5.2549744 -379.92975 0 615500 -379.92975 -379.92975 -3.1948045 -3.5430146 -3.7695922 -2.2718068 -379.92975 0 615600 -379.92975 -379.92975 0.67690963 1.2180027 1.0032609 -0.19053474 -379.92975 0 615700 -379.92975 -379.92975 -0.39220769 -0.69015537 -0.56911611 0.0826484 -379.92975 0 615800 -379.92975 -379.92975 -9.0133436e-05 0.00019758538 -0.00030065022 -0.00016733547 -379.92975 0 615900 -379.92975 -379.92975 -8.1308829e-05 -0.00020459609 5.3672022e-06 -4.4697601e-05 -379.92975 0 615907 -379.92975 -379.92975 0.00078887119 0.00094579341 0.0010324766 0.00038834355 -379.92975 0 Loop time of 1.59261 on 1 procs for 596 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 = -379.929593247 -379.929753955 -379.929753955 Force two-norm initial, final = 0.219178 1.2739e-06 Force max component initial, final = 0.174071 9.02072e-07 Final line search alpha, max atom move = 1 9.02072e-07 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3767 | 1.3767 | 1.3767 | 0.0 | 86.44 Neigh | 0.015514 | 0.015514 | 0.015514 | 0.0 | 0.97 Comm | 0.040277 | 0.040277 | 0.040277 | 0.0 | 2.53 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.04 Other | | 0.1593 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5916 ave 5916 max 5916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 615907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615907 -379.78602 -379.78602 15.24925 -435.9856 -63.366759 545.1001 -379.78602 0 616000 -379.78846 -379.78846 -9.409144 -13.447846 -18.782979 4.0033929 -379.78846 0 616100 -379.78847 -379.78847 3.535476 5.1073437 3.6317117 1.8673725 -379.78847 0 616200 -379.78848 -379.78848 -0.47705393 -2.0179976 0.042585037 0.54425076 -379.78848 0 616300 -379.78848 -379.78848 0.055393568 0.7922098 -0.56997326 -0.056055838 -379.78848 0 616400 -379.78848 -379.78848 0.00028298593 0.0010315287 -0.00017923472 -3.3361749e-06 -379.78848 0 616500 -379.78848 -379.78848 -1.4641175e-05 8.4661766e-05 -4.2054887e-05 -8.6530405e-05 -379.78848 0 616600 -379.78848 -379.78848 -2.1224619e-07 3.6728986e-06 -1.2514744e-06 -3.0581628e-06 -379.78848 0 616700 -379.78848 -379.78848 -9.6056318e-08 -1.2905903e-07 -7.3275009e-08 -8.5834914e-08 -379.78848 0 616730 -379.78848 -379.78848 -8.9697341e-09 -1.241714e-08 -6.6496788e-09 -7.8423831e-09 -379.78848 0 Loop time of 1.98498 on 1 procs for 823 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 = -379.786017832 -379.788475849 -379.788475849 Force two-norm initial, final = 0.634132 1.66395e-11 Force max component initial, final = 0.476201 1.08523e-11 Final line search alpha, max atom move = 1 1.08523e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7273 | 1.7273 | 1.7273 | 0.0 | 87.02 Neigh | 0.0488 | 0.0488 | 0.0488 | 0.0 | 2.46 Comm | 0.053728 | 0.053728 | 0.053728 | 0.0 | 2.71 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.0010352 | 0.0010352 | 0.0010352 | 0.0 | 0.05 Other | | 0.1539 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 616730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616730 -379.64783 -379.64783 85.057995 -331.40197 14.755282 571.82068 -379.64783 0 616800 -379.6508 -379.6508 -3.9132301 -5.2783408 3.8742598 -10.335609 -379.6508 0 616900 -379.65082 -379.65082 6.7282692 13.159448 5.1995435 1.8258158 -379.65082 0 617000 -379.65083 -379.65083 1.0149192 -3.4519684 3.8857646 2.6109614 -379.65083 0 617100 -379.65084 -379.65084 0.3812205 -0.19450702 1.2439834 0.094185185 -379.65084 0 617200 -379.65084 -379.65084 -0.029458589 -0.023109237 -0.045717785 -0.019548746 -379.65084 0 617300 -379.65084 -379.65084 -0.0014140764 0.019664326 0.0013338901 -0.025240446 -379.65084 0 617400 -379.65084 -379.65084 0.0035876209 0.006795547 0.0030042628 0.00096305301 -379.65084 0 617421 -379.65084 -379.65084 -0.0011463478 -0.00062357366 0.00022244471 -0.0030379143 -379.65084 0 Loop time of 1.9036 on 1 procs for 691 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 = -379.647834869 -379.650836582 -379.650836582 Force two-norm initial, final = 0.604602 4.65177e-06 Force max component initial, final = 0.499602 2.65387e-06 Final line search alpha, max atom move = 1 2.65387e-06 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5546 | 1.5546 | 1.5546 | 0.0 | 81.67 Neigh | 0.15885 | 0.15885 | 0.15885 | 0.0 | 8.34 Comm | 0.054692 | 0.054692 | 0.054692 | 0.0 | 2.87 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.04 Other | | 0.1345 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 617421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617421 -379.52272 -379.52272 160.92821 -202.20942 88.300128 596.69391 -379.52272 0 617500 -379.52605 -379.52605 -4.1297253 -8.2705606 10.577724 -14.696339 -379.52605 0 617600 -379.52608 -379.52608 0.4027874 0.22466846 -0.10887615 1.0925699 -379.52608 0 617700 -379.52608 -379.52608 0.10210319 0.128004 0.094032969 0.084272615 -379.52608 0 617800 -379.52608 -379.52608 0.022463726 0.025564556 0.047517939 -0.0056913168 -379.52608 0 617900 -379.52608 -379.52608 8.0085993e-07 -2.0766775e-06 -4.6245048e-06 9.1037622e-06 -379.52608 0 618000 -379.52608 -379.52608 8.1505555e-08 -4.2381505e-08 -2.4204423e-07 5.289424e-07 -379.52608 0 618044 -379.52608 -379.52608 -9.8099553e-09 -1.3161596e-08 -7.1038266e-09 -9.1644431e-09 -379.52608 0 Loop time of 1.74637 on 1 procs for 623 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.522724976 -379.526077368 -379.526077368 Force two-norm initial, final = 0.584453 1.87958e-11 Force max component initial, final = 0.521445 1.15074e-11 Final line search alpha, max atom move = 1 1.15074e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4747 | 1.4747 | 1.4747 | 0.0 | 84.44 Neigh | 0.087006 | 0.087006 | 0.087006 | 0.0 | 4.98 Comm | 0.055618 | 0.055618 | 0.055618 | 0.0 | 3.18 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.04 Other | | 0.1281 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 618044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618044 -379.41884 -379.41884 216.29784 -109.16534 147.10686 610.95201 -379.41884 0 618100 -379.42211 -379.42211 -47.986313 -57.541175 -52.521841 -33.895923 -379.42211 0 618200 -379.42219 -379.42219 5.7133891 2.8891718 6.3663556 7.8846397 -379.42219 0 618300 -379.4222 -379.4222 0.25217221 0.69236807 2.4321063 -2.3679577 -379.4222 0 618400 -379.4222 -379.4222 -0.0088974438 0.011105146 0.00020300274 -0.03800048 -379.4222 0 618500 -379.4222 -379.4222 0.00015278192 0.00032450814 0.00035174965 -0.00021791202 -379.4222 0 618600 -379.4222 -379.4222 -0.00010829216 -0.00010283757 -0.00012606804 -9.5970877e-05 -379.4222 0 618700 -379.4222 -379.4222 2.3933985e-07 5.6452104e-07 -3.4964799e-07 5.0314649e-07 -379.4222 0 618800 -379.4222 -379.4222 5.9516118e-09 8.4516962e-08 -1.8970776e-07 1.2304563e-07 -379.4222 0 618900 -379.4222 -379.4222 1.6580934e-08 8.9698105e-09 9.5783017e-09 3.1194689e-08 -379.4222 0 618922 -379.4222 -379.4222 -2.236827e-08 -2.4513223e-08 -1.0574088e-08 -3.2017498e-08 -379.4222 0 Loop time of 3.02289 on 1 procs for 878 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.41884002 -379.422196879 -379.422196879 Force two-norm initial, final = 0.582179 4.01423e-11 Force max component initial, final = 0.534075 2.79887e-11 Final line search alpha, max atom move = 1 2.79887e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6282 | 2.6282 | 2.6282 | 0.0 | 86.94 Neigh | 0.14774 | 0.14774 | 0.14774 | 0.0 | 4.89 Comm | 0.051012 | 0.051012 | 0.051012 | 0.0 | 1.69 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.0010967 | 0.0010967 | 0.0010967 | 0.0 | 0.04 Other | | 0.1946 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35871 ave 35871 max 35871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35871 Ave neighs/atom = 309.233 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 : 618922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618922 -379.34043 -379.34043 196.35184 -165.15133 182.98991 571.21694 -379.34043 0 619000 -379.34293 -379.34293 -88.738839 -82.090043 -56.426057 -127.70042 -379.34293 0 619100 -379.34306 -379.34306 -5.3466928 -9.229034 -17.828124 11.01708 -379.34306 0 619200 -379.34307 -379.34307 -7.1293082 -9.4643487 -7.1883446 -4.7352313 -379.34307 0 619300 -379.34307 -379.34307 0.96928722 0.15951324 0.53537735 2.2129711 -379.34307 0 619400 -379.34307 -379.34307 0.19167176 0.39871149 0.12841222 0.047891572 -379.34307 0 619500 -379.34307 -379.34307 0.020465549 -0.0026515925 0.056794238 0.0072540007 -379.34307 0 619600 -379.34307 -379.34307 0.00063405551 0.0003492704 0.00076756078 0.00078533534 -379.34307 0 619700 -379.34307 -379.34307 -1.9632932e-07 -2.2533985e-07 -4.3627289e-07 7.2624764e-08 -379.34307 0 619800 -379.34307 -379.34307 -3.1005479e-08 -6.4957201e-08 1.2688766e-07 -1.549469e-07 -379.34307 0 619885 -379.34307 -379.34307 -3.3464284e-09 -3.0642391e-09 1.1438488e-09 -8.1188949e-09 -379.34307 0 Loop time of 2.71498 on 1 procs for 963 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 = -379.340430233 -379.3430718 -379.3430718 Force two-norm initial, final = 0.56047 8.77848e-12 Force max component initial, final = 0.499542 7.09996e-12 Final line search alpha, max atom move = 1 7.09996e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2047 | 2.2047 | 2.2047 | 0.0 | 81.20 Neigh | 0.28575 | 0.28575 | 0.28575 | 0.0 | 10.52 Comm | 0.071993 | 0.071993 | 0.071993 | 0.0 | 2.65 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.0033438 | 0.0033438 | 0.0033438 | 0.0 | 0.12 Other | | 0.149 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 Neighbor list builds = 194 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619885 -379.28542 -379.28542 108.73715 -324.92629 186.45008 464.68766 -379.28542 0 619900 -379.28654 -379.28654 -131.55018 -91.443412 -315.64646 12.439339 -379.28654 0 620000 -379.28692 -379.28692 -4.7355573 -12.953364 -6.9588508 5.7055429 -379.28692 0 620100 -379.28693 -379.28693 -3.0015251 -1.5499658 -5.0928339 -2.3617755 -379.28693 0 620200 -379.28693 -379.28693 -1.5070665 -1.1541407 -2.2099201 -1.1571388 -379.28693 0 620300 -379.28693 -379.28693 0.089181347 0.23062503 -0.088560121 0.12547913 -379.28693 0 620400 -379.28693 -379.28693 -0.27692327 -0.69903597 -0.091820666 -0.039913162 -379.28693 0 620500 -379.28693 -379.28693 -0.066023365 -0.027057586 -0.1417361 -0.029276408 -379.28693 0 620600 -379.28693 -379.28693 0.00031959306 0.0043623813 -0.0024292236 -0.00097437852 -379.28693 0 620700 -379.28693 -379.28693 1.5176851e-05 -1.8965175e-06 0.00022186903 -0.00017444196 -379.28693 0 620800 -379.28693 -379.28693 8.5707729e-08 1.4784135e-07 8.6189161e-08 2.3092673e-08 -379.28693 0 620837 -379.28693 -379.28693 -1.4337329e-08 -1.0883837e-08 -1.2257674e-08 -1.9870475e-08 -379.28693 0 Loop time of 3.26492 on 1 procs for 952 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.285418189 -379.286933432 -379.286933432 Force two-norm initial, final = 0.529636 2.62491e-11 Force max component initial, final = 0.406539 1.73823e-11 Final line search alpha, max atom move = 1 1.73823e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8006 | 2.8006 | 2.8006 | 0.0 | 85.78 Neigh | 0.10925 | 0.10925 | 0.10925 | 0.0 | 3.35 Comm | 0.096326 | 0.096326 | 0.096326 | 0.0 | 2.95 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0012066 | 0.0012066 | 0.0012066 | 0.0 | 0.04 Other | | 0.2573 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 Neighbor list builds = 65 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 : 620837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620837 -379.2519 -379.2519 84.214098 -256.51468 147.30341 361.85356 -379.2519 0 620900 -379.25264 -379.25264 -9.1536981 -16.535581 -6.4376292 -4.4878842 -379.25264 0 621000 -379.25269 -379.25269 -0.11991438 -4.1508187 3.9374527 -0.14637711 -379.25269 0 621100 -379.2527 -379.2527 3.7377436 2.4377965 3.5248269 5.2506075 -379.2527 0 621200 -379.2527 -379.2527 -0.092904467 -0.38508996 0.34544663 -0.23907007 -379.2527 0 621300 -379.2527 -379.2527 -0.00893909 -0.011209382 -0.009428134 -0.0061797535 -379.2527 0 621400 -379.2527 -379.2527 -0.0010473578 0.0024216805 -0.0019553703 -0.0036083835 -379.2527 0 621500 -379.2527 -379.2527 8.8906168e-06 1.703124e-05 1.1686696e-05 -2.046086e-06 -379.2527 0 621600 -379.2527 -379.2527 1.9921671e-07 2.9528787e-07 1.2022784e-07 1.8213441e-07 -379.2527 0 621675 -379.2527 -379.2527 1.1275072e-09 1.8851801e-09 -1.2955373e-08 1.4452714e-08 -379.2527 0 Loop time of 2.01277 on 1 procs for 838 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.251903058 -379.252696821 -379.252696821 Force two-norm initial, final = 0.412811 2.42457e-11 Force max component initial, final = 0.316663 1.26467e-11 Final line search alpha, max atom move = 1 1.26467e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7843 | 1.7843 | 1.7843 | 0.0 | 88.65 Neigh | 0.040102 | 0.040102 | 0.040102 | 0.0 | 1.99 Comm | 0.068381 | 0.068381 | 0.068381 | 0.0 | 3.40 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.05 Other | | 0.1188 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 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 : 621675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621675 -379.2414 -379.2414 73.118015 -56.829365 54.81444 221.36897 -379.2414 0 621700 -379.24158 -379.24158 -1.2326522 20.030756 -1.8520936 -21.876619 -379.24158 0 621800 -379.24165 -379.24165 -7.9434335 -6.3535504 -12.058375 -5.4183748 -379.24165 0 621900 -379.24166 -379.24166 -0.8790206 -1.3595765 -0.53138834 -0.746097 -379.24166 0 622000 -379.24166 -379.24166 -0.093798727 -0.25678548 0.061088797 -0.085699499 -379.24166 0 622100 -379.24166 -379.24166 0.00016613143 0.0002604074 7.6181311e-05 0.00016180557 -379.24166 0 622200 -379.24166 -379.24166 4.9936563e-07 4.0687791e-07 6.7575724e-07 4.1546173e-07 -379.24166 0 622299 -379.24166 -379.24166 9.5456317e-09 -2.2808963e-08 2.889299e-08 2.2552868e-08 -379.24166 0 Loop time of 1.94865 on 1 procs for 624 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 = -379.24140488 -379.241657632 -379.241657632 Force two-norm initial, final = 0.207669 3.85078e-11 Force max component initial, final = 0.193766 2.52932e-11 Final line search alpha, max atom move = 1 2.52932e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7023 | 1.7023 | 1.7023 | 0.0 | 87.36 Neigh | 0.043361 | 0.043361 | 0.043361 | 0.0 | 2.23 Comm | 0.027235 | 0.027235 | 0.027235 | 0.0 | 1.40 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.04 Other | | 0.1749 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35798 ave 35798 max 35798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35798 Ave neighs/atom = 308.603 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 : 622299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622299 -379.25408 -379.25408 31.870073 141.74107 -65.431314 19.300461 -379.25408 0 622300 -379.25409 -379.25409 -57.920851 -42.226064 -75.826153 -55.710336 -379.25409 0 622400 -379.25414 -379.25414 -5.0491766 -7.5633116 -3.6539005 -3.9303178 -379.25414 0 622500 -379.25415 -379.25415 0.36650146 0.28177691 1.430781 -0.6130535 -379.25415 0 622600 -379.25415 -379.25415 1.2468883 1.3138639 1.6599096 0.76689138 -379.25415 0 622700 -379.25415 -379.25415 -0.076232931 -0.059615405 -0.10809642 -0.060986971 -379.25415 0 622800 -379.25415 -379.25415 -0.0041725679 -0.0022081464 -0.0054824089 -0.0048271483 -379.25415 0 622900 -379.25415 -379.25415 -0.0073242042 -0.0063466483 -0.011414122 -0.0042118427 -379.25415 0 623000 -379.25415 -379.25415 -0.0055550807 0.00046695648 -0.0081764093 -0.0089557891 -379.25415 0 623100 -379.25415 -379.25415 -1.7142475e-06 1.0765729e-05 -1.5164883e-05 -7.4358835e-07 -379.25415 0 623200 -379.25415 -379.25415 -6.9635971e-08 -7.8661109e-08 -3.6713416e-08 -9.3533387e-08 -379.25415 0 623254 -379.25415 -379.25415 -3.0479749e-09 -5.0647807e-09 4.7310444e-10 -4.5522485e-09 -379.25415 0 Loop time of 1.90318 on 1 procs for 955 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 = -379.254080887 -379.254147725 -379.254147725 Force two-norm initial, final = 0.138959 7.43473e-12 Force max component initial, final = 0.124084 4.43349e-12 Final line search alpha, max atom move = 1 4.43349e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7084 | 1.7084 | 1.7084 | 0.0 | 89.76 Neigh | 0.024988 | 0.024988 | 0.024988 | 0.0 | 1.31 Comm | 0.038229 | 0.038229 | 0.038229 | 0.0 | 2.01 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.01 Modify | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 0.05 Other | | 0.1304 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5980 ave 5980 max 5980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 Neighbor list builds = 38 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 : 623254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623254 -379.28867 -379.28867 -21.133342 285.99653 -138.96429 -210.43226 -379.28867 0 623300 -379.28908 -379.28908 -5.2056056 -12.750171 -13.503852 10.637207 -379.28908 0 623400 -379.28912 -379.28912 -0.30071095 6.7923868 9.8009211 -17.495441 -379.28912 0 623500 -379.28913 -379.28913 -0.57477164 0.35345124 -1.3188937 -0.75887249 -379.28913 0 623600 -379.28913 -379.28913 0.77168346 0.27118772 -0.011071055 2.0549337 -379.28913 0 623700 -379.28913 -379.28913 -0.054473697 -0.039908195 -0.13919266 0.015679767 -379.28913 0 623800 -379.28913 -379.28913 -0.00077176601 -0.0011829311 -0.00032490097 -0.00080746602 -379.28913 0 623900 -379.28913 -379.28913 -3.808635e-06 2.1072168e-06 -1.0330318e-05 -3.2028039e-06 -379.28913 0 624000 -379.28913 -379.28913 -8.3547597e-07 5.952854e-06 -8.0927302e-06 -3.6655172e-07 -379.28913 0 624100 -379.28913 -379.28913 -2.364051e-08 -3.1604742e-08 -2.496153e-08 -1.4355258e-08 -379.28913 0 624136 -379.28913 -379.28913 1.9857967e-09 8.2007161e-09 -2.9201325e-09 6.768067e-10 -379.28913 0 Loop time of 1.96644 on 1 procs for 882 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 = -379.288667026 -379.289134996 -379.289134996 Force two-norm initial, final = 0.337365 9.78022e-12 Force max component initial, final = 0.250371 7.1769e-12 Final line search alpha, max atom move = 1 7.1769e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6312 | 1.6312 | 1.6312 | 0.0 | 82.95 Neigh | 0.15326 | 0.15326 | 0.15326 | 0.0 | 7.79 Comm | 0.043508 | 0.043508 | 0.043508 | 0.0 | 2.21 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.05 Other | | 0.1372 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 Neighbor list builds = 208 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624136 -379.34469 -379.34469 -114.32881 277.76424 -162.55148 -458.1992 -379.34469 0 624200 -379.34622 -379.34622 -37.336745 -4.9004485 -30.496895 -76.612891 -379.34622 0 624300 -379.3463 -379.3463 10.242653 20.049669 16.499579 -5.8212899 -379.3463 0 624400 -379.34631 -379.34631 5.0654096 9.9459994 9.1449113 -3.894682 -379.34631 0 624500 -379.34632 -379.34632 -1.6310146 -1.5396129 -3.804081 0.45065022 -379.34632 0 624600 -379.34632 -379.34632 -0.040440605 -0.10354549 0.08219442 -0.09997074 -379.34632 0 624700 -379.34632 -379.34632 0.22749185 0.029779793 0.63077703 0.021918716 -379.34632 0 624800 -379.34632 -379.34632 0.018158226 0.053125512 0.07801547 -0.076666305 -379.34632 0 624900 -379.34632 -379.34632 -0.0083103117 -0.0088704741 -0.0089464244 -0.0071140366 -379.34632 0 625000 -379.34632 -379.34632 -3.799302e-06 0.00010758274 -9.5320825e-05 -2.365982e-05 -379.34632 0 625100 -379.34632 -379.34632 -1.098609e-07 -8.4209928e-08 -1.5713952e-07 -8.8233259e-08 -379.34632 0 625152 -379.34632 -379.34632 1.4271876e-08 1.6233359e-08 -4.6375645e-09 3.1219833e-08 -379.34632 0 Loop time of 2.73994 on 1 procs for 1016 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.344691254 -379.346321069 -379.346321069 Force two-norm initial, final = 0.498557 3.30946e-11 Force max component initial, final = 0.401074 2.73298e-11 Final line search alpha, max atom move = 1 2.73298e-11 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2632 | 2.2632 | 2.2632 | 0.0 | 82.60 Neigh | 0.23836 | 0.23836 | 0.23836 | 0.0 | 8.70 Comm | 0.069494 | 0.069494 | 0.069494 | 0.0 | 2.54 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.01 Modify | 0.0011435 | 0.0011435 | 0.0011435 | 0.0 | 0.04 Other | | 0.1675 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 296 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625152 -379.4261 -379.4261 -267.40736 66.972969 -154.36383 -714.83121 -379.4261 0 625200 -379.42961 -379.42961 21.339351 13.649006 32.172696 18.196351 -379.42961 0 625300 -379.42985 -379.42985 -7.3143646 -15.724113 -7.793248 1.5742674 -379.42985 0 625400 -379.42986 -379.42986 -1.502027 -6.2190324 -8.0564439 9.7693952 -379.42986 0 625500 -379.42986 -379.42986 -1.3090678 -1.3936876 -1.8106787 -0.72283715 -379.42986 0 625600 -379.42986 -379.42986 0.0026309556 -0.011859365 -0.36417831 0.38393054 -379.42986 0 625700 -379.42986 -379.42986 0.0046757249 0.026595808 0.011103067 -0.0236717 -379.42986 0 625704 -379.42986 -379.42986 -0.030294654 -0.0072706627 -0.029166566 -0.054446733 -379.42986 0 Loop time of 1.89388 on 1 procs for 552 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.426100176 -379.429862021 -379.429862021 Force two-norm initial, final = 0.659066 5.44747e-05 Force max component initial, final = 0.62553 4.7646e-05 Final line search alpha, max atom move = 1 4.7646e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5889 | 1.5889 | 1.5889 | 0.0 | 83.89 Neigh | 0.13222 | 0.13222 | 0.13222 | 0.0 | 6.98 Comm | 0.046871 | 0.046871 | 0.046871 | 0.0 | 2.47 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.04 Other | | 0.1251 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 Neighbor list builds = 136 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 : 625704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625704 -379.53848 -379.53848 -320.58932 3.8475953 -122.07453 -843.54104 -379.53848 0 625800 -379.54343 -379.54343 65.999659 54.52768 43.942518 99.528778 -379.54343 0 625900 -379.54348 -379.54348 1.1018607 2.8167722 0.32975654 0.15905328 -379.54348 0 626000 -379.54348 -379.54348 -0.52553964 -0.41910335 -0.99071947 -0.16679608 -379.54348 0 626100 -379.54348 -379.54348 0.021242524 0.066710448 -0.0039677777 0.00098490171 -379.54348 0 626200 -379.54348 -379.54348 -0.0089813599 -0.0050035128 -0.013164152 -0.0087764148 -379.54348 0 626300 -379.54348 -379.54348 1.0090404e-05 -3.9099807e-05 -1.2792783e-05 8.2163803e-05 -379.54348 0 626400 -379.54348 -379.54348 1.5470155e-05 -6.1448069e-06 0.00015666331 -0.00010410804 -379.54348 0 626436 -379.54348 -379.54348 -9.5390545e-08 3.1896982e-07 -1.0932868e-07 -4.9581277e-07 -379.54348 0 Loop time of 2.94789 on 1 procs for 732 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 = -379.538476114 -379.54347875 -379.54347875 Force two-norm initial, final = 0.767868 4.34299e-09 Force max component initial, final = 0.737791 9.29599e-10 Final line search alpha, max atom move = 1 9.29599e-10 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4629 | 2.4629 | 2.4629 | 0.0 | 83.55 Neigh | 0.19406 | 0.19406 | 0.19406 | 0.0 | 6.58 Comm | 0.098956 | 0.098956 | 0.098956 | 0.0 | 3.36 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.03 Other | | 0.1909 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 137 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 : 626436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626436 -379.67788 -379.67788 -249.84812 138.13456 -66.661759 -821.01717 -379.67788 0 626500 -379.68227 -379.68227 -9.8321666 5.1084253 -56.169881 21.564956 -379.68227 0 626600 -379.68244 -379.68244 1.0191865 -12.006856 7.5082531 7.5561626 -379.68244 0 626700 -379.68245 -379.68245 -0.30845854 -1.376956 0.65292742 -0.20134703 -379.68245 0 626800 -379.68245 -379.68245 0.012917287 -1.3003873 1.2175486 0.12159062 -379.68245 0 626900 -379.68245 -379.68245 -0.22686014 -0.35788957 -0.20288466 -0.11980619 -379.68245 0 627000 -379.68245 -379.68245 0.0029822514 0.0050137602 -0.0035286927 0.0074616866 -379.68245 0 627100 -379.68245 -379.68245 0.00094359066 0.0027407277 -0.012881797 0.012971841 -379.68245 0 627192 -379.68245 -379.68245 -0.00057027656 -0.00049943298 -0.000598136 -0.00061326071 -379.68245 0 Loop time of 1.52037 on 1 procs for 756 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 = -379.677879613 -379.682446875 -379.682446875 Force two-norm initial, final = 0.755886 8.69263e-07 Force max component initial, final = 0.717716 5.36154e-07 Final line search alpha, max atom move = 1 5.36154e-07 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3017 | 1.3017 | 1.3017 | 0.0 | 85.61 Neigh | 0.086673 | 0.086673 | 0.086673 | 0.0 | 5.70 Comm | 0.032496 | 0.032496 | 0.032496 | 0.0 | 2.14 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.05 Other | | 0.09857 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 627192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627192 -379.83243 -379.83243 -128.20282 329.70346 5.4174345 -719.72937 -379.83243 0 627200 -379.83494 -379.83494 -102.21508 -136.44788 -52.903229 -117.29412 -379.83494 0 627300 -379.83589 -379.83589 31.925193 44.739571 26.33516 24.700847 -379.83589 0 627400 -379.83592 -379.83592 -3.5026072 1.2833372 -0.68131463 -11.109844 -379.83592 0 627500 -379.83593 -379.83593 -0.34321097 -0.59631227 -2.2552076 1.821887 -379.83593 0 627600 -379.83593 -379.83593 0.74400322 0.87772187 0.97165873 0.38262906 -379.83593 0 627700 -379.83593 -379.83593 0.039962155 -0.038358216 0.091565619 0.066679063 -379.83593 0 627766 -379.83593 -379.83593 0.013292457 -0.019006688 0.028738082 0.030145975 -379.83593 0 Loop time of 1.43157 on 1 procs for 574 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 = -379.832432057 -379.83592777 -379.83592777 Force two-norm initial, final = 0.716772 4.91708e-05 Force max component initial, final = 0.628935 2.63482e-05 Final line search alpha, max atom move = 1 2.63482e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1358 | 1.1358 | 1.1358 | 0.0 | 79.34 Neigh | 0.19571 | 0.19571 | 0.19571 | 0.0 | 13.67 Comm | 0.030785 | 0.030785 | 0.030785 | 0.0 | 2.15 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.05 Other | | 0.06848 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 Neighbor list builds = 196 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627766 -379.98907 -379.98907 -16.10877 477.19776 80.996541 -606.52061 -379.98907 0 627800 -379.99137 -379.99137 5.2096593 10.497617 -14.048018 19.179379 -379.99137 0 627900 -379.99152 -379.99152 -3.4664666 -6.8988412 -3.8017222 0.30116366 -379.99152 0 628000 -379.99154 -379.99154 -0.26428899 -2.6042625 2.268978 -0.45758248 -379.99154 0 628100 -379.99154 -379.99154 0.004284054 0.014272176 0.0017980646 -0.0032180787 -379.99154 0 628200 -379.99154 -379.99154 0.00029645822 0.00025655469 0.00045538513 0.00017743484 -379.99154 0 628300 -379.99154 -379.99154 -9.7813999e-08 -2.620332e-06 3.2001145e-06 -8.7322454e-07 -379.99154 0 628400 -379.99154 -379.99154 -3.3932372e-09 7.0401138e-12 3.6078186e-09 -1.379457e-08 -379.99154 0 628500 -379.99154 -379.99154 -2.3097227e-09 -5.4869964e-09 -1.7846462e-09 3.4247457e-10 -379.99154 0 628544 -379.99154 -379.99154 -1.3611045e-09 -1.164441e-08 9.0984973e-10 6.6512468e-09 -379.99154 0 Loop time of 2.12501 on 1 procs for 778 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 = -379.98907031 -379.991536474 -379.991536474 Force two-norm initial, final = 0.69813 1.20387e-11 Force max component initial, final = 0.529901 1.01692e-11 Final line search alpha, max atom move = 1 1.01692e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.768 | 1.768 | 1.768 | 0.0 | 83.20 Neigh | 0.1365 | 0.1365 | 0.1365 | 0.0 | 6.42 Comm | 0.08006 | 0.08006 | 0.08006 | 0.0 | 3.77 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.04 Other | | 0.1394 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 Neighbor list builds = 148 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628544 -380.13729 -380.13729 20.63795 475.19368 131.58446 -544.8643 -380.13729 0 628600 -380.13901 -380.13901 9.8092257 37.976482 -18.855486 10.306681 -380.13901 0 628700 -380.13904 -380.13904 -0.13440102 0.52571539 0.93415156 -1.86307 -380.13904 0 628800 -380.13904 -380.13904 0.44700257 0.55165085 0.50123437 0.28812247 -380.13904 0 628900 -380.13904 -380.13904 -0.00044148142 0.011041208 0.0091120584 -0.021477711 -380.13904 0 628917 -380.13904 -380.13904 0.012723223 0.0094864732 0.015500235 0.01318296 -380.13904 0 Loop time of 1.1346 on 1 procs for 373 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 = -380.137287062 -380.139041493 -380.139041493 Force two-norm initial, final = 0.657466 1.97559e-05 Force max component initial, final = 0.476002 1.35414e-05 Final line search alpha, max atom move = 1 1.35414e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93686 | 0.93686 | 0.93686 | 0.0 | 82.57 Neigh | 0.10328 | 0.10328 | 0.10328 | 0.0 | 9.10 Comm | 0.04231 | 0.04231 | 0.04231 | 0.0 | 3.73 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.04 Other | | 0.05163 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 628917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628917 -380.27112 -380.27112 -28.367047 316.42296 154.99765 -556.52176 -380.27112 0 629000 -380.27247 -380.27247 -46.117856 -12.715044 -89.108396 -36.530127 -380.27247 0 629100 -380.27249 -380.27249 2.3223367 4.2047017 4.9758226 -2.2135142 -380.27249 0 629200 -380.27249 -380.27249 0.79045787 -0.93180029 3.2531642 0.050009725 -380.27249 0 629300 -380.27249 -380.27249 -0.074372473 -0.026387894 -0.23199848 0.035268955 -380.27249 0 629400 -380.27249 -380.27249 -0.004009559 -0.003083745 -0.0061729594 -0.0027719726 -380.27249 0 629500 -380.27249 -380.27249 -0.00013187896 -0.00035740952 0.00024511362 -0.00028334097 -380.27249 0 629600 -380.27249 -380.27249 -3.3763435e-06 -1.0389645e-05 -7.7067378e-07 1.0312882e-06 -380.27249 0 629699 -380.27249 -380.27249 -8.175344e-09 -9.3101667e-09 -6.7410248e-09 -8.4748405e-09 -380.27249 0 Loop time of 1.97107 on 1 procs for 782 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 = -380.271121066 -380.272488007 -380.272488007 Force two-norm initial, final = 0.587527 1.50795e-11 Force max component initial, final = 0.486179 8.13111e-12 Final line search alpha, max atom move = 1 8.13111e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7502 | 1.7502 | 1.7502 | 0.0 | 88.79 Neigh | 0.064952 | 0.064952 | 0.064952 | 0.0 | 3.30 Comm | 0.042903 | 0.042903 | 0.042903 | 0.0 | 2.18 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 0.05 Other | | 0.1119 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 629699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629699 -380.38707 -380.38707 -71.48498 158.0963 199.29846 -571.84969 -380.38707 0 629700 -380.38717 -380.38717 104.34666 117.90127 124.6941 70.444619 -380.38717 0 629800 -380.38822 -380.38822 -9.306634 -10.064441 -6.4253849 -11.430076 -380.38822 0 629900 -380.38823 -380.38823 0.10195978 -0.85649645 0.09152316 1.0708526 -380.38823 0 630000 -380.38823 -380.38823 9.4317688e-05 0.00030661234 -0.0012792622 0.0012556029 -380.38823 0 630100 -380.38823 -380.38823 0.00010646992 0.00016374055 0.00020143234 -4.5763147e-05 -380.38823 0 630108 -380.38823 -380.38823 5.6487181e-07 1.4943506e-06 -1.0074906e-06 1.2077554e-06 -380.38823 0 Loop time of 1.38554 on 1 procs for 409 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 = -380.387072016 -380.388228347 -380.388228347 Force two-norm initial, final = 0.555746 3.60456e-08 Force max component initial, final = 0.49955 8.96195e-09 Final line search alpha, max atom move = 1 8.96195e-09 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2099 | 1.2099 | 1.2099 | 0.0 | 87.32 Neigh | 0.059133 | 0.059133 | 0.059133 | 0.0 | 4.27 Comm | 0.049856 | 0.049856 | 0.049856 | 0.0 | 3.60 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.04 Other | | 0.06601 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 630108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630108 -380.48194 -380.48194 -89.678502 10.134811 255.4041 -534.57442 -380.48194 0 630200 -380.4829 -380.4829 -5.1422703 -4.4068212 -4.6129146 -6.4070749 -380.4829 0 630300 -380.4829 -380.4829 -1.9787357 -3.3507628 -3.4856487 0.90020436 -380.4829 0 630400 -380.4829 -380.4829 -0.69073944 -0.82815984 -1.1313701 -0.11268838 -380.4829 0 630500 -380.4829 -380.4829 -0.24617599 -0.15287479 -0.31897213 -0.26668104 -380.4829 0 630600 -380.4829 -380.4829 0.0024659017 -0.03745677 0.007291303 0.037563172 -380.4829 0 630700 -380.4829 -380.4829 0.00014992687 -0.0005901618 0.0014106846 -0.00037074219 -380.4829 0 630800 -380.4829 -380.4829 9.3396761e-06 -4.0147343e-06 8.5655962e-06 2.3468166e-05 -380.4829 0 630806 -380.4829 -380.4829 6.685193e-07 3.9438631e-06 -6.5373113e-06 4.5990061e-06 -380.4829 0 Loop time of 1.58593 on 1 procs for 698 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 = -380.481937326 -380.482901242 -380.482901242 Force two-norm initial, final = 0.524636 9.87806e-09 Force max component initial, final = 0.466956 5.70887e-09 Final line search alpha, max atom move = 1 5.70887e-09 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3802 | 1.3802 | 1.3802 | 0.0 | 87.03 Neigh | 0.075778 | 0.075778 | 0.075778 | 0.0 | 4.78 Comm | 0.030711 | 0.030711 | 0.030711 | 0.0 | 1.94 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.05 Other | | 0.09832 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36002 ave 36002 max 36002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36002 Ave neighs/atom = 310.362 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 : 630806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630806 -380.55292 -380.55292 -96.1048 -136.76554 300.3278 -451.87666 -380.55292 0 630900 -380.55364 -380.55364 -1.7541527 2.3342463 -3.7113088 -3.8853956 -380.55364 0 631000 -380.55365 -380.55365 -0.24790203 0.029062199 -0.042191265 -0.73057702 -380.55365 0 631100 -380.55365 -380.55365 -0.3073389 -0.55041312 0.19851038 -0.57011397 -380.55365 0 631200 -380.55365 -380.55365 0.018403004 0.0072757714 0.065700343 -0.017767101 -380.55365 0 631300 -380.55365 -380.55365 -0.00053010098 -0.004068324 0.0010430133 0.0014350077 -380.55365 0 631400 -380.55365 -380.55365 -3.8483599e-05 0.00025888268 -0.0010403018 0.00066596832 -380.55365 0 631500 -380.55365 -380.55365 5.4337975e-06 8.3325423e-06 1.1574952e-05 -3.6061016e-06 -380.55365 0 631600 -380.55365 -380.55365 -1.0912135e-08 -1.4354216e-08 -1.0032581e-08 -8.3496101e-09 -380.55365 0 631624 -380.55365 -380.55365 -4.3154361e-09 -2.896544e-09 -2.1918791e-09 -7.8578851e-09 -380.55365 0 Loop time of 2.39714 on 1 procs for 818 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 = -380.552919808 -380.553646056 -380.553646056 Force two-norm initial, final = 0.494084 1.08201e-11 Force max component initial, final = 0.394687 6.86462e-12 Final line search alpha, max atom move = 1 6.86462e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0153 | 2.0153 | 2.0153 | 0.0 | 84.07 Neigh | 0.092322 | 0.092322 | 0.092322 | 0.0 | 3.85 Comm | 0.12147 | 0.12147 | 0.12147 | 0.0 | 5.07 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.04 Other | | 0.167 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36030 ave 36030 max 36030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36030 Ave neighs/atom = 310.603 Neighbor list builds = 56 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631624 -380.5986 -380.5986 -112.04109 -298.16787 304.10405 -342.05946 -380.5986 0 631700 -380.59908 -380.59908 -6.6025905 -12.554039 -4.1792649 -3.0744674 -380.59908 0 631800 -380.59909 -380.59909 -0.29088583 -0.25231037 -0.28178808 -0.33855904 -380.59909 0 631900 -380.59909 -380.59909 -0.01103833 -0.014573141 0.0067272724 -0.025269121 -380.59909 0 632000 -380.59909 -380.59909 -0.00045069731 -6.9188188e-06 0.0015578198 -0.0029029929 -380.59909 0 632100 -380.59909 -380.59909 -3.8697654e-06 -2.4960983e-06 -3.378874e-06 -5.7343238e-06 -380.59909 0 632200 -380.59909 -380.59909 1.0206383e-07 4.5211905e-08 -2.7703789e-09 2.6374997e-07 -380.59909 0 632269 -380.59909 -380.59909 6.2452098e-09 1.5537694e-09 8.6457587e-09 8.5361012e-09 -380.59909 0 Loop time of 1.84308 on 1 procs for 645 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 = -380.598603955 -380.599089476 -380.599089476 Force two-norm initial, final = 0.480751 1.09492e-11 Force max component initial, final = 0.298744 7.54817e-12 Final line search alpha, max atom move = 1 7.54817e-12 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6202 | 1.6202 | 1.6202 | 0.0 | 87.91 Neigh | 0.030633 | 0.030633 | 0.030633 | 0.0 | 1.66 Comm | 0.045509 | 0.045509 | 0.045509 | 0.0 | 2.47 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.05 Other | | 0.1458 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36050 ave 36050 max 36050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36050 Ave neighs/atom = 310.776 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 : 632269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632269 -380.61963 -380.61963 -144.60537 -459.50915 252.00611 -226.31307 -380.61963 0 632300 -380.61993 -380.61993 -6.1632399 -23.090578 -26.277317 30.878175 -380.61993 0 632400 -380.61994 -380.61994 -0.47008327 -0.09300178 -0.59964514 -0.71760287 -380.61994 0 632500 -380.61994 -380.61994 0.0008299662 -0.0095490399 -0.09116198 0.10320092 -380.61994 0 632600 -380.61994 -380.61994 -0.024268622 -0.043333209 -0.073319354 0.043846696 -380.61994 0 632700 -380.61994 -380.61994 0.0051740916 0.0029568113 0.0072812766 0.005284187 -380.61994 0 632800 -380.61994 -380.61994 0.00016590717 0.00038413203 0.001494676 -0.0013810866 -380.61994 0 632900 -380.61994 -380.61994 3.5344285e-05 8.9878822e-07 7.991242e-05 2.5221646e-05 -380.61994 0 632925 -380.61994 -380.61994 -1.0720015e-07 -2.242311e-07 -3.5916691e-07 2.6179754e-07 -380.61994 0 Loop time of 1.97916 on 1 procs for 656 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 = -380.619626965 -380.61994258 -380.61994258 Force two-norm initial, final = 0.500915 1.73832e-09 Force max component initial, final = 0.401283 4.83189e-10 Final line search alpha, max atom move = 1 4.83189e-10 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7025 | 1.7025 | 1.7025 | 0.0 | 86.02 Neigh | 0.071357 | 0.071357 | 0.071357 | 0.0 | 3.61 Comm | 0.056165 | 0.056165 | 0.056165 | 0.0 | 2.84 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.04 Other | | 0.1481 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36070 ave 36070 max 36070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36070 Ave neighs/atom = 310.948 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 : 632925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632925 -380.61734 -380.61734 -128.76669 -514.97775 218.75076 -90.073091 -380.61734 0 633000 -380.61751 -380.61751 -3.8041981 -3.7982237 -4.3246286 -3.289742 -380.61751 0 633100 -380.61752 -380.61752 0.029677021 0.11489146 0.0022823303 -0.028142726 -380.61752 0 633200 -380.61752 -380.61752 -0.003870711 -0.0024994681 0.012464821 -0.021577485 -380.61752 0 633300 -380.61752 -380.61752 5.6781455e-05 5.6449618e-05 5.5925898e-05 5.7968849e-05 -380.61752 0 633400 -380.61752 -380.61752 5.7989025e-09 -8.4752772e-09 2.3695954e-08 2.1760304e-09 -380.61752 0 633448 -380.61752 -380.61752 1.2876091e-10 1.3978122e-09 -5.7822845e-11 -9.5370664e-10 -380.61752 0 Loop time of 1.29448 on 1 procs for 523 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 = -380.617336363 -380.617515827 -380.617515827 Force two-norm initial, final = 0.496085 6.08694e-12 Force max component initial, final = 0.449673 1.48814e-12 Final line search alpha, max atom move = 1 1.48814e-12 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1456 | 1.1456 | 1.1456 | 0.0 | 88.50 Neigh | 0.01509 | 0.01509 | 0.01509 | 0.0 | 1.17 Comm | 0.022455 | 0.022455 | 0.022455 | 0.0 | 1.73 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.05 Other | | 0.1106 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36070 ave 36070 max 36070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36070 Ave neighs/atom = 310.948 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 : 633448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633448 -380.59222 -380.59222 -46.801117 -441.3226 230.85054 70.068703 -380.59222 0 633500 -380.59233 -380.59233 -1.3770088 -8.3960914 1.6128015 2.6522634 -380.59233 0 633600 -380.59233 -380.59233 1.322067 2.15258 3.0121221 -1.1985013 -380.59233 0 633700 -380.59233 -380.59233 0.081880701 0.088507475 -0.062328829 0.21946346 -380.59233 0 633800 -380.59233 -380.59233 -5.9109519e-05 -2.5215519e-05 0.00029473865 -0.00044685169 -380.59233 0 633900 -380.59233 -380.59233 -8.3093955e-07 -5.6140317e-07 -1.090917e-06 -8.404985e-07 -380.59233 0 634000 -380.59233 -380.59233 -3.8280628e-09 -1.3330541e-09 -5.684254e-09 -4.4668804e-09 -380.59233 0 634100 -380.59233 -380.59233 -3.2126744e-10 5.150523e-09 -2.9376083e-09 -3.176717e-09 -380.59233 0 634101 -380.59233 -380.59233 -3.8818853e-09 -5.1931828e-09 -4.661907e-09 -1.7905661e-09 -380.59233 0 Loop time of 1.47165 on 1 procs for 653 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 = -380.592224033 -380.592332924 -380.592332924 Force two-norm initial, final = 0.439504 6.60473e-12 Force max component initial, final = 0.385323 4.53547e-12 Final line search alpha, max atom move = 1 4.53547e-12 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3101 | 1.3101 | 1.3101 | 0.0 | 89.02 Neigh | 0.026081 | 0.026081 | 0.026081 | 0.0 | 1.77 Comm | 0.041466 | 0.041466 | 0.041466 | 0.0 | 2.82 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.01 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.05 Other | | 0.09304 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 634101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634101 -380.54549 -380.54549 71.289527 -296.33407 259.16152 251.04113 -380.54549 0 634200 -380.54568 -380.54568 -4.2826241 -0.16970339 -7.5901184 -5.0880505 -380.54568 0 634300 -380.54568 -380.54568 -0.58880445 -1.4684173 0.28431396 -0.58231002 -380.54568 0 634400 -380.54568 -380.54568 0.37832684 0.80963331 0.26316337 0.062183831 -380.54568 0 634500 -380.54568 -380.54568 -0.016602924 -0.057694206 -0.094915024 0.10280046 -380.54568 0 634600 -380.54568 -380.54568 -0.00038940305 0.0025006571 -0.00074190259 -0.0029269637 -380.54568 0 634700 -380.54568 -380.54568 0.014891623 0.0059367186 0.012134301 0.026603849 -380.54568 0 634749 -380.54568 -380.54568 -0.0012283895 -0.0011019872 -0.0015439776 -0.0010392037 -380.54568 0 Loop time of 2.35989 on 1 procs for 648 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 = -380.545493476 -380.545682453 -380.545682453 Force two-norm initial, final = 0.408874 2.35296e-06 Force max component initial, final = 0.258724 1.34784e-06 Final line search alpha, max atom move = 1 1.34784e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0789 | 2.0789 | 2.0789 | 0.0 | 88.09 Neigh | 0.082488 | 0.082488 | 0.082488 | 0.0 | 3.50 Comm | 0.028702 | 0.028702 | 0.028702 | 0.0 | 1.22 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.03 Other | | 0.1689 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36022 ave 36022 max 36022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36022 Ave neighs/atom = 310.534 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634749 -380.48156 -380.48156 182.52108 -173.65353 270.3056 450.91118 -380.48156 0 634800 -380.48212 -380.48212 -6.1510864 -6.8995795 -7.8455837 -3.708096 -380.48212 0 634900 -380.48214 -380.48214 1.0938813 -0.46095344 0.43015905 3.3124382 -380.48214 0 635000 -380.48214 -380.48214 1.9954223 1.5476406 2.9392676 1.4993586 -380.48214 0 635100 -380.48214 -380.48214 -0.20428175 -0.12791013 -0.08117932 -0.40375579 -380.48214 0 635200 -380.48214 -380.48214 0.0020886966 0.01845201 -0.0085439167 -0.0036420037 -380.48214 0 635300 -380.48214 -380.48214 5.0119083e-05 0.0011267693 -0.0021135702 0.0011371581 -380.48214 0 635400 -380.48214 -380.48214 8.877065e-05 9.5195338e-05 -3.8285319e-05 0.00020940193 -380.48214 0 635500 -380.48214 -380.48214 2.0158423e-08 6.7313574e-08 -1.4764945e-07 1.4081114e-07 -380.48214 0 635600 -380.48214 -380.48214 -3.4945084e-09 -6.5673096e-09 -2.2574847e-09 -1.658731e-09 -380.48214 0 635614 -380.48214 -380.48214 -2.6433077e-09 2.71871e-10 -2.3321574e-09 -5.8696366e-09 -380.48214 0 Loop time of 3.06664 on 1 procs for 865 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 = -380.481560964 -380.482141058 -380.482141058 Force two-norm initial, final = 0.489097 1.22642e-11 Force max component initial, final = 0.393699 5.12455e-12 Final line search alpha, max atom move = 1 5.12455e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6835 | 2.6835 | 2.6835 | 0.0 | 87.51 Neigh | 0.04948 | 0.04948 | 0.04948 | 0.0 | 1.61 Comm | 0.069518 | 0.069518 | 0.069518 | 0.0 | 2.27 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.01 Modify | 0.001076 | 0.001076 | 0.001076 | 0.0 | 0.04 Other | | 0.2628 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36002 ave 36002 max 36002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36002 Ave neighs/atom = 310.362 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 : 635614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635614 -380.40863 -380.40863 228.46664 -165.67491 247.4669 603.60793 -380.40863 0 635700 -380.40982 -380.40982 2.0822562 2.0045412 2.5834441 1.6587834 -380.40982 0 635800 -380.40982 -380.40982 0.031674014 1.2665681 0.20676635 -1.3783124 -380.40982 0 635900 -380.40982 -380.40982 0.37008695 0.38446754 0.046480153 0.67931315 -380.40982 0 636000 -380.40982 -380.40982 0.023185667 0.67193237 0.15969406 -0.76206943 -380.40982 0 636100 -380.40982 -380.40982 -0.012935077 -0.022571946 -0.0022354386 -0.013997847 -380.40982 0 636200 -380.40982 -380.40982 -9.0647829e-06 -4.0783158e-05 1.7800255e-05 -4.2114458e-06 -380.40982 0 636300 -380.40982 -380.40982 1.1150446e-05 4.4445024e-06 1.8121098e-05 1.0885738e-05 -380.40982 0 636400 -380.40982 -380.40982 -9.697856e-09 -4.8983377e-09 -1.7883664e-08 -6.3115666e-09 -380.40982 0 636500 -380.40982 -380.40982 -1.57039e-08 -3.7188959e-08 2.3192983e-09 -1.2242039e-08 -380.40982 0 636557 -380.40982 -380.40982 -9.9780243e-09 -5.5462439e-09 -1.5280592e-08 -9.1072367e-09 -380.40982 0 Loop time of 2.72699 on 1 procs for 943 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 = -380.408631813 -380.40981963 -380.40981963 Force two-norm initial, final = 0.598512 1.80673e-11 Force max component initial, final = 0.527082 1.33443e-11 Final line search alpha, max atom move = 1 1.33443e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3729 | 2.3729 | 2.3729 | 0.0 | 87.02 Neigh | 0.049198 | 0.049198 | 0.049198 | 0.0 | 1.80 Comm | 0.065415 | 0.065415 | 0.065415 | 0.0 | 2.40 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0011182 | 0.0011182 | 0.0011182 | 0.0 | 0.04 Other | | 0.2381 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35990 ave 35990 max 35990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35990 Ave neighs/atom = 310.259 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 : 636557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636557 -380.33637 -380.33637 216.14335 -198.33716 215.08534 631.68186 -380.33637 0 636600 -380.33774 -380.33774 -6.5629097 9.1740432 -19.713475 -9.1492973 -380.33774 0 636700 -380.3378 -380.3378 2.9987113 4.6534805 3.278279 1.0643743 -380.3378 0 636800 -380.3378 -380.3378 0.029975953 0.11416806 -0.10049885 0.076258643 -380.3378 0 636900 -380.3378 -380.3378 0.006905309 0.011767633 -0.089061766 0.09801006 -380.3378 0 636956 -380.3378 -380.3378 -0.031068302 -0.024042508 -0.041603359 -0.027559038 -380.3378 0 Loop time of 1.04701 on 1 procs for 399 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 = -380.336371066 -380.3377992 -380.3377992 Force two-norm initial, final = 0.620616 4.88544e-05 Force max component initial, final = 0.55168 3.63383e-05 Final line search alpha, max atom move = 1 3.63383e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86046 | 0.86046 | 0.86046 | 0.0 | 82.18 Neigh | 0.071052 | 0.071052 | 0.071052 | 0.0 | 6.79 Comm | 0.045741 | 0.045741 | 0.045741 | 0.0 | 4.37 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.05 Other | | 0.06914 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636956 -380.27229 -380.27229 116.30599 -336.66968 167.0928 518.49486 -380.27229 0 637000 -380.27327 -380.27327 -12.296376 -0.81433848 -21.94967 -14.125121 -380.27327 0 637100 -380.27331 -380.27331 2.127342 2.1145141 0.035696326 4.2318156 -380.27331 0 637200 -380.27331 -380.27331 0.8590154 0.66620992 1.7720624 0.13877386 -380.27331 0 637300 -380.27331 -380.27331 -0.24474449 -0.6397164 -0.22859654 0.13407948 -380.27331 0 637400 -380.27331 -380.27331 0.012685744 0.040516515 0.052494502 -0.054953786 -380.27331 0 637464 -380.27331 -380.27331 -0.019889685 -0.007999147 -0.065674058 0.014004151 -380.27331 0 Loop time of 1.28178 on 1 procs for 508 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 = -380.272292363 -380.273314092 -380.273314092 Force two-norm initial, final = 0.568689 8.24957e-05 Force max component initial, final = 0.452897 5.73668e-05 Final line search alpha, max atom move = 1 5.73668e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1506 | 1.1506 | 1.1506 | 0.0 | 89.77 Neigh | 0.04245 | 0.04245 | 0.04245 | 0.0 | 3.31 Comm | 0.023265 | 0.023265 | 0.023265 | 0.0 | 1.82 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.05 Other | | 0.0647 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 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 : 637464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637464 -380.22075 -380.22075 17.457815 -396.41386 105.24666 343.54065 -380.22075 0 637500 -380.22119 -380.22119 5.8057846 4.3369818 -16.801409 29.881781 -380.22119 0 637600 -380.22122 -380.22122 6.8486907 -0.8344465 6.7193223 14.661196 -380.22122 0 637700 -380.22123 -380.22123 -0.93137689 1.51372 0.97334275 -5.2811934 -380.22123 0 637800 -380.22123 -380.22123 0.56222687 -0.94628992 -0.76621698 3.3991875 -380.22123 0 637900 -380.22123 -380.22123 0.003250439 -0.0097375369 0.0086091309 0.010879723 -380.22123 0 638000 -380.22123 -380.22123 0.00042494858 0.00047980036 0.00060582265 0.00018922272 -380.22123 0 638100 -380.22123 -380.22123 2.0824053e-05 0.00012675626 0.00012516614 -0.00018945024 -380.22123 0 638200 -380.22123 -380.22123 -3.9295364e-07 -6.406089e-07 -1.6534026e-07 -3.7291177e-07 -380.22123 0 638231 -380.22123 -380.22123 1.8386405e-08 3.5813222e-08 3.5606668e-08 -1.6260676e-08 -380.22123 0 Loop time of 2.36295 on 1 procs for 767 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 = -380.220745391 -380.221227202 -380.221227202 Force two-norm initial, final = 0.472135 1.20287e-10 Force max component initial, final = 0.346292 3.12932e-11 Final line search alpha, max atom move = 1 3.12932e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9803 | 1.9803 | 1.9803 | 0.0 | 83.81 Neigh | 0.15159 | 0.15159 | 0.15159 | 0.0 | 6.42 Comm | 0.089876 | 0.089876 | 0.089876 | 0.0 | 3.80 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.04 Other | | 0.1401 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 638231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638231 -380.18734 -380.18734 -22.899713 -267.42454 40.611439 158.11397 -380.18734 0 638300 -380.18747 -380.18747 1.6145124 1.214574 19.88619 -16.257227 -380.18747 0 638400 -380.18747 -380.18747 -0.51206244 -0.94675967 -0.79417602 0.20474839 -380.18747 0 638484 -380.18747 -380.18747 0.0036925401 0.022673592 0.016489313 -0.028085285 -380.18747 0 Loop time of 0.60315 on 1 procs for 253 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 = -380.187343943 -380.187473052 -380.187473052 Force two-norm initial, final = 0.275709 5.46664e-05 Force max component initial, final = 0.233617 2.45321e-05 Final line search alpha, max atom move = 1 2.45321e-05 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54926 | 0.54926 | 0.54926 | 0.0 | 91.07 Neigh | 0.013066 | 0.013066 | 0.013066 | 0.0 | 2.17 Comm | 0.010452 | 0.010452 | 0.010452 | 0.0 | 1.73 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.05 Other | | 0.03004 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 638484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638484 -380.17677 -380.17677 -40.095466 -66.010004 -24.883385 -29.393009 -380.17677 0 638500 -380.17679 -380.17679 1.9720345 -6.6884821 31.111074 -18.506489 -380.17679 0 638600 -380.17679 -380.17679 -3.7327776 -1.7532253 -3.5798644 -5.8652431 -380.17679 0 638700 -380.17679 -380.17679 -0.33188983 -1.201339 0.08485133 0.12081822 -380.17679 0 638800 -380.17679 -380.17679 -0.063526892 -0.40598851 0.17998445 0.035423388 -380.17679 0 638900 -380.17679 -380.17679 -0.015544125 0.096391528 -0.20319226 0.060168351 -380.17679 0 639000 -380.17679 -380.17679 -0.14950144 -0.18815782 -0.32791507 0.067568564 -380.17679 0 639100 -380.17679 -380.17679 0.007188462 -0.0018241353 0.014079025 0.0093104966 -380.17679 0 639200 -380.17679 -380.17679 -0.0041684521 -0.004051223 -0.0047800654 -0.0036740678 -380.17679 0 639300 -380.17679 -380.17679 -2.0678913e-08 4.5500655e-07 -5.6942347e-07 5.2380182e-08 -380.17679 0 639366 -380.17679 -380.17679 4.986482e-08 2.4906921e-07 -9.7778221e-08 -1.6965252e-09 -380.17679 0 Loop time of 2.70174 on 1 procs for 882 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 = -380.176771627 -380.176792196 -380.176792196 Force two-norm initial, final = 0.0680146 2.34992e-10 Force max component initial, final = 0.0576644 2.1758e-10 Final line search alpha, max atom move = 1 2.1758e-10 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4228 | 2.4228 | 2.4228 | 0.0 | 89.68 Neigh | 0.0083439 | 0.0083439 | 0.0083439 | 0.0 | 0.31 Comm | 0.095587 | 0.095587 | 0.095587 | 0.0 | 3.54 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.0010979 | 0.0010979 | 0.0010979 | 0.0 | 0.04 Other | | 0.1737 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 639366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639366 -380.1901 -380.1901 -50.468193 136.76693 -87.756933 -200.41457 -380.1901 0 639400 -380.19025 -380.19025 -7.5602184 -4.7022351 -3.8930356 -14.085385 -380.19025 0 639500 -380.19027 -380.19027 -7.005935 -2.5975886 -5.8927438 -12.527472 -380.19027 0 639600 -380.19027 -380.19027 3.9815646 2.7344776 5.0466079 4.1636084 -380.19027 0 639700 -380.19027 -380.19027 0.19157964 -0.16084974 -0.59256796 1.3281566 -380.19027 0 639800 -380.19027 -380.19027 -0.011362259 -0.022192247 -0.0022762162 -0.0096183144 -380.19027 0 639900 -380.19027 -380.19027 -0.013776819 -0.023655477 -0.010842584 -0.0068323972 -380.19027 0 639947 -380.19027 -380.19027 0.00075401791 0.0012170295 0.0010162843 2.8739891e-05 -380.19027 0 Loop time of 1.88762 on 1 procs for 581 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 = -380.190095046 -380.190274678 -380.190274678 Force two-norm initial, final = 0.229102 3.52159e-06 Force max component initial, final = 0.175071 1.06299e-06 Final line search alpha, max atom move = 1 1.06299e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.672 | 1.672 | 1.672 | 0.0 | 88.58 Neigh | 0.040286 | 0.040286 | 0.040286 | 0.0 | 2.13 Comm | 0.053852 | 0.053852 | 0.053852 | 0.0 | 2.85 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.04 Other | | 0.1207 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 639947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639947 -380.22481 -380.22481 -82.417551 260.55947 -148.57092 -359.2412 -380.22481 0 640000 -380.22535 -380.22535 -10.89217 -17.383765 1.3588385 -16.651584 -380.22535 0 640100 -380.22537 -380.22537 -4.6185217 -4.8883247 -4.8451936 -4.1220469 -380.22537 0 640200 -380.22538 -380.22538 -0.55060646 0.86167851 1.5267552 -4.0402531 -380.22538 0 640300 -380.22538 -380.22538 -0.20674324 1.3629362 -0.87909452 -1.1040714 -380.22538 0 640400 -380.22538 -380.22538 -0.025620294 -0.030481383 -0.011797587 -0.034581911 -380.22538 0 640500 -380.22538 -380.22538 -0.00051318152 -0.0019699591 -0.0022054716 0.0026358861 -380.22538 0 640600 -380.22538 -380.22538 -5.7666434e-05 -2.6529466e-05 -6.2387252e-05 -8.4082583e-05 -380.22538 0 640700 -380.22538 -380.22538 -2.1101242e-07 -7.0764302e-07 -2.6056261e-07 3.3516837e-07 -380.22538 0 640728 -380.22538 -380.22538 -2.7415633e-08 -2.1892226e-08 -2.7049157e-08 -3.3305515e-08 -380.22538 0 Loop time of 1.95037 on 1 procs for 781 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 = -380.22480954 -380.225377706 -380.225377706 Force two-norm initial, final = 0.415285 4.28105e-11 Force max component initial, final = 0.313797 2.90955e-11 Final line search alpha, max atom move = 1 2.90955e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7301 | 1.7301 | 1.7301 | 0.0 | 88.71 Neigh | 0.068881 | 0.068881 | 0.068881 | 0.0 | 3.53 Comm | 0.046196 | 0.046196 | 0.046196 | 0.0 | 2.37 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.05 Other | | 0.104 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640728 -380.27722 -380.27722 -173.12014 202.01663 -207.58606 -513.79099 -380.27722 0 640800 -380.27833 -380.27833 -11.432072 9.80628 -37.946157 -6.1563403 -380.27833 0 640900 -380.27837 -380.27837 -0.22393778 -2.7177201 1.1341654 0.91174145 -380.27837 0 641000 -380.27837 -380.27837 0.78916741 1.2640491 1.3657241 -0.26227097 -380.27837 0 641100 -380.27837 -380.27837 0.81986629 0.65532574 1.3604306 0.44384254 -380.27837 0 641200 -380.27837 -380.27837 0.0073830565 0.026725309 -0.013705775 0.0091296352 -380.27837 0 641300 -380.27837 -380.27837 -0.0026474401 -0.0021619902 -0.0021196573 -0.0036606727 -380.27837 0 641400 -380.27837 -380.27837 -5.7284008e-05 -8.0481331e-05 -7.1553605e-05 -1.9817089e-05 -380.27837 0 641500 -380.27837 -380.27837 -5.9763957e-08 -6.0731827e-08 -5.7380854e-08 -6.1179188e-08 -380.27837 0 641518 -380.27837 -380.27837 -9.9570232e-09 9.6329139e-08 -1.4513996e-07 1.8939754e-08 -380.27837 0 Loop time of 2.16953 on 1 procs for 790 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.277221305 -380.278370025 -380.278370025 Force two-norm initial, final = 0.526096 1.57228e-10 Force max component initial, final = 0.448759 1.26755e-10 Final line search alpha, max atom move = 1 1.26755e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8659 | 1.8659 | 1.8659 | 0.0 | 86.01 Neigh | 0.083177 | 0.083177 | 0.083177 | 0.0 | 3.83 Comm | 0.066512 | 0.066512 | 0.066512 | 0.0 | 3.07 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.04 Other | | 0.1528 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641518 -380.34317 -380.34317 -224.28097 158.99352 -253.98921 -577.84722 -380.34317 0 641600 -380.34455 -380.34455 0.53582275 2.5305476 2.2251146 -3.1481939 -380.34455 0 641700 -380.34456 -380.34456 2.7488554 1.925806 3.9327567 2.3880037 -380.34456 0 641800 -380.34456 -380.34456 1.3609291 1.1872439 1.2128403 1.6827032 -380.34456 0 641900 -380.34456 -380.34456 -0.012873964 -0.023039772 -0.01408929 -0.0014928312 -380.34456 0 642000 -380.34456 -380.34456 0.0037489186 0.012859978 0.042679101 -0.044292324 -380.34456 0 642100 -380.34456 -380.34456 0.0019686111 0.001229824 0.0025697192 0.0021062902 -380.34456 0 642200 -380.34456 -380.34456 0.00033397287 0.00037237441 0.00026691671 0.00036262748 -380.34456 0 642300 -380.34456 -380.34456 1.3739681e-08 2.0383319e-09 1.0457427e-07 -6.5393563e-08 -380.34456 0 642367 -380.34456 -380.34456 -2.2812563e-09 -5.2812225e-09 -1.0988391e-09 -4.6370747e-10 -380.34456 0 Loop time of 2.59235 on 1 procs for 849 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 = -380.343171424 -380.344557107 -380.344557107 Force two-norm initial, final = 0.580934 5.45375e-12 Force max component initial, final = 0.504626 4.61042e-12 Final line search alpha, max atom move = 1 4.61042e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2845 | 2.2845 | 2.2845 | 0.0 | 88.13 Neigh | 0.032928 | 0.032928 | 0.032928 | 0.0 | 1.27 Comm | 0.042311 | 0.042311 | 0.042311 | 0.0 | 1.63 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 0.04 Other | | 0.2315 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 642367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642367 -380.4137 -380.4137 -193.16943 205.07909 -294.25687 -490.33052 -380.4137 0 642400 -380.41454 -380.41454 -8.7899818 -3.4097336 2.7962525 -25.756464 -380.41454 0 642500 -380.41463 -380.41463 2.9687169 3.7831909 -5.0600772 10.183037 -380.41463 0 642600 -380.41463 -380.41463 0.36309085 -0.13885922 -1.2061848 2.4343166 -380.41463 0 642700 -380.41463 -380.41463 0.14451498 0.23939032 0.1383215 0.055833107 -380.41463 0 642800 -380.41463 -380.41463 -0.000838632 -0.016341874 0.030966524 -0.017140546 -380.41463 0 642900 -380.41463 -380.41463 -0.00067485377 -0.0011242061 0.00095881101 -0.0018591662 -380.41463 0 643000 -380.41463 -380.41463 -0.0004286905 -0.00045092127 -0.00067035496 -0.00016479525 -380.41463 0 643100 -380.41463 -380.41463 -3.4946992e-07 4.8291605e-06 -8.8381022e-06 2.9605319e-06 -380.41463 0 643200 -380.41463 -380.41463 -9.3805743e-08 -7.2809477e-08 -1.0623385e-07 -1.023739e-07 -380.41463 0 643300 -380.41463 -380.41463 2.6492032e-09 1.0352169e-09 4.3121211e-09 2.6002717e-09 -380.41463 0 643308 -380.41463 -380.41463 5.2759151e-09 2.0953839e-09 8.8230638e-09 4.9092977e-09 -380.41463 0 Loop time of 2.00458 on 1 procs for 941 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 = -380.413703566 -380.414631977 -380.414631977 Force two-norm initial, final = 0.539537 9.17259e-12 Force max component initial, final = 0.428118 7.70353e-12 Final line search alpha, max atom move = 1 7.70353e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7695 | 1.7695 | 1.7695 | 0.0 | 88.27 Neigh | 0.058359 | 0.058359 | 0.058359 | 0.0 | 2.91 Comm | 0.047075 | 0.047075 | 0.047075 | 0.0 | 2.35 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.01 Modify | 0.0011499 | 0.0011499 | 0.0011499 | 0.0 | 0.06 Other | | 0.1283 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 643308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643308 -380.47701 -380.47701 -103.24402 297.93097 -318.82463 -288.8384 -380.47701 0 643400 -380.47734 -380.47734 -6.4802258 -11.983886 -8.5076236 1.0508325 -380.47734 0 643500 -380.47734 -380.47734 -1.9728617 -3.6600209 -6.1070562 3.8484919 -380.47734 0 643600 -380.47734 -380.47734 0.015106707 -0.016090148 0.032891448 0.028518819 -380.47734 0 643700 -380.47734 -380.47734 0.00016830521 0.0046743016 -0.0066771891 0.0025078031 -380.47734 0 643800 -380.47734 -380.47734 -4.7511865e-07 -1.7026087e-06 1.9105007e-07 8.620271e-08 -380.47734 0 643900 -380.47734 -380.47734 -1.063666e-08 -1.1778939e-08 -9.251199e-09 -1.0879842e-08 -380.47734 0 643949 -380.47734 -380.47734 -8.9459768e-09 -9.6221582e-09 -4.5590315e-09 -1.2656741e-08 -380.47734 0 Loop time of 1.56406 on 1 procs for 641 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 = -380.477013965 -380.477344947 -380.477344947 Force two-norm initial, final = 0.459815 1.49405e-11 Force max component initial, final = 0.278331 1.10498e-11 Final line search alpha, max atom move = 1 1.10498e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3748 | 1.3748 | 1.3748 | 0.0 | 87.90 Neigh | 0.030367 | 0.030367 | 0.030367 | 0.0 | 1.94 Comm | 0.052668 | 0.052668 | 0.052668 | 0.0 | 3.37 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.05 Other | | 0.1054 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 643949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643949 -380.52282 -380.52282 23.657505 458.4936 -304.35858 -83.162506 -380.52282 0 644000 -380.52294 -380.52294 -10.915145 -12.334186 -14.875975 -5.5352745 -380.52294 0 644100 -380.52295 -380.52295 -2.1060174 -4.947704 -0.38791968 -0.98242843 -380.52295 0 644200 -380.52295 -380.52295 -0.49676875 -0.8921182 -0.21755488 -0.38063317 -380.52295 0 644300 -380.52295 -380.52295 -0.21170987 0.07285053 -0.49030619 -0.21767394 -380.52295 0 644400 -380.52295 -380.52295 0.013194762 0.013590725 -0.0038382076 0.029831768 -380.52295 0 644500 -380.52295 -380.52295 0.0115146 0.01104985 0.012876269 0.010617681 -380.52295 0 644600 -380.52295 -380.52295 0.008447405 0.0011737362 0.010439912 0.013728567 -380.52295 0 644700 -380.52295 -380.52295 0.00017802227 0.00023750356 0.00011327393 0.0001832893 -380.52295 0 644728 -380.52295 -380.52295 3.8265446e-06 -6.480663e-06 1.3439917e-05 4.5203802e-06 -380.52295 0 Loop time of 2.00981 on 1 procs for 779 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 = -380.522815483 -380.522946668 -380.522946668 Force two-norm initial, final = 0.48606 1.36956e-08 Force max component initial, final = 0.400231 1.17353e-08 Final line search alpha, max atom move = 1 1.17353e-08 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7752 | 1.7752 | 1.7752 | 0.0 | 88.33 Neigh | 0.0075049 | 0.0075049 | 0.0075049 | 0.0 | 0.37 Comm | 0.03312 | 0.03312 | 0.03312 | 0.0 | 1.65 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.05 Other | | 0.1927 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 644728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644728 -380.5459 -380.5459 131.29421 580.2894 -274.44187 88.035088 -380.5459 0 644800 -380.54608 -380.54608 1.6072891 -3.479058 5.1574093 3.143516 -380.54608 0 644900 -380.54608 -380.54608 2.7200466 1.8814056 2.3888107 3.8899236 -380.54608 0 645000 -380.54609 -380.54609 -0.44201903 -0.38439354 -0.5799413 -0.36172225 -380.54609 0 645100 -380.54609 -380.54609 0.015893527 0.095815936 0.053685074 -0.10182043 -380.54609 0 645200 -380.54609 -380.54609 -0.017902629 -0.016623444 -0.021165434 -0.015919009 -380.54609 0 645300 -380.54609 -380.54609 -0.00041722487 -0.00048417398 -0.0026171619 0.0018496612 -380.54609 0 645400 -380.54609 -380.54609 1.4192784e-05 6.1452358e-06 4.5994178e-06 3.1833699e-05 -380.54609 0 645500 -380.54609 -380.54609 2.8301835e-07 2.4195148e-07 2.8716026e-07 3.199433e-07 -380.54609 0 645574 -380.54609 -380.54609 4.812476e-09 -1.1504569e-08 8.7322654e-09 1.7209732e-08 -380.54609 0 Loop time of 1.84903 on 1 procs for 846 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 = -380.545896968 -380.546085181 -380.546085181 Force two-norm initial, final = 0.566302 2.29706e-11 Force max component initial, final = 0.506555 1.50243e-11 Final line search alpha, max atom move = 1 1.50243e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6871 | 1.6871 | 1.6871 | 0.0 | 91.24 Neigh | 0.011791 | 0.011791 | 0.011791 | 0.0 | 0.64 Comm | 0.035904 | 0.035904 | 0.035904 | 0.0 | 1.94 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.00099325 | 0.00099325 | 0.00099325 | 0.0 | 0.05 Other | | 0.113 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 645574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645574 -380.54483 -380.54483 186.95205 598.91624 -264.08786 226.02776 -380.54483 0 645600 -380.54512 -380.54512 -9.1563847 23.376378 -26.019515 -24.826017 -380.54512 0 645700 -380.54516 -380.54516 9.0290392 18.467495 0.046091357 8.5735314 -380.54516 0 645800 -380.54517 -380.54517 0.38244661 1.712711 1.8877095 -2.4530806 -380.54517 0 645900 -380.54517 -380.54517 1.6875146 1.8861488 0.74356837 2.4328267 -380.54517 0 646000 -380.54517 -380.54517 -0.0090420591 -0.062297568 0.033553801 0.0016175898 -380.54517 0 646100 -380.54517 -380.54517 -0.0043069183 0.017059475 -0.013335791 -0.016644439 -380.54517 0 646150 -380.54517 -380.54517 -0.0026590159 -0.0015024719 -0.0041384951 -0.0023360807 -380.54517 0 Loop time of 1.32144 on 1 procs for 576 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 = -380.544831243 -380.545166222 -380.545166222 Force two-norm initial, final = 0.606334 4.49487e-06 Force max component initial, final = 0.522863 3.61452e-06 Final line search alpha, max atom move = 1 3.61452e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0992 | 1.0992 | 1.0992 | 0.0 | 83.18 Neigh | 0.10469 | 0.10469 | 0.10469 | 0.0 | 7.92 Comm | 0.037569 | 0.037569 | 0.037569 | 0.0 | 2.84 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.05 Other | | 0.07925 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 646150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646150 -380.51948 -380.51948 164.98917 483.19233 -297.76575 309.54092 -380.51948 0 646200 -380.51992 -380.51992 -1.897147 -2.7181777 9.4563258 -12.429589 -380.51992 0 646300 -380.51993 -380.51993 6.7393342 4.4626701 4.4403108 11.315022 -380.51993 0 646400 -380.51993 -380.51993 -0.14088325 -0.37207294 -0.36379763 0.31322081 -380.51993 0 646500 -380.51993 -380.51993 -0.14243294 -0.18623095 -0.18433633 -0.056731553 -380.51993 0 646600 -380.51993 -380.51993 -0.0070446891 -0.018798188 0.008473257 -0.010809136 -380.51993 0 646700 -380.51993 -380.51993 -0.00037348615 -0.00093009492 -0.00038116176 0.00019079824 -380.51993 0 646800 -380.51993 -380.51993 -4.8899187e-05 0.00013342699 -5.2679838e-05 -0.00022744471 -380.51993 0 646900 -380.51993 -380.51993 9.3260419e-08 3.6534631e-07 -1.8224538e-07 9.6680326e-08 -380.51993 0 646938 -380.51993 -380.51993 -3.4000627e-09 -3.7227371e-08 -1.3083834e-08 4.0111017e-08 -380.51993 0 Loop time of 1.61184 on 1 procs for 788 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 = -380.519483189 -380.519931594 -380.519931594 Force two-norm initial, final = 0.567201 6.64098e-11 Force max component initial, final = 0.421892 3.50222e-11 Final line search alpha, max atom move = 1 3.50222e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4603 | 1.4603 | 1.4603 | 0.0 | 90.60 Neigh | 0.025586 | 0.025586 | 0.025586 | 0.0 | 1.59 Comm | 0.031966 | 0.031966 | 0.031966 | 0.0 | 1.98 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.05 Other | | 0.09292 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 646938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646938 -380.46963 -380.46963 108.939 294.4121 -327.80486 360.20976 -380.46963 0 647000 -380.47014 -380.47014 -32.73845 -38.007617 -18.050912 -42.15682 -380.47014 0 647100 -380.47015 -380.47015 -1.2240819 -1.2645012 -1.0793935 -1.3283511 -380.47015 0 647200 -380.47015 -380.47015 0.065077857 0.078716452 0.043193882 0.073323237 -380.47015 0 647300 -380.47015 -380.47015 -0.00016544581 0.00033837798 0.00085396421 -0.0016886796 -380.47015 0 647303 -380.47015 -380.47015 0.00037194309 5.7801501e-05 0.00028738165 0.00077064614 -380.47015 0 Loop time of 1.30539 on 1 procs for 365 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 = -380.469625994 -380.470150621 -380.470150621 Force two-norm initial, final = 0.500763 2.67307e-06 Force max component initial, final = 0.314554 7.02067e-07 Final line search alpha, max atom move = 1 7.02067e-07 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1672 | 1.1672 | 1.1672 | 0.0 | 89.42 Neigh | 0.054189 | 0.054189 | 0.054189 | 0.0 | 4.15 Comm | 0.016438 | 0.016438 | 0.016438 | 0.0 | 1.26 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.03 Other | | 0.06701 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 647303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647303 -380.39624 -380.39624 77.828128 129.07209 -300.74098 405.15327 -380.39624 0 647400 -380.39685 -380.39685 2.9117521 5.6671767 10.711542 -7.643463 -380.39685 0 647500 -380.39686 -380.39686 3.3065827 3.3903779 1.4557066 5.0736637 -380.39686 0 647600 -380.39686 -380.39686 0.64995171 1.3121654 1.4153498 -0.77766007 -380.39686 0 647700 -380.39686 -380.39686 -0.083080154 -0.077683515 -0.0526307 -0.11892625 -380.39686 0 647800 -380.39686 -380.39686 -0.057384563 -0.052800876 -0.036626735 -0.082726079 -380.39686 0 647900 -380.39686 -380.39686 -0.00018193621 -0.00098170759 0.00096182877 -0.00052592982 -380.39686 0 648000 -380.39686 -380.39686 8.5665311e-05 5.2077831e-05 9.0725522e-05 0.00011419258 -380.39686 0 648055 -380.39686 -380.39686 4.6069105e-09 -1.0401079e-06 -1.1943349e-06 2.2482636e-06 -380.39686 0 Loop time of 2.37897 on 1 procs for 752 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 = -380.396237297 -380.39685725 -380.39685725 Force two-norm initial, final = 0.460294 5.25762e-09 Force max component initial, final = 0.353837 1.96321e-09 Final line search alpha, max atom move = 1 1.96321e-09 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0375 | 2.0375 | 2.0375 | 0.0 | 85.64 Neigh | 0.11939 | 0.11939 | 0.11939 | 0.0 | 5.02 Comm | 0.061055 | 0.061055 | 0.061055 | 0.0 | 2.57 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 0.04 Other | | 0.16 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648055 -380.30185 -380.30185 53.455425 -25.906204 -245.09482 431.3673 -380.30185 0 648100 -380.30251 -380.30251 0.1673136 7.3845144 -6.5093203 -0.37325332 -380.30251 0 648200 -380.30256 -380.30256 -0.9922426 0.42529229 -2.4087881 -0.993232 -380.30256 0 648300 -380.30256 -380.30256 -0.00025298224 0.76790068 0.11129837 -0.879958 -380.30256 0 648400 -380.30256 -380.30256 0.0082267566 0.0033451755 0.014532866 0.0068022281 -380.30256 0 648500 -380.30256 -380.30256 -0.0007048029 -0.00067732642 -0.00075557139 -0.00068151089 -380.30256 0 648600 -380.30256 -380.30256 2.7242492e-07 2.0724755e-06 2.440215e-06 -3.6954157e-06 -380.30256 0 648652 -380.30256 -380.30256 1.2368645e-07 4.6126438e-08 -7.1702793e-08 3.966357e-07 -380.30256 0 Loop time of 1.341 on 1 procs for 597 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 = -380.301852415 -380.302558325 -380.302558325 Force two-norm initial, final = 0.441255 3.63844e-10 Force max component initial, final = 0.376761 3.46363e-10 Final line search alpha, max atom move = 1 3.46363e-10 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1414 | 1.1414 | 1.1414 | 0.0 | 85.12 Neigh | 0.078129 | 0.078129 | 0.078129 | 0.0 | 5.83 Comm | 0.034967 | 0.034967 | 0.034967 | 0.0 | 2.61 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.05 Other | | 0.08572 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648652 -380.18956 -380.18956 30.585062 -170.49404 -187.73785 449.98707 -380.18956 0 648700 -380.1904 -380.1904 0.66726862 -6.7960883 0.53414114 8.2637531 -380.1904 0 648800 -380.19043 -380.19043 -3.8002561 -1.0032571 -4.1678402 -6.2296709 -380.19043 0 648900 -380.19043 -380.19043 -0.31001357 -0.72440744 -0.43110749 0.22547421 -380.19043 0 649000 -380.19043 -380.19043 0.013970017 0.011190146 0.011352971 0.019366934 -380.19043 0 649100 -380.19043 -380.19043 -4.1307212e-06 2.1787655e-06 -1.3371276e-05 -1.1996534e-06 -380.19043 0 649152 -380.19043 -380.19043 1.3666368e-05 1.2455278e-05 1.325021e-05 1.5293617e-05 -380.19043 0 Loop time of 1.13121 on 1 procs for 500 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 = -380.189564056 -380.190433477 -380.190433477 Force two-norm initial, final = 0.460865 2.07914e-08 Force max component initial, final = 0.393049 1.33557e-08 Final line search alpha, max atom move = 1 1.33557e-08 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97053 | 0.97053 | 0.97053 | 0.0 | 85.80 Neigh | 0.038046 | 0.038046 | 0.038046 | 0.0 | 3.36 Comm | 0.049315 | 0.049315 | 0.049315 | 0.0 | 4.36 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.05 Other | | 0.07269 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 649152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649152 -380.06276 -380.06276 5.9048733 -315.95472 -148.75685 482.42619 -380.06276 0 649200 -380.06398 -380.06398 -16.392928 -0.68321531 -21.618875 -26.876694 -380.06398 0 649300 -380.06402 -380.06402 -0.99339011 -2.073186 2.422706 -3.3296904 -380.06402 0 649400 -380.06402 -380.06402 0.32534306 1.0951215 0.38171419 -0.50080651 -380.06402 0 649500 -380.06402 -380.06402 0.025063464 0.025281757 0.02306196 0.026846674 -380.06402 0 649600 -380.06402 -380.06402 -0.0074375503 0.00065213015 -0.0016765844 -0.021288197 -380.06402 0 649700 -380.06402 -380.06402 -0.00058962304 0.0010403853 -0.0018757139 -0.00093354046 -380.06402 0 649800 -380.06402 -380.06402 0.00024381812 0.00053188595 0.00013218 6.7388425e-05 -380.06402 0 649900 -380.06402 -380.06402 -2.6692091e-07 2.5232523e-06 -4.4875852e-06 1.1635702e-06 -380.06402 0 649930 -380.06402 -380.06402 -3.0083448e-09 -2.0045566e-08 1.495662e-08 -3.9360881e-09 -380.06402 0 Loop time of 2.08004 on 1 procs for 778 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.06275793 -380.064019764 -380.064019764 Force two-norm initial, final = 0.533253 8.09788e-11 Force max component initial, final = 0.421405 1.75149e-11 Final line search alpha, max atom move = 1 1.75149e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7813 | 1.7813 | 1.7813 | 0.0 | 85.64 Neigh | 0.094568 | 0.094568 | 0.094568 | 0.0 | 4.55 Comm | 0.037537 | 0.037537 | 0.037537 | 0.0 | 1.80 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.012259 | 0.012259 | 0.012259 | 0.0 | 0.59 Other | | 0.1542 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 649930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649930 -379.92541 -379.92541 -17.143996 -445.70153 -122.37649 516.64604 -379.92541 0 650000 -379.92723 -379.92723 -1.861492 -3.2207844 2.644193 -5.0078844 -379.92723 0 650100 -379.92726 -379.92726 1.1083207 -0.31709484 2.3225522 1.3195047 -379.92726 0 650200 -379.92726 -379.92726 0.021887365 0.023055704 0.029706179 0.012900213 -379.92726 0 650217 -379.92726 -379.92726 0.0016507713 0.0082417988 0.0015976252 -0.0048871101 -379.92726 0 Loop time of 0.814006 on 1 procs for 287 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 = -379.925413914 -379.927262976 -379.927262976 Force two-norm initial, final = 0.622258 1.14181e-05 Force max component initial, final = 0.451318 7.2023e-06 Final line search alpha, max atom move = 1 7.2023e-06 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7002 | 0.7002 | 0.7002 | 0.0 | 86.02 Neigh | 0.059527 | 0.059527 | 0.059527 | 0.0 | 7.31 Comm | 0.014894 | 0.014894 | 0.014894 | 0.0 | 1.83 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.04 Other | | 0.03899 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650217 -379.88365 -379.88365 0.079712915 16.78023 -158.96943 142.42834 -379.88365 0 650300 -379.88381 -379.88381 -7.98943 -4.8877864 -10.222122 -8.8583818 -379.88381 0 650400 -379.88381 -379.88381 -3.0556588 -2.2540403 -2.6062073 -4.3067288 -379.88381 0 650500 -379.88381 -379.88381 -0.058555821 -0.80582428 -0.27866579 0.90882261 -379.88381 0 650600 -379.88381 -379.88381 0.024490029 0.065320222 0.010729158 -0.0025792926 -379.88381 0 650700 -379.88381 -379.88381 -0.00040876712 -0.0026672763 -0.0017329234 0.0031738983 -379.88381 0 650800 -379.88381 -379.88381 -0.00010642818 0.00060637102 -0.0012588425 0.00033318696 -379.88381 0 650900 -379.88381 -379.88381 -2.495786e-06 4.7951334e-06 -1.4391246e-05 2.1087543e-06 -379.88381 0 651000 -379.88381 -379.88381 1.1728544e-10 3.0866107e-09 -3.9451533e-09 1.2103989e-09 -379.88381 0 651100 -379.88381 -379.88381 -5.0812833e-09 -2.3231688e-09 -7.9327631e-09 -4.9879181e-09 -379.88381 0 651142 -379.88381 -379.88381 1.5421599e-09 1.2134105e-09 1.961085e-09 1.4519843e-09 -379.88381 0 Loop time of 2.04744 on 1 procs for 925 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 = -379.883653712 -379.883808813 -379.883808813 Force two-norm initial, final = 0.191272 2.79181e-12 Force max component initial, final = 0.138876 1.71341e-12 Final line search alpha, max atom move = 1 1.71341e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.818 | 1.818 | 1.818 | 0.0 | 88.79 Neigh | 0.02066 | 0.02066 | 0.02066 | 0.0 | 1.01 Comm | 0.039555 | 0.039555 | 0.039555 | 0.0 | 1.93 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 0.05 Other | | 0.1679 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 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 : 651142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651142 -379.73248 -379.73248 28.605172 -412.5713 -80.237052 578.62387 -379.73248 0 651200 -379.73543 -379.73543 -36.264211 11.838987 -96.235399 -24.396222 -379.73543 0 651300 -379.7355 -379.7355 2.8269763 2.7654136 0.83336258 4.8821529 -379.7355 0 651400 -379.73551 -379.73551 1.6802453 1.7022931 1.0057776 2.332665 -379.73551 0 651500 -379.73551 -379.73551 -0.042999737 -0.14544513 -0.23986857 0.25631449 -379.73551 0 651600 -379.73551 -379.73551 0.067345515 -0.029314874 0.036010435 0.19534098 -379.73551 0 651700 -379.73551 -379.73551 0.081997255 0.057107663 0.098671459 0.090212643 -379.73551 0 651800 -379.73551 -379.73551 -0.013160891 -0.016110326 0.028399289 -0.051771637 -379.73551 0 651900 -379.73551 -379.73551 0.00032801357 -0.001163916 0.0025752158 -0.000427259 -379.73551 0 652000 -379.73551 -379.73551 5.8709584e-07 5.8681816e-07 3.9549771e-07 7.7897165e-07 -379.73551 0 652100 -379.73551 -379.73551 -1.652312e-09 -1.1931301e-08 2.3425186e-09 4.6318468e-09 -379.73551 0 652173 -379.73551 -379.73551 -1.7619889e-09 -1.0763764e-09 -3.730909e-09 -4.7868135e-10 -379.73551 0 Loop time of 2.95834 on 1 procs for 1031 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.732478161 -379.735506056 -379.735506056 Force two-norm initial, final = 0.64998 3.99447e-12 Force max component initial, final = 0.505501 3.25969e-12 Final line search alpha, max atom move = 1 3.25969e-12 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6309 | 2.6309 | 2.6309 | 0.0 | 88.93 Neigh | 0.039534 | 0.039534 | 0.039534 | 0.0 | 1.34 Comm | 0.062233 | 0.062233 | 0.062233 | 0.0 | 2.10 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.0012722 | 0.0012722 | 0.0012722 | 0.0 | 0.04 Other | | 0.2241 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 652173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652173 -379.59098 -379.59098 96.17087 -300.28901 -2.0816515 590.88327 -379.59098 0 652200 -379.59408 -379.59408 129.20564 100.14281 157.80104 129.67306 -379.59408 0 652300 -379.59445 -379.59445 19.5812 16.905286 33.408958 8.4293559 -379.59445 0 652400 -379.59447 -379.59447 4.3146 3.6114785 5.4161472 3.9161742 -379.59447 0 652500 -379.59448 -379.59448 0.047448811 0.070008701 0.090670614 -0.018332883 -379.59448 0 652600 -379.59448 -379.59448 -0.0022152289 -0.0054831219 -0.0093010636 0.0081384989 -379.59448 0 652700 -379.59448 -379.59448 -0.0019235238 -0.013254752 0.0017657806 0.0057183999 -379.59448 0 652800 -379.59448 -379.59448 -0.00032526666 -0.0074377842 0.0084855999 -0.0020236158 -379.59448 0 652900 -379.59448 -379.59448 0.0037383348 0.0061457371 0.0012943165 0.0037749508 -379.59448 0 652972 -379.59448 -379.59448 8.0041265e-06 2.433952e-05 1.3851564e-06 -1.7122973e-06 -379.59448 0 Loop time of 2.71761 on 1 procs for 799 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.59097675 -379.594477527 -379.594477527 Force two-norm initial, final = 0.608743 2.16892e-08 Force max component initial, final = 0.516298 2.1278e-08 Final line search alpha, max atom move = 1 2.1278e-08 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3136 | 2.3136 | 2.3136 | 0.0 | 85.13 Neigh | 0.12978 | 0.12978 | 0.12978 | 0.0 | 4.78 Comm | 0.080305 | 0.080305 | 0.080305 | 0.0 | 2.95 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.04 Other | | 0.1928 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 116 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652972 -379.4658 -379.4658 163.02996 -184.83384 65.244031 608.6797 -379.4658 0 653000 -379.46912 -379.46912 -3.8990722 68.933307 -26.301717 -54.328807 -379.46912 0 653100 -379.46955 -379.46955 22.803898 49.73278 13.683567 4.9953464 -379.46955 0 653200 -379.46956 -379.46956 -3.5807782 -4.2139422 -6.2736011 -0.25479113 -379.46956 0 653300 -379.46956 -379.46956 -0.095988509 -0.062975881 0.21274282 -0.43773246 -379.46956 0 653400 -379.46956 -379.46956 0.89681331 0.6123318 0.8122424 1.2658657 -379.46956 0 653500 -379.46956 -379.46956 0.078880724 0.13299978 0.072098245 0.031544151 -379.46956 0 653600 -379.46956 -379.46956 -0.010461547 0.044470954 -0.003925684 -0.071929911 -379.46956 0 653700 -379.46956 -379.46956 -0.00016631204 -0.0022973613 -0.0010599021 0.0028583273 -379.46956 0 653718 -379.46956 -379.46956 0.001006691 0.0044111958 -0.022766953 0.02137583 -379.46956 0 Loop time of 1.86146 on 1 procs for 746 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 = -379.465803977 -379.469561209 -379.469561209 Force two-norm initial, final = 0.588241 2.77482e-05 Force max component initial, final = 0.531992 1.99037e-05 Final line search alpha, max atom move = 1 1.99037e-05 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5692 | 1.5692 | 1.5692 | 0.0 | 84.30 Neigh | 0.1613 | 0.1613 | 0.1613 | 0.0 | 8.67 Comm | 0.045624 | 0.045624 | 0.045624 | 0.0 | 2.45 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.04 Other | | 0.08439 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 Neighbor list builds = 137 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653718 -379.36432 -379.36432 206.0368 -117.13506 115.47524 619.77023 -379.36432 0 653800 -379.36792 -379.36792 -7.4272264 -3.432266 -16.588273 -2.2611399 -379.36792 0 653900 -379.36796 -379.36796 -0.26549095 -0.8595645 1.0263086 -0.96321692 -379.36796 0 654000 -379.36796 -379.36796 0.64669745 -0.18309526 1.0765491 1.0466385 -379.36796 0 654100 -379.36796 -379.36796 0.0026066065 0.0085493454 -0.01099899 0.010269464 -379.36796 0 654200 -379.36796 -379.36796 0.0046370864 0.0047529583 0.0053938379 0.0037644631 -379.36796 0 654300 -379.36796 -379.36796 2.7711475e-05 2.6496291e-05 2.5382757e-05 3.1255376e-05 -379.36796 0 654400 -379.36796 -379.36796 2.2335866e-06 7.4624794e-06 -8.0383896e-07 4.2119275e-08 -379.36796 0 654500 -379.36796 -379.36796 1.2851904e-07 1.2454191e-07 3.1029405e-07 -4.9278843e-08 -379.36796 0 654510 -379.36796 -379.36796 -6.8702711e-09 -5.1201577e-09 -1.0791594e-08 -4.6990614e-09 -379.36796 0 Loop time of 2.39992 on 1 procs for 792 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 = -379.364319157 -379.367960735 -379.367960735 Force two-norm initial, final = 0.584547 1.60421e-11 Force max component initial, final = 0.541889 9.43872e-12 Final line search alpha, max atom move = 1 9.43872e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0378 | 2.0378 | 2.0378 | 0.0 | 84.91 Neigh | 0.16466 | 0.16466 | 0.16466 | 0.0 | 6.86 Comm | 0.05515 | 0.05515 | 0.05515 | 0.0 | 2.30 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 0.04 Other | | 0.1411 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35851 ave 35851 max 35851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35851 Ave neighs/atom = 309.06 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 : 654510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654510 -379.28963 -379.28963 170.60607 -203.97485 142.71766 573.07539 -379.28963 0 654600 -379.29232 -379.29232 -2.9024561 18.221252 -16.731539 -10.197081 -379.29232 0 654700 -379.29236 -379.29236 1.177321 1.0770718 1.3293344 1.1255568 -379.29236 0 654800 -379.29236 -379.29236 -2.3784179 -2.5522977 -3.0121481 -1.5708078 -379.29236 0 654900 -379.29236 -379.29236 -0.077677256 -0.33438969 0.28467986 -0.18332194 -379.29236 0 655000 -379.29236 -379.29236 -0.0025080455 -0.00052254014 -0.0044563298 -0.0025452666 -379.29236 0 655100 -379.29236 -379.29236 -9.0192477e-06 -5.9738277e-06 1.0950859e-05 -3.2034774e-05 -379.29236 0 655188 -379.29236 -379.29236 -3.564897e-07 -4.9579071e-07 3.1964833e-07 -8.9332673e-07 -379.29236 0 Loop time of 1.41938 on 1 procs for 678 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 = -379.289634799 -379.292360014 -379.292360014 Force two-norm initial, final = 0.56137 2.68143e-09 Force max component initial, final = 0.50129 7.81377e-10 Final line search alpha, max atom move = 1 7.81377e-10 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2195 | 1.2195 | 1.2195 | 0.0 | 85.92 Neigh | 0.055273 | 0.055273 | 0.055273 | 0.0 | 3.89 Comm | 0.032933 | 0.032933 | 0.032933 | 0.0 | 2.32 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.06 Other | | 0.1107 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 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 : 655188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655188 -379.23839 -379.23839 75.934894 -364.91489 137.80534 454.91422 -379.23839 0 655200 -379.23933 -379.23933 87.62107 145.80304 123.99917 -6.9390015 -379.23933 0 655300 -379.23982 -379.23982 3.0498965 2.1734223 8.0634881 -1.0872208 -379.23982 0 655400 -379.23984 -379.23984 7.43609 12.468254 5.8678691 3.9721465 -379.23984 0 655500 -379.23984 -379.23984 -0.007409124 0.018048797 0.019345639 -0.059621809 -379.23984 0 655600 -379.23984 -379.23984 -0.0097117242 -0.00062489418 -0.021207916 -0.007302362 -379.23984 0 655700 -379.23984 -379.23984 -0.00060582959 -0.00019335356 -0.00097011059 -0.00065402461 -379.23984 0 655800 -379.23984 -379.23984 -0.00013444152 -8.9461901e-05 -0.00016163562 -0.00015222704 -379.23984 0 655900 -379.23984 -379.23984 8.3967179e-09 -3.8683466e-06 3.7056635e-06 1.8787325e-07 -379.23984 0 656000 -379.23984 -379.23984 1.8946604e-08 5.248919e-08 -2.2802078e-08 2.7152699e-08 -379.23984 0 656025 -379.23984 -379.23984 3.3359224e-09 6.9359533e-09 8.216167e-09 -5.1443532e-09 -379.23984 0 Loop time of 2.02516 on 1 procs for 837 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 = -379.238388376 -379.23984049 -379.23984049 Force two-norm initial, final = 0.530547 1.37575e-11 Force max component initial, final = 0.398093 7.1909e-12 Final line search alpha, max atom move = 1 7.1909e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7492 | 1.7492 | 1.7492 | 0.0 | 86.37 Neigh | 0.10638 | 0.10638 | 0.10638 | 0.0 | 5.25 Comm | 0.052285 | 0.052285 | 0.052285 | 0.0 | 2.58 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.0010366 | 0.0010366 | 0.0010366 | 0.0 | 0.05 Other | | 0.116 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 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 : 656025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656025 -379.20808 -379.20808 48.908668 -280.0424 93.934343 332.83406 -379.20808 0 656100 -379.20869 -379.20869 11.943839 37.219727 18.042067 -19.430278 -379.20869 0 656200 -379.20874 -379.20874 1.0127613 0.78682354 0.82814086 1.4233196 -379.20874 0 656300 -379.20874 -379.20874 -0.30167723 -0.30427513 -0.21750308 -0.38325347 -379.20874 0 656400 -379.20874 -379.20874 -0.00064847372 -0.00055168141 0.0045947278 -0.0059884676 -379.20874 0 656500 -379.20874 -379.20874 0.023503963 0.062725992 0.015690982 -0.007905086 -379.20874 0 656600 -379.20874 -379.20874 0.0015422707 0.0023210947 -0.0022905206 0.0045962379 -379.20874 0 656695 -379.20874 -379.20874 3.0417495e-05 -0.001213673 0.00017828252 0.001126643 -379.20874 0 Loop time of 1.87787 on 1 procs for 670 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 = -379.208075209 -379.208738693 -379.208738693 Force two-norm initial, final = 0.392503 1.74386e-06 Force max component initial, final = 0.291341 1.06277e-06 Final line search alpha, max atom move = 1 1.06277e-06 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5583 | 1.5583 | 1.5583 | 0.0 | 82.98 Neigh | 0.15055 | 0.15055 | 0.15055 | 0.0 | 8.02 Comm | 0.050134 | 0.050134 | 0.050134 | 0.0 | 2.67 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.04 Other | | 0.1179 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 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 : 656695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656695 -379.19948 -379.19948 45.164801 -62.982771 23.113836 175.36334 -379.19948 0 656700 -379.19954 -379.19954 -147.41707 -26.865598 -290.44972 -124.93591 -379.19954 0 656800 -379.19964 -379.19964 -4.8863023 -9.5398707 -6.8336704 1.7146342 -379.19964 0 656900 -379.19965 -379.19965 2.2514165 4.1966531 -5.2852724 7.8428687 -379.19965 0 657000 -379.19965 -379.19965 0.054426024 1.8077333 -0.91414416 -0.73031103 -379.19965 0 657100 -379.19965 -379.19965 -0.012875304 -0.0069500223 -0.029983884 -0.0016920048 -379.19965 0 657200 -379.19965 -379.19965 0.0036823414 -0.001974468 0.0076827244 0.0053387679 -379.19965 0 657300 -379.19965 -379.19965 8.5181378e-05 -0.0015862635 -0.0060653622 0.0079071699 -379.19965 0 657370 -379.19965 -379.19965 0.0023174227 0.0056383222 -0.00073771573 0.0020516616 -379.19965 0 Loop time of 1.53544 on 1 procs for 675 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 = -379.199479672 -379.199649061 -379.199649061 Force two-norm initial, final = 0.165911 5.35194e-06 Force max component initial, final = 0.153529 4.93703e-06 Final line search alpha, max atom move = 1 4.93703e-06 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3676 | 1.3676 | 1.3676 | 0.0 | 89.07 Neigh | 0.030943 | 0.030943 | 0.030943 | 0.0 | 2.02 Comm | 0.029911 | 0.029911 | 0.029911 | 0.0 | 1.95 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.05 Other | | 0.106 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35806 ave 35806 max 35806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35806 Ave neighs/atom = 308.672 Neighbor list builds = 39 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 : 657370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657370 -379.21262 -379.21262 34.964495 167.3817 -38.761959 -23.726252 -379.21262 0 657400 -379.21268 -379.21268 -0.06947299 -1.1111173 -1.0118323 1.9145307 -379.21268 0 657500 -379.21269 -379.21269 -0.60551176 -1.2574621 -0.81519641 0.25612326 -379.21269 0 657600 -379.21269 -379.21269 0.75319872 1.3212572 0.5958772 0.34246175 -379.21269 0 657700 -379.21269 -379.21269 -0.016271899 -0.0099897331 -0.030715239 -0.0081107248 -379.21269 0 657800 -379.21269 -379.21269 -5.9097637e-06 -0.00028630333 0.00025709772 1.1476324e-05 -379.21269 0 657900 -379.21269 -379.21269 1.27265e-09 -1.697556e-08 2.9569785e-08 -8.7762744e-09 -379.21269 0 658000 -379.21269 -379.21269 -2.6178827e-09 6.0288845e-10 -1.6116348e-08 7.6598113e-09 -379.21269 0 658048 -379.21269 -379.21269 2.5395282e-09 1.4033705e-08 -5.6238306e-09 -7.9128928e-10 -379.21269 0 Loop time of 2.10335 on 1 procs for 678 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 = -379.212617785 -379.212689142 -379.212689142 Force two-norm initial, final = 0.152771 1.36264e-11 Force max component initial, final = 0.146556 1.22864e-11 Final line search alpha, max atom move = 1 1.22864e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9569 | 1.9569 | 1.9569 | 0.0 | 93.04 Neigh | 0.016315 | 0.016315 | 0.016315 | 0.0 | 0.78 Comm | 0.028741 | 0.028741 | 0.028741 | 0.0 | 1.37 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.04 Other | | 0.1005 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 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 : 658048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658048 -379.2468 -379.2468 -7.5205454 329.73609 -93.862167 -258.43556 -379.2468 0 658100 -379.24728 -379.24728 4.1301484 8.9527245 0.42216348 3.0155572 -379.24728 0 658200 -379.24732 -379.24732 -0.669175 1.6596984 -0.89789218 -2.7693312 -379.24732 0 658300 -379.24732 -379.24732 2.1406118 2.5941923 1.9745751 1.8530682 -379.24732 0 658400 -379.24733 -379.24733 0.029499613 0.1255763 0.11676851 -0.15384597 -379.24733 0 658500 -379.24733 -379.24733 0.0262552 0.050610725 0.023973572 0.0041813034 -379.24733 0 658600 -379.24733 -379.24733 0.00059196784 0.00096761289 0.0016966328 -0.0008883422 -379.24733 0 658700 -379.24733 -379.24733 0.00018307602 0.00078403974 -0.00021093779 -2.3873884e-05 -379.24733 0 658800 -379.24733 -379.24733 4.0672483e-07 -5.5084221e-05 -4.2928077e-05 9.9232472e-05 -379.24733 0 658900 -379.24733 -379.24733 -9.0376019e-08 -2.0020756e-08 -6.4718213e-08 -1.8638909e-07 -379.24733 0 658939 -379.24733 -379.24733 -8.1251003e-08 -1.2214375e-07 -5.2543761e-08 -6.9065499e-08 -379.24733 0 Loop time of 2.16564 on 1 procs for 891 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 = -379.246799311 -379.247325846 -379.247325846 Force two-norm initial, final = 0.378772 1.31954e-10 Force max component initial, final = 0.288711 1.0691e-10 Final line search alpha, max atom move = 1 1.0691e-10 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8843 | 1.8843 | 1.8843 | 0.0 | 87.01 Neigh | 0.076978 | 0.076978 | 0.076978 | 0.0 | 3.55 Comm | 0.068516 | 0.068516 | 0.068516 | 0.0 | 3.16 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.05 Other | | 0.1347 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 658939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658939 -379.30216 -379.30216 -102.50952 324.88328 -122.09564 -510.31621 -379.30216 0 659000 -379.3039 -379.3039 -3.6301993 6.0155897 -4.4978711 -12.408316 -379.3039 0 659100 -379.30395 -379.30395 4.9860079 3.283552 -0.61778674 12.292258 -379.30395 0 659200 -379.30396 -379.30396 -0.31251634 -0.91863655 -1.4313404 1.4124279 -379.30396 0 659300 -379.30396 -379.30396 -0.20470558 -0.34380877 -0.19712282 -0.073185153 -379.30396 0 659400 -379.30396 -379.30396 0.00027772663 0.00094784818 0.0018303659 -0.0019450342 -379.30396 0 659500 -379.30396 -379.30396 1.2497819e-06 -3.7565156e-05 1.0502652e-05 3.0811849e-05 -379.30396 0 659600 -379.30396 -379.30396 7.027992e-08 -1.0636466e-06 4.4022372e-07 8.3426262e-07 -379.30396 0 659700 -379.30396 -379.30396 5.3753553e-09 1.8088622e-10 1.2962556e-08 2.9826239e-09 -379.30396 0 659753 -379.30396 -379.30396 6.2724034e-09 1.0268356e-08 2.7450156e-09 5.8038382e-09 -379.30396 0 Loop time of 1.66999 on 1 procs for 814 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 = -379.302160033 -379.303959136 -379.303959136 Force two-norm initial, final = 0.547593 1.2525e-11 Force max component initial, final = 0.44677 8.98488e-12 Final line search alpha, max atom move = 1 8.98488e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4294 | 1.4294 | 1.4294 | 0.0 | 85.59 Neigh | 0.069026 | 0.069026 | 0.069026 | 0.0 | 4.13 Comm | 0.046668 | 0.046668 | 0.046668 | 0.0 | 2.79 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.05 Other | | 0.1238 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 659753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659753 -379.38335 -379.38335 -264.20155 99.62662 -122.7233 -769.50796 -379.38335 0 659800 -379.38713 -379.38713 -53.012541 -52.104321 -55.350547 -51.582756 -379.38713 0 659900 -379.38748 -379.38748 0.94847935 12.169607 3.8679689 -13.192138 -379.38748 0 660000 -379.38748 -379.38748 0.43922134 -1.6829594 0.24525698 2.7553665 -379.38748 0 660100 -379.38748 -379.38748 -0.1855959 -0.84445425 -1.6197047 1.9073712 -379.38748 0 660200 -379.38748 -379.38748 -0.28048368 -0.29535918 -0.21038905 -0.33570281 -379.38748 0 660300 -379.38748 -379.38748 -0.024521202 -0.015308766 0.0017305538 -0.059985394 -379.38748 0 660400 -379.38748 -379.38748 0.0019773922 0.0049355822 0.0072372932 -0.0062406989 -379.38748 0 660402 -379.38748 -379.38748 -0.0028073581 -0.0019877076 -0.0028987783 -0.0035355883 -379.38748 0 Loop time of 2.11519 on 1 procs for 649 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 = -379.383345494 -379.387483937 -379.387483937 Force two-norm initial, final = 0.702811 5.02528e-06 Force max component initial, final = 0.673483 3.09455e-06 Final line search alpha, max atom move = 1 3.09455e-06 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8009 | 1.8009 | 1.8009 | 0.0 | 85.14 Neigh | 0.095935 | 0.095935 | 0.095935 | 0.0 | 4.54 Comm | 0.068108 | 0.068108 | 0.068108 | 0.0 | 3.22 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0086975 | 0.0086975 | 0.0086975 | 0.0 | 0.41 Other | | 0.1413 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 660402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660402 -379.49698 -379.49698 -330.42893 6.4055554 -98.09698 -899.59538 -379.49698 0 660500 -379.50243 -379.50243 42.529509 49.333149 31.74933 46.50605 -379.50243 0 660600 -379.50248 -379.50248 -6.1757613 -6.1381623 -4.7999343 -7.5891872 -379.50248 0 660700 -379.50248 -379.50248 2.5243965 3.0747638 3.664528 0.83389774 -379.50248 0 660800 -379.50248 -379.50248 -0.12649328 -0.12095078 -0.45064015 0.19211111 -379.50248 0 660900 -379.50248 -379.50248 -0.090009388 -0.042674071 -0.10840895 -0.11894514 -379.50248 0 661000 -379.50248 -379.50248 -0.0026461821 0.00077032686 -0.0052387006 -0.0034701726 -379.50248 0 661061 -379.50248 -379.50248 8.0960021e-05 -2.082613e-05 7.5133418e-05 0.00018857278 -379.50248 0 Loop time of 2.33121 on 1 procs for 659 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 = -379.496982871 -379.502483228 -379.502483228 Force two-norm initial, final = 0.813376 1.83185e-07 Force max component initial, final = 0.786921 1.6496e-07 Final line search alpha, max atom move = 1 1.6496e-07 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8699 | 1.8699 | 1.8699 | 0.0 | 80.21 Neigh | 0.29111 | 0.29111 | 0.29111 | 0.0 | 12.49 Comm | 0.048631 | 0.048631 | 0.048631 | 0.0 | 2.09 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.04 Other | | 0.1206 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 179 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661061 -379.63973 -379.63973 -270.25626 113.28156 -48.663665 -875.38668 -379.63973 0 661100 -379.64457 -379.64457 -3.3800417 -128.10344 -31.684975 149.64829 -379.64457 0 661200 -379.64478 -379.64478 2.4200869 -2.2449554 5.7742275 3.7309886 -379.64478 0 661300 -379.64479 -379.64479 -4.705135 -3.8588576 -4.4312272 -5.8253201 -379.64479 0 661400 -379.64479 -379.64479 0.47206754 0.62969428 0.42786085 0.35864747 -379.64479 0 661500 -379.64479 -379.64479 -0.0098455538 -0.019502959 -0.010800722 0.00076702024 -379.64479 0 661600 -379.64479 -379.64479 0.0014495712 0.0013453371 0.0015069607 0.0014964159 -379.64479 0 661700 -379.64479 -379.64479 -2.9394101e-05 -1.6106574e-05 1.0131225e-05 -8.2206955e-05 -379.64479 0 661800 -379.64479 -379.64479 4.404266e-08 4.923187e-07 4.0588716e-07 -7.6607788e-07 -379.64479 0 661900 -379.64479 -379.64479 6.6423489e-08 1.3753632e-07 1.9610566e-07 -1.3437151e-07 -379.64479 0 661954 -379.64479 -379.64479 -2.2789135e-09 -2.0657809e-09 -3.0905438e-09 -1.6804157e-09 -379.64479 0 Loop time of 2.50127 on 1 procs for 893 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 = -379.639733012 -379.644787025 -379.644787025 Force two-norm initial, final = 0.799019 3.83255e-12 Force max component initial, final = 0.765318 2.70098e-12 Final line search alpha, max atom move = 1 2.70098e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1417 | 2.1417 | 2.1417 | 0.0 | 85.62 Neigh | 0.15178 | 0.15178 | 0.15178 | 0.0 | 6.07 Comm | 0.046308 | 0.046308 | 0.046308 | 0.0 | 1.85 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.01 Modify | 0.0011468 | 0.0011468 | 0.0011468 | 0.0 | 0.05 Other | | 0.1601 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 87 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661954 -379.79993 -379.79993 -154.92414 291.42613 19.030084 -775.22862 -379.79993 0 662000 -379.80374 -379.80374 30.55917 25.085166 20.178011 46.414332 -379.80374 0 662100 -379.8039 -379.8039 -4.9728842 -25.173328 11.658948 -1.4042722 -379.8039 0 662200 -379.8039 -379.8039 3.5278827 4.8499573 1.840469 3.8932217 -379.8039 0 662300 -379.80391 -379.80391 -0.59915665 0.37425862 0.20685638 -2.378585 -379.80391 0 662400 -379.80391 -379.80391 0.027496441 0.0025606308 0.074258432 0.0056702586 -379.80391 0 662500 -379.80391 -379.80391 0.0054223351 0.0082950144 0.0068301905 0.0011418004 -379.80391 0 662600 -379.80391 -379.80391 2.1325908e-05 -0.00048733389 0.00028600921 0.00026530241 -379.80391 0 662700 -379.80391 -379.80391 9.6775226e-08 3.0904374e-06 -3.32861e-06 5.2849824e-07 -379.80391 0 662734 -379.80391 -379.80391 -1.8219978e-08 -3.4096154e-08 -5.3715111e-08 3.315133e-08 -379.80391 0 Loop time of 2.51523 on 1 procs for 780 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.799927251 -379.803906697 -379.803906697 Force two-norm initial, final = 0.750893 6.36583e-11 Force max component initial, final = 0.677478 4.69343e-11 Final line search alpha, max atom move = 1 4.69343e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1902 | 2.1902 | 2.1902 | 0.0 | 87.08 Neigh | 0.14019 | 0.14019 | 0.14019 | 0.0 | 5.57 Comm | 0.052849 | 0.052849 | 0.052849 | 0.0 | 2.10 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0010157 | 0.0010157 | 0.0010157 | 0.0 | 0.04 Other | | 0.1307 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 662734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662734 -379.96457 -379.96457 -42.431687 447.5506 93.981846 -668.82751 -379.96457 0 662800 -379.96747 -379.96747 -9.0704349 31.233619 16.542351 -74.987274 -379.96747 0 662900 -379.96753 -379.96753 2.9449778 3.86134 3.4231372 1.5504561 -379.96753 0 663000 -379.96753 -379.96753 -0.41153463 -0.51350534 -0.71726537 -0.0038331937 -379.96753 0 663100 -379.96753 -379.96753 -0.13405207 0.01059839 0.21214182 -0.62489643 -379.96753 0 663200 -379.96753 -379.96753 0.0028682622 0.0003360664 -0.0014403711 0.0097090913 -379.96753 0 663300 -379.96753 -379.96753 1.2946492e-05 4.9467722e-06 2.3643917e-06 3.1528311e-05 -379.96753 0 663366 -379.96753 -379.96753 -4.1635034e-06 8.244989e-07 -2.9458494e-05 1.6143485e-05 -379.96753 0 Loop time of 1.98792 on 1 procs for 632 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 = -379.964573062 -379.967531974 -379.967531974 Force two-norm initial, final = 0.731126 3.03274e-08 Force max component initial, final = 0.584361 2.57373e-08 Final line search alpha, max atom move = 1 2.57373e-08 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7524 | 1.7524 | 1.7524 | 0.0 | 88.15 Neigh | 0.087799 | 0.087799 | 0.087799 | 0.0 | 4.42 Comm | 0.061426 | 0.061426 | 0.061426 | 0.0 | 3.09 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.04 Other | | 0.08538 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 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 : 663366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663366 -380.12256 -380.12256 4.551081 481.83497 151.83064 -620.01237 -380.12256 0 663400 -380.12469 -380.12469 -51.264329 -88.448279 -66.029516 0.68480771 -380.12469 0 663500 -380.12482 -380.12482 -15.32393 -6.1607635 -14.886741 -24.924286 -380.12482 0 663600 -380.12482 -380.12482 0.41874501 1.2626322 1.9948542 -2.0012514 -380.12482 0 663700 -380.12482 -380.12482 -0.63570996 -0.64102193 -1.1860194 -0.080088601 -380.12482 0 663800 -380.12482 -380.12482 0.0031224075 -0.13385954 0.06665327 0.076573497 -380.12482 0 663900 -380.12482 -380.12482 -0.00065626286 -0.00094907606 0.0002076882 -0.0012274007 -380.12482 0 664000 -380.12482 -380.12482 0.00048494858 0.00064529467 0.00074264317 6.6907903e-05 -380.12482 0 664079 -380.12482 -380.12482 -2.7758051e-06 -1.4334973e-06 -4.2791719e-06 -2.614746e-06 -380.12482 0 Loop time of 1.80018 on 1 procs for 713 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 = -380.122559507 -380.124821523 -380.124821523 Force two-norm initial, final = 0.717095 5.01584e-09 Force max component initial, final = 0.541664 3.73839e-09 Final line search alpha, max atom move = 1 3.73839e-09 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5195 | 1.5195 | 1.5195 | 0.0 | 84.41 Neigh | 0.078846 | 0.078846 | 0.078846 | 0.0 | 4.38 Comm | 0.03605 | 0.03605 | 0.03605 | 0.0 | 2.00 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.05 Other | | 0.1647 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 101 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664079 -380.26689 -380.26689 -48.092321 334.94291 172.12436 -651.34423 -380.26689 0 664100 -380.26861 -380.26861 -13.473214 -41.454496 0.057889744 0.97696401 -380.26861 0 664200 -380.26876 -380.26876 -2.2522117 -4.2893761 -12.24793 9.7806708 -380.26876 0 664300 -380.26877 -380.26877 1.1935497 2.1787619 3.2574929 -1.8556057 -380.26877 0 664400 -380.26877 -380.26877 0.44451271 2.1627374 -0.080904952 -0.74829436 -380.26877 0 664500 -380.26878 -380.26878 0.042156203 -0.17772048 0.081693596 0.2224955 -380.26878 0 664600 -380.26878 -380.26878 -0.3586094 -0.44003089 -0.19703346 -0.43876384 -380.26878 0 664700 -380.26878 -380.26878 -0.00050237258 -0.034062046 0.027600766 0.0049541613 -380.26878 0 664800 -380.26878 -380.26878 -0.010469001 -0.0097158979 -0.0077596491 -0.013931455 -380.26878 0 664900 -380.26878 -380.26878 8.3331555e-06 1.5451121e-05 2.1241093e-05 -1.1692747e-05 -380.26878 0 664917 -380.26878 -380.26878 -6.0042798e-07 -1.0764288e-05 1.1136228e-05 -2.1732243e-06 -380.26878 0 Loop time of 2.0193 on 1 procs for 838 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 = -380.266891856 -380.26877553 -380.26877553 Force two-norm initial, final = 0.672203 1.41069e-08 Force max component initial, final = 0.569022 9.72777e-09 Final line search alpha, max atom move = 1 9.72777e-09 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7562 | 1.7562 | 1.7562 | 0.0 | 86.97 Neigh | 0.078747 | 0.078747 | 0.078747 | 0.0 | 3.90 Comm | 0.052572 | 0.052572 | 0.052572 | 0.0 | 2.60 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.05 Other | | 0.1306 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 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 : 664917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664917 -380.39338 -380.39338 -103.90925 153.57998 199.66439 -664.97213 -380.39338 0 665000 -380.39491 -380.39491 -9.037703 -31.2598 12.85253 -8.7058384 -380.39491 0 665100 -380.39493 -380.39493 2.1524068 1.4597741 0.5852845 4.4121618 -380.39493 0 665200 -380.39493 -380.39493 -0.00077696244 0.53673561 0.3160647 -0.8551312 -380.39493 0 665300 -380.39493 -380.39493 0.019932489 0.14788898 -0.68561932 0.59752781 -380.39493 0 665397 -380.39493 -380.39493 0.0026911797 0.0031775371 0.0024580749 0.0024379269 -380.39493 0 Loop time of 1.42923 on 1 procs for 480 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.393375955 -380.394928785 -380.394928785 Force two-norm initial, final = 0.63244 5.14869e-06 Force max component initial, final = 0.580898 2.77513e-06 Final line search alpha, max atom move = 1 2.77513e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2077 | 1.2077 | 1.2077 | 0.0 | 84.50 Neigh | 0.10119 | 0.10119 | 0.10119 | 0.0 | 7.08 Comm | 0.043002 | 0.043002 | 0.043002 | 0.0 | 3.01 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.04 Other | | 0.07661 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 665397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665397 -380.49778 -380.49778 -129.64351 -12.140264 238.04215 -614.83241 -380.49778 0 665400 -380.49793 -380.49793 56.699076 97.388724 -146.02437 218.73287 -380.49793 0 665500 -380.49901 -380.49901 24.383117 60.049353 25.572068 -12.472071 -380.49901 0 665600 -380.49902 -380.49902 -4.0460056 -1.3538505 -2.4858358 -8.2983304 -380.49902 0 665700 -380.49902 -380.49902 -1.8839422 -2.0406669 -0.55461811 -3.0565416 -380.49902 0 665800 -380.49902 -380.49902 0.017388845 0.025677057 0.017314568 0.0091749095 -380.49902 0 665900 -380.49902 -380.49902 9.6871002e-05 9.1439745e-05 6.0826498e-05 0.00013834676 -380.49902 0 665955 -380.49902 -380.49902 -0.00010655661 0.00027446841 0.00041439264 -0.0010085309 -380.49902 0 Loop time of 1.50301 on 1 procs for 558 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 = -380.497783086 -380.499016521 -380.499016521 Force two-norm initial, final = 0.584646 9.87455e-07 Force max component initial, final = 0.537053 8.81155e-07 Final line search alpha, max atom move = 1 8.81155e-07 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3148 | 1.3148 | 1.3148 | 0.0 | 87.48 Neigh | 0.067656 | 0.067656 | 0.067656 | 0.0 | 4.50 Comm | 0.027221 | 0.027221 | 0.027221 | 0.0 | 1.81 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.04 Other | | 0.09256 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36026 ave 36026 max 36026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36026 Ave neighs/atom = 310.569 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665955 -380.57687 -380.57687 -150.95862 -185.73552 258.83386 -525.9742 -380.57687 0 666000 -380.57772 -380.57772 25.390323 29.677636 9.8479091 36.645424 -380.57772 0 666100 -380.5778 -380.5778 -0.66264464 -1.4075157 -2.3731501 1.7927319 -380.5778 0 666200 -380.5778 -380.5778 -0.58262404 -0.25474726 1.0580879 -2.5512127 -380.5778 0 666300 -380.5778 -380.5778 0.0032582578 0.0078345531 0.008721256 -0.0067810357 -380.5778 0 666400 -380.5778 -380.5778 -0.00018251887 -0.00010484622 0.00027426594 -0.00071697632 -380.5778 0 666500 -380.5778 -380.5778 -6.2954495e-06 -2.8226424e-05 1.2092636e-05 -2.7525597e-06 -380.5778 0 666600 -380.5778 -380.5778 -1.1020586e-06 -2.2095045e-06 -7.7464012e-07 -3.2203115e-07 -380.5778 0 666686 -380.5778 -380.5778 4.8725588e-09 6.5357975e-09 4.0296261e-09 4.0522528e-09 -380.5778 0 Loop time of 1.58298 on 1 procs for 731 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 = -380.576873151 -380.577803736 -380.577803736 Force two-norm initial, final = 0.543728 9.86023e-12 Force max component initial, final = 0.45939 5.70816e-12 Final line search alpha, max atom move = 1 5.70816e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4108 | 1.4108 | 1.4108 | 0.0 | 89.12 Neigh | 0.052959 | 0.052959 | 0.052959 | 0.0 | 3.35 Comm | 0.031542 | 0.031542 | 0.031542 | 0.0 | 1.99 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.05 Other | | 0.08677 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666686 -380.62982 -380.62982 -187.38346 -384.51369 239.28165 -416.91835 -380.62982 0 666700 -380.63034 -380.63034 -58.104694 -71.103594 -42.262536 -60.947951 -380.63034 0 666800 -380.63048 -380.63048 -2.3676452 -1.4620578 -1.2964714 -4.3444065 -380.63048 0 666900 -380.63048 -380.63048 0.081986914 0.045990535 -0.051058305 0.25102851 -380.63048 0 667000 -380.63048 -380.63048 -0.069407332 -0.33794337 0.13743731 -0.0077159415 -380.63048 0 667100 -380.63048 -380.63048 0.028236011 0.015735635 0.033946981 0.035025417 -380.63048 0 667200 -380.63048 -380.63048 0.00011209468 0.00013942184 0.00012622529 7.0636913e-05 -380.63048 0 667300 -380.63048 -380.63048 7.1494996e-06 1.3542328e-05 -1.792942e-05 2.5835591e-05 -380.63048 0 667400 -380.63048 -380.63048 5.0117588e-09 -3.0230344e-08 9.8089129e-09 3.5456707e-08 -380.63048 0 667473 -380.63048 -380.63048 -3.8104258e-10 -1.0410685e-08 1.9703559e-09 7.2972011e-09 -380.63048 0 Loop time of 2.59541 on 1 procs for 787 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 = -380.629820638 -380.630480633 -380.630480633 Force two-norm initial, final = 0.542316 1.7441e-11 Force max component initial, final = 0.364096 9.09225e-12 Final line search alpha, max atom move = 1 9.09225e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1131 | 2.1131 | 2.1131 | 0.0 | 81.42 Neigh | 0.20261 | 0.20261 | 0.20261 | 0.0 | 7.81 Comm | 0.11262 | 0.11262 | 0.11262 | 0.0 | 4.34 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 0.04 Other | | 0.1658 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36074 ave 36074 max 36074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36074 Ave neighs/atom = 310.983 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 : 667473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667473 -380.65806 -380.65806 -200.11133 -536.27154 213.02196 -277.08439 -380.65806 0 667500 -380.65843 -380.65843 -6.865607 4.2773509 -12.227131 -12.647041 -380.65843 0 667600 -380.65846 -380.65846 0.088490532 0.029734616 0.184995 0.050741983 -380.65846 0 667700 -380.65847 -380.65847 0.14491985 -0.042562874 0.24753276 0.22978967 -380.65847 0 667800 -380.65847 -380.65847 0.0057926806 0.0079964101 0.0042021897 0.0051794419 -380.65847 0 667900 -380.65847 -380.65847 -3.561776e-06 -4.326072e-05 4.173841e-05 -9.1630179e-06 -380.65847 0 668000 -380.65847 -380.65847 5.9320325e-08 -2.1088346e-06 3.7492323e-07 1.9118723e-06 -380.65847 0 668100 -380.65847 -380.65847 1.2048901e-10 -9.3513273e-09 5.8432635e-09 3.8695308e-09 -380.65847 0 668156 -380.65847 -380.65847 1.4027864e-10 6.1230451e-09 -2.1800458e-09 -3.5221633e-09 -380.65847 0 Loop time of 2.4684 on 1 procs for 683 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 = -380.658063882 -380.658465253 -380.658465253 Force two-norm initial, final = 0.561651 1.13814e-11 Force max component initial, final = 0.46826 5.3474e-12 Final line search alpha, max atom move = 1 5.3474e-12 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2651 | 2.2651 | 2.2651 | 0.0 | 91.76 Neigh | 0.054003 | 0.054003 | 0.054003 | 0.0 | 2.19 Comm | 0.040123 | 0.040123 | 0.040123 | 0.0 | 1.63 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.03 Other | | 0.1083 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 668156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668156 -380.66251 -380.66251 -135.26453 -541.45532 233.28076 -97.619041 -380.66251 0 668200 -380.66269 -380.66269 -2.3662531 -0.95001306 -6.4344812 0.28573497 -380.66269 0 668300 -380.6627 -380.6627 -0.33559293 0.27505657 -0.15587009 -1.1259653 -380.6627 0 668400 -380.6627 -380.6627 -1.9960463 -2.0773414 -3.1305438 -0.78025374 -380.6627 0 668500 -380.6627 -380.6627 -0.0038380491 -0.0089781233 -0.014969992 0.012433968 -380.6627 0 668600 -380.6627 -380.6627 0.00015091103 0.00013525517 0.00017751135 0.00013996657 -380.6627 0 668700 -380.6627 -380.6627 -8.6637798e-07 4.2758833e-05 -3.6139856e-05 -9.2181116e-06 -380.6627 0 668800 -380.6627 -380.6627 3.3317568e-08 -1.4877822e-07 -2.2636355e-08 2.7136728e-07 -380.6627 0 668829 -380.6627 -380.6627 7.683307e-09 4.0780179e-09 -6.8718146e-09 2.5843718e-08 -380.6627 0 Loop time of 1.58769 on 1 procs for 673 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 = -380.662514979 -380.662697273 -380.662697273 Force two-norm initial, final = 0.522657 3.86301e-11 Force max component initial, final = 0.472716 2.25608e-11 Final line search alpha, max atom move = 1 2.25608e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4112 | 1.4112 | 1.4112 | 0.0 | 88.89 Neigh | 0.044103 | 0.044103 | 0.044103 | 0.0 | 2.78 Comm | 0.028489 | 0.028489 | 0.028489 | 0.0 | 1.79 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.05 Other | | 0.1029 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 668829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668829 -380.64323 -380.64323 -20.324228 -421.45268 276.32362 84.156371 -380.64323 0 668900 -380.64334 -380.64334 -1.1449637 0.44022456 -2.0488295 -1.8262861 -380.64334 0 669000 -380.64334 -380.64334 0.050902969 0.47656011 -0.63220857 0.30835737 -380.64334 0 669100 -380.64334 -380.64334 -0.025895202 -0.026149796 -0.028177672 -0.023358139 -380.64334 0 669200 -380.64334 -380.64334 -0.0016557514 -0.0020629785 -0.0013236947 -0.0015805811 -380.64334 0 669290 -380.64334 -380.64334 5.2615342e-07 2.211025e-06 -1.4236961e-06 7.9113142e-07 -380.64334 0 Loop time of 1.16204 on 1 procs for 461 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.643229626 -380.643342316 -380.643342316 Force two-norm initial, final = 0.446263 2.56407e-09 Force max component initial, final = 0.367913 1.93071e-09 Final line search alpha, max atom move = 1 1.93071e-09 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0429 | 1.0429 | 1.0429 | 0.0 | 89.75 Neigh | 0.010874 | 0.010874 | 0.010874 | 0.0 | 0.94 Comm | 0.019394 | 0.019394 | 0.019394 | 0.0 | 1.67 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.09 Other | | 0.08769 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 669290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669290 -380.60132 -380.60132 113.54949 -242.65395 320.70462 262.59779 -380.60132 0 669300 -380.60147 -380.60147 7.3105715 50.335124 -39.292848 10.88944 -380.60147 0 669400 -380.60152 -380.60152 -0.71089391 2.572694 0.65300206 -5.3583778 -380.60152 0 669500 -380.60153 -380.60153 -0.50364767 4.9343563 -0.074535962 -6.3707633 -380.60153 0 669600 -380.60153 -380.60153 0.0098927777 0.014098892 -0.32249059 0.33807003 -380.60153 0 669700 -380.60153 -380.60153 0.00069000605 0.00037588175 -0.00013787041 0.0018320068 -380.60153 0 669800 -380.60153 -380.60153 4.0081357e-05 5.2811192e-05 -0.00014220927 0.00020964215 -380.60153 0 669900 -380.60153 -380.60153 5.6573898e-06 5.9917394e-06 2.9657367e-06 8.0146932e-06 -380.60153 0 670000 -380.60153 -380.60153 1.2582017e-10 -3.6697007e-09 3.6786455e-09 3.6851574e-10 -380.60153 0 670062 -380.60153 -380.60153 -2.1719822e-09 -3.6287962e-09 4.5475535e-09 -7.4347039e-09 -380.60153 0 Loop time of 1.89102 on 1 procs for 772 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 = -380.601320324 -380.601526156 -380.601526156 Force two-norm initial, final = 0.420738 1.06435e-11 Force max component initial, final = 0.27996 6.48994e-12 Final line search alpha, max atom move = 1 6.48994e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6741 | 1.6741 | 1.6741 | 0.0 | 88.53 Neigh | 0.020959 | 0.020959 | 0.020959 | 0.0 | 1.11 Comm | 0.043447 | 0.043447 | 0.043447 | 0.0 | 2.30 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.05 Other | | 0.1514 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36062 ave 36062 max 36062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36062 Ave neighs/atom = 310.879 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670062 -380.54116 -380.54116 235.2215 -92.419429 342.3522 455.73174 -380.54116 0 670100 -380.54169 -380.54169 -23.445674 -28.371076 -8.3361557 -33.629789 -380.54169 0 670200 -380.54175 -380.54175 -7.2674981 -10.489715 -8.8922447 -2.4205344 -380.54175 0 670300 -380.54175 -380.54175 -0.36094815 -0.13306919 -1.2753826 0.32560735 -380.54175 0 670400 -380.54175 -380.54175 -0.0093601434 0.0010465885 0.09055264 -0.11967966 -380.54175 0 670500 -380.54175 -380.54175 0.00057820518 0.0011348536 0.00096552011 -0.00036575812 -380.54175 0 670600 -380.54175 -380.54175 0.0001068299 0.00020756967 0.00023078149 -0.00011786145 -380.54175 0 670700 -380.54175 -380.54175 7.1996515e-07 9.2107874e-08 1.2249862e-06 8.4280133e-07 -380.54175 0 670776 -380.54175 -380.54175 1.3766431e-09 1.8395184e-08 -2.3833364e-08 9.5681092e-09 -380.54175 0 Loop time of 1.66267 on 1 procs for 714 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 = -380.541162568 -380.541750748 -380.541750748 Force two-norm initial, final = 0.509799 2.77942e-11 Force max component initial, final = 0.397861 2.0807e-11 Final line search alpha, max atom move = 1 2.0807e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3825 | 1.3825 | 1.3825 | 0.0 | 83.15 Neigh | 0.12756 | 0.12756 | 0.12756 | 0.0 | 7.67 Comm | 0.035662 | 0.035662 | 0.035662 | 0.0 | 2.14 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.05 Other | | 0.116 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36026 ave 36026 max 36026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36026 Ave neighs/atom = 310.569 Neighbor list builds = 167 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670776 -380.47118 -380.47118 278.92491 -90.651599 317.24088 610.18544 -380.47118 0 670800 -380.4723 -380.4723 -103.51061 -52.244909 -136.05157 -122.23536 -380.4723 0 670900 -380.47238 -380.47238 -3.5568802 -3.9677867 -3.2229813 -3.4798727 -380.47238 0 671000 -380.47239 -380.47239 -2.0765691 -2.0971077 -2.1075846 -2.025015 -380.47239 0 671100 -380.47239 -380.47239 1.4984653 2.1432461 1.6424305 0.70971929 -380.47239 0 671200 -380.47239 -380.47239 0.083510839 0.069215303 0.071834494 0.10948272 -380.47239 0 671300 -380.47239 -380.47239 0.0023296597 0.0065214104 -0.0011725959 0.0016401645 -380.47239 0 671400 -380.47239 -380.47239 0.0011757968 0.0017092119 0.0013755976 0.00044258081 -380.47239 0 671500 -380.47239 -380.47239 -2.5580152e-06 -4.5255213e-06 -4.1629573e-06 1.014433e-06 -380.47239 0 671600 -380.47239 -380.47239 6.8916205e-09 9.5654652e-09 1.1252867e-08 -1.4347026e-10 -380.47239 0 671611 -380.47239 -380.47239 -1.4406595e-08 -2.2726432e-08 1.1611249e-09 -2.1654479e-08 -380.47239 0 Loop time of 2.70275 on 1 procs for 835 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 = -380.471179702 -380.472385826 -380.472385826 Force two-norm initial, final = 0.616391 2.99437e-11 Force max component initial, final = 0.532782 1.98502e-11 Final line search alpha, max atom move = 1 1.98502e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4226 | 2.4226 | 2.4226 | 0.0 | 89.63 Neigh | 0.054628 | 0.054628 | 0.054628 | 0.0 | 2.02 Comm | 0.049386 | 0.049386 | 0.049386 | 0.0 | 1.83 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.04 Other | | 0.1749 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36010 ave 36010 max 36010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36010 Ave neighs/atom = 310.431 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 : 671611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671611 -380.40081 -380.40081 232.85875 -198.84193 265.09475 632.32342 -380.40081 0 671700 -380.40222 -380.40222 -1.8382247 -4.7269661 -4.5178829 3.7301751 -380.40222 0 671800 -380.40223 -380.40223 -0.45336577 0.75183026 0.18051936 -2.2924469 -380.40223 0 671900 -380.40223 -380.40223 -1.2629139 -1.2684768 -2.1730829 -0.34718197 -380.40223 0 672000 -380.40223 -380.40223 0.31027652 0.090323431 0.43489147 0.40561465 -380.40223 0 672100 -380.40223 -380.40223 0.026567567 -0.0049975554 -0.012569236 0.097269491 -380.40223 0 672200 -380.40223 -380.40223 0.037572678 0.038689688 0.085937779 -0.011909431 -380.40223 0 672300 -380.40223 -380.40223 0.048941973 0.078114184 0.045353086 0.023358649 -380.40223 0 672400 -380.40223 -380.40223 -0.00026286319 -0.00018157491 0.00030509352 -0.00091210818 -380.40223 0 672500 -380.40223 -380.40223 -2.8649495e-06 7.9176267e-07 4.1883357e-06 -1.3574947e-05 -380.40223 0 672591 -380.40223 -380.40223 -2.9337427e-08 3.8257496e-08 -6.4611756e-08 -6.1658021e-08 -380.40223 0 Loop time of 3.09472 on 1 procs for 980 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 = -380.400807305 -380.402232627 -380.402232627 Force two-norm initial, final = 0.635596 9.5436e-11 Force max component initial, final = 0.552214 5.64314e-11 Final line search alpha, max atom move = 1 5.64314e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7924 | 2.7924 | 2.7924 | 0.0 | 90.23 Neigh | 0.050357 | 0.050357 | 0.050357 | 0.0 | 1.63 Comm | 0.043477 | 0.043477 | 0.043477 | 0.0 | 1.40 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.001183 | 0.001183 | 0.001183 | 0.0 | 0.04 Other | | 0.2071 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 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 : 672591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672591 -380.33709 -380.33709 113.24143 -380.69498 198.39152 522.02775 -380.33709 0 672600 -380.33784 -380.33784 -195.08521 -216.16441 -353.442 -15.649229 -380.33784 0 672700 -380.33813 -380.33813 -12.927444 -13.124266 -11.906863 -13.751202 -380.33813 0 672800 -380.33813 -380.33813 0.031327402 -0.030259179 0.14569562 -0.021454232 -380.33813 0 672900 -380.33813 -380.33813 0.015428112 -0.02195588 0.27780341 -0.2095632 -380.33813 0 673000 -380.33813 -380.33813 0.1014854 -0.080379234 0.13806806 0.24676739 -380.33813 0 673100 -380.33813 -380.33813 -0.0016183445 -0.001314549 0.0046463163 -0.0081868007 -380.33813 0 673200 -380.33813 -380.33813 -9.8229361e-07 -7.1541878e-07 -8.971474e-06 6.740012e-06 -380.33813 0 673300 -380.33813 -380.33813 1.4963308e-07 5.2732287e-06 -1.8952054e-06 -2.9291241e-06 -380.33813 0 673361 -380.33813 -380.33813 2.55088e-08 -2.0240987e-07 1.6741671e-07 1.1151956e-07 -380.33813 0 Loop time of 2.09606 on 1 procs for 770 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 = -380.337094234 -380.33812788 -380.33812788 Force two-norm initial, final = 0.598916 2.52308e-10 Force max component initial, final = 0.455967 1.76858e-10 Final line search alpha, max atom move = 1 1.76858e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8906 | 1.8906 | 1.8906 | 0.0 | 90.20 Neigh | 0.032174 | 0.032174 | 0.032174 | 0.0 | 1.53 Comm | 0.034403 | 0.034403 | 0.034403 | 0.0 | 1.64 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.05 Other | | 0.1377 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 673361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673361 -380.28524 -380.28524 24.163514 -421.01548 126.35924 367.14678 -380.28524 0 673400 -380.28574 -380.28574 -42.963578 -57.168708 -41.001422 -30.720604 -380.28574 0 673500 -380.28577 -380.28577 0.16630173 0.67910106 -0.75648596 0.57629011 -380.28577 0 673600 -380.28577 -380.28577 0.10529898 0.46634666 -0.087583718 -0.062866017 -380.28577 0 673700 -380.28577 -380.28577 -0.046152399 0.068145074 -0.094961995 -0.11164028 -380.28577 0 673800 -380.28577 -380.28577 0.0015103584 0.0033402136 -0.0015946583 0.0027855198 -380.28577 0 673900 -380.28577 -380.28577 0.0023304009 0.0021733907 0.002805691 0.002012121 -380.28577 0 674000 -380.28577 -380.28577 0.00012689816 -0.00078996519 0.00078811463 0.00038254504 -380.28577 0 674100 -380.28577 -380.28577 -4.0762951e-06 -2.4111882e-06 -9.6558026e-07 -8.852117e-06 -380.28577 0 674200 -380.28577 -380.28577 3.2449329e-09 -2.8770917e-08 1.6648658e-08 2.1857058e-08 -380.28577 0 674300 -380.28577 -380.28577 8.5379111e-10 -7.6243689e-09 8.6342214e-09 1.5515208e-09 -380.28577 0 674328 -380.28577 -380.28577 -6.209216e-09 -1.2017761e-08 1.1818806e-09 -7.7917675e-09 -380.28577 0 Loop time of 2.06247 on 1 procs for 967 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 = -380.285239426 -380.285774909 -380.285774909 Force two-norm initial, final = 0.504948 1.27917e-11 Force max component initial, final = 0.36777 1.05009e-11 Final line search alpha, max atom move = 1 1.05009e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8268 | 1.8268 | 1.8268 | 0.0 | 88.57 Neigh | 0.044382 | 0.044382 | 0.044382 | 0.0 | 2.15 Comm | 0.043391 | 0.043391 | 0.043391 | 0.0 | 2.10 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.016871 | 0.016871 | 0.016871 | 0.0 | 0.82 Other | | 0.1308 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 674328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674328 -380.25202 -380.25202 -8.4871566 -272.08797 54.045165 192.58133 -380.25202 0 674400 -380.25219 -380.25219 0.24661994 2.9518935 -3.5375637 1.32553 -380.25219 0 674500 -380.25219 -380.25219 0.3856764 0.27147955 0.60252248 0.28302718 -380.25219 0 674600 -380.25219 -380.25219 -0.012315924 -0.028630541 -0.036704765 0.028387536 -380.25219 0 674700 -380.25219 -380.25219 -6.0590786e-06 -8.2961081e-08 2.9986216e-05 -4.808049e-05 -380.25219 0 674800 -380.25219 -380.25219 7.754675e-08 -8.3480308e-08 3.5145085e-07 -3.533029e-08 -380.25219 0 674886 -380.25219 -380.25219 6.6716796e-09 4.8577426e-09 8.6658295e-09 6.4914668e-09 -380.25219 0 Loop time of 1.31713 on 1 procs for 558 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 = -380.252023435 -380.252187574 -380.252187574 Force two-norm initial, final = 0.297173 1.34552e-11 Force max component initial, final = 0.237684 7.56977e-12 Final line search alpha, max atom move = 1 7.56977e-12 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1628 | 1.1628 | 1.1628 | 0.0 | 88.28 Neigh | 0.013278 | 0.013278 | 0.013278 | 0.0 | 1.01 Comm | 0.024884 | 0.024884 | 0.024884 | 0.0 | 1.89 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.05 Other | | 0.1154 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 674886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674886 -380.24245 -380.24245 -32.3097 -62.452649 -23.483543 -10.992908 -380.24245 0 674900 -380.24247 -380.24247 -30.239361 -33.629063 -15.665759 -41.423261 -380.24247 0 675000 -380.24247 -380.24247 -0.037046495 -0.69086289 -0.033355702 0.6130791 -380.24247 0 675100 -380.24247 -380.24247 0.0739517 0.12222553 -0.079647222 0.17927679 -380.24247 0 675200 -380.24247 -380.24247 0.063468744 0.043155603 0.10064925 0.046601376 -380.24247 0 675300 -380.24247 -380.24247 -1.1842739e-05 -1.1249746e-05 3.5248351e-06 -2.7803306e-05 -380.24247 0 675400 -380.24247 -380.24247 2.5514962e-08 3.6049537e-08 1.4775569e-08 2.571978e-08 -380.24247 0 675418 -380.24247 -380.24247 4.127892e-09 2.8193301e-09 1.3427804e-09 8.2215654e-09 -380.24247 0 Loop time of 1.06682 on 1 procs for 532 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.242448174 -380.242474536 -380.242474536 Force two-norm initial, final = 0.0607993 9.15213e-12 Force max component initial, final = 0.0545561 7.18182e-12 Final line search alpha, max atom move = 1 7.18182e-12 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95753 | 0.95753 | 0.95753 | 0.0 | 89.76 Neigh | 0.0082488 | 0.0082488 | 0.0082488 | 0.0 | 0.77 Comm | 0.02379 | 0.02379 | 0.02379 | 0.0 | 2.23 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.01 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.06 Other | | 0.07644 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 675418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675418 -380.25728 -380.25728 -55.696971 146.06032 -100.6935 -212.45774 -380.25728 0 675500 -380.25748 -380.25748 -11.510194 -8.4192904 -13.694776 -12.416515 -380.25748 0 675600 -380.25748 -380.25748 -0.1057068 -0.12303564 -0.010560239 -0.18352451 -380.25748 0 675700 -380.25748 -380.25748 -0.044349787 -0.21501321 0.23711637 -0.15515252 -380.25748 0 675800 -380.25748 -380.25748 8.6874704e-05 0.0001867103 1.6890671e-06 7.2224741e-05 -380.25748 0 675828 -380.25748 -380.25748 0.0030454125 0.0027041985 0.0031217876 0.0033102514 -380.25748 0 Loop time of 1.36058 on 1 procs for 410 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 = -380.257280044 -380.257482152 -380.257482152 Force two-norm initial, final = 0.245617 4.62941e-06 Force max component initial, final = 0.18559 2.89179e-06 Final line search alpha, max atom move = 1 2.89179e-06 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.218 | 1.218 | 1.218 | 0.0 | 89.52 Neigh | 0.031294 | 0.031294 | 0.031294 | 0.0 | 2.30 Comm | 0.027911 | 0.027911 | 0.027911 | 0.0 | 2.05 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.04 Other | | 0.08277 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 675828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675828 -380.29334 -380.29334 -93.796306 283.76475 -174.72862 -390.42504 -380.29334 0 675900 -380.29394 -380.29394 -13.231416 -15.092329 -15.064719 -9.5371995 -380.29394 0 676000 -380.29397 -380.29397 3.0946398 2.7502134 -0.11274442 6.6464505 -380.29397 0 676100 -380.29397 -380.29397 -1.3633989 -0.98958282 -2.2829459 -0.8176681 -380.29397 0 676200 -380.29397 -380.29397 0.0067604696 -0.0088095283 0.059387266 -0.030296329 -380.29397 0 676300 -380.29397 -380.29397 -0.0024962993 -0.0077115847 -0.006453191 0.0066758779 -380.29397 0 676400 -380.29397 -380.29397 0.011138361 0.012226184 0.028051615 -0.0068627158 -380.29397 0 676500 -380.29397 -380.29397 -0.0035489304 -0.0039884407 -0.0062176208 -0.00044072976 -380.29397 0 676600 -380.29397 -380.29397 -3.3679852e-06 -0.00028998915 0.00027536326 4.5219322e-06 -380.29397 0 676700 -380.29397 -380.29397 2.2076406e-07 -5.513456e-07 1.0887578e-06 1.2487999e-07 -380.29397 0 676800 -380.29397 -380.29397 -7.3651845e-08 -8.1722903e-08 -8.3619276e-08 -5.5613356e-08 -380.29397 0 676837 -380.29397 -380.29397 2.7011827e-09 3.4814113e-10 3.7633279e-09 3.9920792e-09 -380.29397 0 Loop time of 2.29011 on 1 procs for 1009 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 = -380.293339865 -380.293968217 -380.293968217 Force two-norm initial, final = 0.454779 5.46775e-12 Force max component initial, final = 0.341033 3.48745e-12 Final line search alpha, max atom move = 1 3.48745e-12 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9586 | 1.9586 | 1.9586 | 0.0 | 85.53 Neigh | 0.050406 | 0.050406 | 0.050406 | 0.0 | 2.20 Comm | 0.074624 | 0.074624 | 0.074624 | 0.0 | 3.26 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0012414 | 0.0012414 | 0.0012414 | 0.0 | 0.05 Other | | 0.205 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 676837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676837 -380.34595 -380.34595 -191.42869 229.9949 -250.87009 -553.4109 -380.34595 0 676900 -380.34713 -380.34713 -10.639409 -17.417207 -12.91302 -1.5879996 -380.34713 0 677000 -380.34717 -380.34717 7.6981439 2.0622868 5.4114436 15.620701 -380.34717 0 677100 -380.34717 -380.34717 -0.21488416 -0.33453955 1.0285511 -1.338664 -380.34717 0 677200 -380.34717 -380.34717 0.10482912 0.099298563 0.12253111 0.092657693 -380.34717 0 677300 -380.34717 -380.34717 -0.0056803674 -0.0026240552 -0.0054437272 -0.0089733198 -380.34717 0 677400 -380.34717 -380.34717 -0.0012555938 -0.00053120695 -0.0033820386 0.00014646412 -380.34717 0 677500 -380.34717 -380.34717 -0.00010916919 -0.00017188075 -9.5594899e-05 -6.0031912e-05 -380.34717 0 677600 -380.34717 -380.34717 -1.2601477e-06 -1.9433373e-06 -1.8593336e-06 2.2227666e-08 -380.34717 0 677700 -380.34717 -380.34717 1.4024277e-08 -1.3067034e-08 -2.2298444e-08 7.7438309e-08 -380.34717 0 677778 -380.34717 -380.34717 2.0426235e-09 2.2325068e-09 1.7540627e-09 2.141301e-09 -380.34717 0 Loop time of 2.86126 on 1 procs for 941 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.345950436 -380.347168101 -380.347168101 Force two-norm initial, final = 0.577887 3.66168e-12 Force max component initial, final = 0.483356 1.94924e-12 Final line search alpha, max atom move = 1 1.94924e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4421 | 2.4421 | 2.4421 | 0.0 | 85.35 Neigh | 0.1547 | 0.1547 | 0.1547 | 0.0 | 5.41 Comm | 0.086102 | 0.086102 | 0.086102 | 0.0 | 3.01 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.001076 | 0.001076 | 0.001076 | 0.0 | 0.04 Other | | 0.1771 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 Neighbor list builds = 118 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677778 -380.41044 -380.41044 -271.17012 134.64042 -319.34609 -628.80471 -380.41044 0 677800 -380.41171 -380.41171 -26.032902 -61.826226 2.8545089 -19.126989 -380.41171 0 677900 -380.41192 -380.41192 -4.0906473 -1.359671 -6.2065593 -4.7057117 -380.41192 0 678000 -380.41192 -380.41192 -0.59079429 -2.6199713 1.4841784 -0.63659003 -380.41192 0 678100 -380.41192 -380.41192 -0.094674667 -0.48122245 -0.82802326 1.0252217 -380.41192 0 678200 -380.41192 -380.41192 0.0080568932 0.10447961 0.34515561 -0.42546454 -380.41192 0 678300 -380.41192 -380.41192 0.011236181 0.0092572552 0.010157132 0.014294155 -380.41192 0 678400 -380.41192 -380.41192 -3.8342721e-05 -2.4044092e-05 3.2202964e-05 -0.00012318704 -380.41192 0 678500 -380.41192 -380.41192 -4.3203423e-06 -5.5275797e-06 -2.9329034e-06 -4.5005438e-06 -380.41192 0 678504 -380.41192 -380.41192 1.0169534e-06 1.4992028e-06 4.7204738e-07 1.0796101e-06 -380.41192 0 Loop time of 2.43327 on 1 procs for 726 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.410443956 -380.41191973 -380.41191973 Force two-norm initial, final = 0.639248 1.80439e-09 Force max component initial, final = 0.549116 1.30873e-09 Final line search alpha, max atom move = 1 1.30873e-09 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1043 | 2.1043 | 2.1043 | 0.0 | 86.48 Neigh | 0.12204 | 0.12204 | 0.12204 | 0.0 | 5.02 Comm | 0.079506 | 0.079506 | 0.079506 | 0.0 | 3.27 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.04 Other | | 0.1264 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 678504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678504 -380.47825 -380.47825 -267.36072 120.55998 -377.22149 -545.42064 -380.47825 0 678600 -380.47925 -380.47925 -22.651593 -22.232892 -28.172695 -17.549193 -380.47925 0 678700 -380.47926 -380.47926 1.5599955 3.0062297 -0.92935247 2.6031093 -380.47926 0 678800 -380.47926 -380.47926 -0.10391465 -0.022838127 -0.21439608 -0.074509728 -380.47926 0 678900 -380.47926 -380.47926 -0.22419911 -0.67788607 -0.0047668243 0.010055566 -380.47926 0 679000 -380.47926 -380.47926 -0.0071703561 -0.0031200569 -0.0069391212 -0.01145189 -380.47926 0 679100 -380.47926 -380.47926 7.7222287e-05 -0.00037740382 0.00030049798 0.0003085727 -380.47926 0 679200 -380.47926 -380.47926 -1.9998376e-06 1.9517755e-05 4.7301093e-07 -2.5990279e-05 -380.47926 0 679300 -380.47926 -380.47926 4.5240337e-08 3.2067376e-08 6.6076055e-08 3.7577581e-08 -380.47926 0 679346 -380.47926 -380.47926 1.3422303e-08 2.1943294e-08 1.3588595e-08 4.7350191e-09 -380.47926 0 Loop time of 2.14991 on 1 procs for 842 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 = -380.47825378 -380.479261753 -380.479261753 Force two-norm initial, final = 0.597707 2.31794e-11 Force max component initial, final = 0.4762 1.91513e-11 Final line search alpha, max atom move = 1 1.91513e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8642 | 1.8642 | 1.8642 | 0.0 | 86.71 Neigh | 0.063951 | 0.063951 | 0.063951 | 0.0 | 2.97 Comm | 0.043751 | 0.043751 | 0.043751 | 0.0 | 2.03 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0012059 | 0.0012059 | 0.0012059 | 0.0 | 0.06 Other | | 0.1765 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 679346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679346 -380.53728 -380.53728 -166.71143 233.72515 -398.27404 -335.58541 -380.53728 0 679400 -380.53765 -380.53765 2.7042137 -0.038611706 0.93010623 7.2211464 -380.53765 0 679500 -380.53766 -380.53766 -0.26796533 -0.88811852 0.62148441 -0.53726187 -380.53766 0 679600 -380.53766 -380.53766 -0.15599173 0.6445597 -0.47061961 -0.6419153 -380.53766 0 679700 -380.53766 -380.53766 0.0031830469 0.010151176 0.011734087 -0.012336122 -380.53766 0 679800 -380.53766 -380.53766 7.5948311e-05 0.0016241606 0.00092077337 -0.0023170891 -380.53766 0 679900 -380.53766 -380.53766 1.0095224e-05 7.5356245e-06 1.3847471e-05 8.9025767e-06 -380.53766 0 679962 -380.53766 -380.53766 3.3032342e-07 1.459124e-07 4.9777903e-07 3.4727882e-07 -380.53766 0 Loop time of 1.74287 on 1 procs for 616 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.537284919 -380.537661762 -380.537661762 Force two-norm initial, final = 0.501562 5.45675e-10 Force max component initial, final = 0.347663 4.34579e-10 Final line search alpha, max atom move = 1 4.34579e-10 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5645 | 1.5645 | 1.5645 | 0.0 | 89.76 Neigh | 0.033036 | 0.033036 | 0.033036 | 0.0 | 1.90 Comm | 0.030535 | 0.030535 | 0.030535 | 0.0 | 1.75 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.05 Other | | 0.1138 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 679962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679962 -380.57684 -380.57684 -25.168474 423.23286 -371.82077 -126.91752 -380.57684 0 680000 -380.57699 -380.57699 -19.09284 -21.633521 -8.0599315 -27.585067 -380.57699 0 680100 -380.577 -380.577 -1.7590944 -0.72624704 -3.6655117 -0.88552431 -380.577 0 680200 -380.577 -380.577 -1.1946022 -1.0635534 -1.6537463 -0.86650692 -380.577 0 680300 -380.577 -380.577 -0.0045241373 -0.0067235176 -0.004292339 -0.0025565554 -380.577 0 680400 -380.577 -380.577 -1.2199013e-06 -1.2576244e-06 -1.2530421e-06 -1.1490375e-06 -380.577 0 680500 -380.577 -380.577 -1.8771827e-08 -2.1202081e-08 -3.047066e-09 -3.2066334e-08 -380.577 0 680559 -380.577 -380.577 1.565743e-09 3.6817626e-09 4.7223009e-09 -3.7068345e-09 -380.577 0 Loop time of 1.41237 on 1 procs for 597 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 = -380.576842038 -380.576998624 -380.576998624 Force two-norm initial, final = 0.504388 6.83036e-12 Force max component initial, final = 0.369409 4.12289e-12 Final line search alpha, max atom move = 1 4.12289e-12 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2519 | 1.2519 | 1.2519 | 0.0 | 88.64 Neigh | 0.023007 | 0.023007 | 0.023007 | 0.0 | 1.63 Comm | 0.02893 | 0.02893 | 0.02893 | 0.0 | 2.05 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.05 Other | | 0.1076 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 680559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680559 -380.59181 -380.59181 103.96115 576.98267 -325.46674 60.367514 -380.59181 0 680600 -380.59199 -380.59199 -2.3407338 -3.2216511 1.8977531 -5.6983035 -380.59199 0 680700 -380.59199 -380.59199 0.77029681 -1.4271508 1.7556189 1.9824224 -380.59199 0 680800 -380.59199 -380.59199 -0.011711276 -0.017183844 0.0045850317 -0.022535016 -380.59199 0 680900 -380.59199 -380.59199 -0.071460677 -0.080853111 -0.0061548392 -0.12737408 -380.59199 0 681000 -380.59199 -380.59199 0.025809664 -0.0073960215 0.022730945 0.06209407 -380.59199 0 681100 -380.59199 -380.59199 0.00040032165 0.00012529843 0.0010122615 6.3405048e-05 -380.59199 0 681200 -380.59199 -380.59199 8.4808217e-05 0.00069004174 -0.00041210791 -2.3509173e-05 -380.59199 0 681300 -380.59199 -380.59199 2.6236079e-05 -1.8242326e-06 -1.2594045e-05 9.3126513e-05 -380.59199 0 681370 -380.59199 -380.59199 -2.2636173e-09 -8.6129051e-09 3.0436253e-09 -1.2215719e-09 -380.59199 0 Loop time of 1.92681 on 1 procs for 811 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.591811699 -380.591990183 -380.591990183 Force two-norm initial, final = 0.580977 4.0994e-11 Force max component initial, final = 0.503597 1.28409e-11 Final line search alpha, max atom move = 1 1.28409e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.742 | 1.742 | 1.742 | 0.0 | 90.41 Neigh | 0.0078475 | 0.0078475 | 0.0078475 | 0.0 | 0.41 Comm | 0.037469 | 0.037469 | 0.037469 | 0.0 | 1.94 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 0.05 Other | | 0.1382 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 681370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681370 -380.581 -380.581 195.10298 634.52568 -282.42284 233.20612 -380.581 0 681400 -380.5813 -380.5813 2.7409801 -8.7222092 2.4746145 14.470535 -380.5813 0 681500 -380.58133 -380.58133 0.85436793 -3.6612208 -0.24785197 6.4721765 -380.58133 0 681600 -380.58133 -380.58133 -0.20551494 -0.30465879 0.1750909 -0.48697692 -380.58133 0 681700 -380.58133 -380.58133 -0.31098757 -0.95756366 -0.10893496 0.1335359 -380.58133 0 681800 -380.58133 -380.58133 -0.089197753 -0.1465493 -0.12151135 0.00046739146 -380.58133 0 681900 -380.58133 -380.58133 0.0015106539 0.000947103 0.001901291 0.0016835678 -380.58133 0 682000 -380.58133 -380.58133 9.6515343e-06 1.5304864e-05 4.0272569e-05 -2.662283e-05 -380.58133 0 682100 -380.58133 -380.58133 -3.5632187e-05 -7.500024e-05 -6.5209706e-05 3.3313385e-05 -380.58133 0 682200 -380.58133 -380.58133 -5.7066782e-08 -8.3299388e-08 -5.6283384e-08 -3.1617573e-08 -380.58133 0 682264 -380.58133 -380.58133 2.1597809e-09 4.5488849e-09 1.0666297e-09 8.638281e-10 -380.58133 0 Loop time of 2.05108 on 1 procs for 894 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 = -380.580995149 -380.581333134 -380.581333134 Force two-norm initial, final = 0.641053 5.99751e-12 Force max component initial, final = 0.553859 3.96961e-12 Final line search alpha, max atom move = 1 3.96961e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8162 | 1.8162 | 1.8162 | 0.0 | 88.55 Neigh | 0.041298 | 0.041298 | 0.041298 | 0.0 | 2.01 Comm | 0.044055 | 0.044055 | 0.044055 | 0.0 | 2.15 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.0012381 | 0.0012381 | 0.0012381 | 0.0 | 0.06 Other | | 0.1481 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 682264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682264 -380.54491 -380.54491 218.49226 557.801 -266.84879 364.52457 -380.54491 0 682300 -380.54543 -380.54543 3.178461 22.231799 0.54074969 -13.237166 -380.54543 0 682400 -380.54546 -380.54546 -0.075639381 -0.16593073 0.32536091 -0.38634832 -380.54546 0 682500 -380.54547 -380.54547 -0.0083329905 0.012453593 -0.008307068 -0.029145497 -380.54547 0 682600 -380.54547 -380.54547 0.00086400705 0.0039693713 0.00034711718 -0.0017244673 -380.54547 0 682700 -380.54547 -380.54547 9.8703835e-08 7.0934101e-06 -5.6395272e-07 -6.2333458e-06 -380.54547 0 682800 -380.54547 -380.54547 -3.4224619e-09 -3.1407577e-08 4.2647266e-08 -2.1507075e-08 -380.54547 0 682849 -380.54547 -380.54547 -3.2497986e-09 -1.0683987e-09 -2.2436024e-09 -6.4373948e-09 -380.54547 0 Loop time of 1.56603 on 1 procs for 585 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 = -380.544908296 -380.54546522 -380.54546522 Force two-norm initial, final = 0.629883 6.69111e-12 Force max component initial, final = 0.486956 5.61993e-12 Final line search alpha, max atom move = 1 5.61993e-12 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3805 | 1.3805 | 1.3805 | 0.0 | 88.15 Neigh | 0.03367 | 0.03367 | 0.03367 | 0.0 | 2.15 Comm | 0.02945 | 0.02945 | 0.02945 | 0.0 | 1.88 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.05 Other | | 0.1215 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 682849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682849 -380.4839 -380.4839 168.36146 357.88386 -289.06589 436.26641 -380.4839 0 682900 -380.48458 -380.48458 -72.658277 -86.514828 -87.772314 -43.687689 -380.48458 0 683000 -380.4846 -380.4846 -1.0011889 -1.0364948 -1.671022 -0.29604994 -380.4846 0 683100 -380.48461 -380.48461 0.47961806 0.39915264 0.73394681 0.30575471 -380.48461 0 683200 -380.48461 -380.48461 -0.017958369 -0.022818454 -0.044612748 0.013556094 -380.48461 0 683300 -380.48461 -380.48461 0.0030469325 0.0057243308 0.0056015193 -0.0021850526 -380.48461 0 683400 -380.48461 -380.48461 -1.6618588e-06 -2.1653894e-06 5.9067109e-06 -8.7268979e-06 -380.48461 0 683500 -380.48461 -380.48461 2.7581535e-08 -3.4409235e-07 -3.3104122e-07 7.5787817e-07 -380.48461 0 683546 -380.48461 -380.48461 1.0269307e-08 1.4520457e-08 1.1766202e-08 4.5212627e-09 -380.48461 0 Loop time of 1.77312 on 1 procs for 697 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 = -380.483903247 -380.484605314 -380.484605314 Force two-norm initial, final = 0.558554 2.1953e-11 Force max component initial, final = 0.380921 1.26776e-11 Final line search alpha, max atom move = 1 1.26776e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5685 | 1.5685 | 1.5685 | 0.0 | 88.46 Neigh | 0.051853 | 0.051853 | 0.051853 | 0.0 | 2.92 Comm | 0.035117 | 0.035117 | 0.035117 | 0.0 | 1.98 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00093937 | 0.00093937 | 0.00093937 | 0.0 | 0.05 Other | | 0.1165 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 683546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683546 -380.39849 -380.39849 117.33136 155.31505 -284.7714 481.45042 -380.39849 0 683600 -380.3993 -380.3993 4.3484044 20.126701 16.735232 -23.81672 -380.3993 0 683700 -380.39932 -380.39932 0.54788259 1.1059361 -0.15766242 0.69537415 -380.39932 0 683800 -380.39932 -380.39932 0.38935482 1.0666357 0.01855578 0.082872954 -380.39932 0 683900 -380.39932 -380.39932 -0.54066582 -0.40455124 -0.60624237 -0.61120385 -380.39932 0 684000 -380.39932 -380.39932 0.0049952667 -0.0014002565 -0.020321282 0.036707339 -380.39932 0 684100 -380.39932 -380.39932 0.0079455755 -0.025168561 0.021970118 0.027035169 -380.39932 0 684200 -380.39932 -380.39932 0.0022009612 0.00100981 0.0017960205 0.0037970531 -380.39932 0 684238 -380.39932 -380.39932 1.4476036e-05 7.2179299e-05 -8.0795584e-05 5.2044393e-05 -380.39932 0 Loop time of 1.76089 on 1 procs for 692 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.398493643 -380.399321531 -380.399321531 Force two-norm initial, final = 0.513847 3.04939e-07 Force max component initial, final = 0.42043 8.88359e-08 Final line search alpha, max atom move = 1 8.88359e-08 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5659 | 1.5659 | 1.5659 | 0.0 | 88.93 Neigh | 0.039078 | 0.039078 | 0.039078 | 0.0 | 2.22 Comm | 0.034459 | 0.034459 | 0.034459 | 0.0 | 1.96 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.05 Other | | 0.1204 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 684238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684238 -380.29117 -380.29117 78.543499 -24.154666 -248.92426 508.70942 -380.29117 0 684300 -380.29211 -380.29211 31.368375 23.498135 -24.984505 95.591494 -380.29211 0 684400 -380.29215 -380.29215 1.0654075 1.4469985 0.19926058 1.5499635 -380.29215 0 684500 -380.29215 -380.29215 0.033146897 0.30126359 -0.071733631 -0.13008927 -380.29215 0 684600 -380.29215 -380.29215 -0.020970179 -0.041641221 0.0018825882 -0.023151905 -380.29215 0 684700 -380.29215 -380.29215 1.8842825e-07 1.2426523e-07 5.1330032e-07 -7.2280815e-08 -380.29215 0 684800 -380.29215 -380.29215 -5.8830958e-08 -2.1446042e-07 -1.3682273e-08 5.1649813e-08 -380.29215 0 684823 -380.29215 -380.29215 1.2065251e-07 1.5855712e-07 8.7651735e-08 1.1574866e-07 -380.29215 0 Loop time of 1.25322 on 1 procs for 585 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.291170537 -380.292145884 -380.292145884 Force two-norm initial, final = 0.504197 1.89569e-10 Force max component initial, final = 0.444282 1.38494e-10 Final line search alpha, max atom move = 1 1.38494e-10 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0849 | 1.0849 | 1.0849 | 0.0 | 86.57 Neigh | 0.047467 | 0.047467 | 0.047467 | 0.0 | 3.79 Comm | 0.030257 | 0.030257 | 0.030257 | 0.0 | 2.41 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.06 Other | | 0.08968 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 684823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684823 -380.16573 -380.16573 44.803112 -187.70923 -206.61951 528.73808 -380.16573 0 684900 -380.16693 -380.16693 -7.0961839 0.48429339 -1.6703646 -20.10248 -380.16693 0 685000 -380.16698 -380.16698 -2.2737027 -1.8445712 -4.4742237 -0.50231331 -380.16698 0 685100 -380.16698 -380.16698 -0.19892858 -1.0773291 -0.22194702 0.70249036 -380.16698 0 685200 -380.16698 -380.16698 -0.075529683 -0.40026621 -0.4520495 0.62572666 -380.16698 0 685300 -380.16698 -380.16698 0.0058112293 0.0079522115 0.008523395 0.00095808118 -380.16698 0 685400 -380.16698 -380.16698 0.00025747415 -0.00037070336 -0.00084180679 0.0019849326 -380.16698 0 685418 -380.16698 -380.16698 0.00097791932 0.0010496279 0.00051056182 0.0013735682 -380.16698 0 Loop time of 1.48842 on 1 procs for 595 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 = -380.165727043 -380.166979131 -380.166979131 Force two-norm initial, final = 0.53428 1.57983e-06 Force max component initial, final = 0.461814 1.19943e-06 Final line search alpha, max atom move = 1 1.19943e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2251 | 1.2251 | 1.2251 | 0.0 | 82.31 Neigh | 0.0954 | 0.0954 | 0.0954 | 0.0 | 6.41 Comm | 0.033766 | 0.033766 | 0.033766 | 0.0 | 2.27 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.07 Other | | 0.133 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 685418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685418 -380.02658 -380.02658 5.0117958 -355.82125 -181.54609 552.40272 -380.02658 0 685500 -380.02834 -380.02834 -26.30619 4.1094709 -33.018029 -50.010013 -380.02834 0 685600 -380.02836 -380.02836 -0.0045706315 1.5781684 0.76300534 -2.3548856 -380.02836 0 685700 -380.02836 -380.02836 0.57406843 0.47968615 1.3353948 -0.092875642 -380.02836 0 685800 -380.02836 -380.02836 0.022181439 0.031256708 0.02262278 0.01266483 -380.02836 0 685855 -380.02836 -380.02836 -0.0058734808 -0.0053717413 -0.0079422647 -0.0043064363 -380.02836 0 Loop time of 0.981929 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 = -380.026584388 -380.02836279 -380.02836279 Force two-norm initial, final = 0.611072 9.70547e-06 Force max component initial, final = 0.482517 6.93807e-06 Final line search alpha, max atom move = 1 6.93807e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83712 | 0.83712 | 0.83712 | 0.0 | 85.25 Neigh | 0.04987 | 0.04987 | 0.04987 | 0.0 | 5.08 Comm | 0.024219 | 0.024219 | 0.024219 | 0.0 | 2.47 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.06 Other | | 0.07 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 685855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685855 -379.87896 -379.87896 -12.232162 -456.5996 -148.67894 568.58206 -379.87896 0 685900 -379.88121 -379.88121 -91.157192 -129.8064 -60.46412 -83.201052 -379.88121 0 686000 -379.88138 -379.88138 -13.884795 -33.066645 -24.369431 15.781692 -379.88138 0 686100 -379.88138 -379.88138 2.9265991 2.5282005 2.3526272 3.8989696 -379.88138 0 686200 -379.88139 -379.88139 0.59493901 0.66677789 1.4337652 -0.31572606 -379.88139 0 686300 -379.88139 -379.88139 0.005535125 -0.00052606289 -0.030383913 0.047515351 -379.88139 0 686394 -379.88139 -379.88139 0.00054734112 0.00089202063 -0.00036495986 0.0011149626 -379.88139 0 Loop time of 1.55998 on 1 procs for 539 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 = -379.878957163 -379.88138548 -379.88138548 Force two-norm initial, final = 0.669845 1.95893e-06 Force max component initial, final = 0.496683 9.73698e-07 Final line search alpha, max atom move = 1 9.73698e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2077 | 1.2077 | 1.2077 | 0.0 | 77.42 Neigh | 0.17387 | 0.17387 | 0.17387 | 0.0 | 11.15 Comm | 0.079206 | 0.079206 | 0.079206 | 0.0 | 5.08 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.05 Other | | 0.09836 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 Neighbor list builds = 187 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686394 -379.84307 -379.84307 18.743057 27.290481 -113.50411 142.4428 -379.84307 0 686400 -379.84317 -379.84317 7.625822 -3.7736186 21.281076 5.3700083 -379.84317 0 686500 -379.84322 -379.84322 -4.3411874 -0.72442345 -5.5385554 -6.7605833 -379.84322 0 686600 -379.84322 -379.84322 0.91462064 0.87231511 1.8087762 0.062770627 -379.84322 0 686700 -379.84322 -379.84322 -0.14313727 0.19985632 0.67420393 -1.3034721 -379.84322 0 686800 -379.84322 -379.84322 -0.014247671 -0.030858435 -0.082818422 0.070933844 -379.84322 0 686900 -379.84322 -379.84322 -0.0012493789 -0.00096372709 -0.0011037288 -0.0016806808 -379.84322 0 687000 -379.84322 -379.84322 5.0388842e-06 9.2659947e-06 2.5077166e-05 -1.9226508e-05 -379.84322 0 687031 -379.84322 -379.84322 3.9497461e-05 -6.098495e-05 4.642751e-06 0.00017483458 -379.84322 0 Loop time of 1.60126 on 1 procs for 637 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 = -379.843067666 -379.843219668 -379.843219668 Force two-norm initial, final = 0.165364 1.6218e-07 Force max component initial, final = 0.124442 1.52733e-07 Final line search alpha, max atom move = 1 1.52733e-07 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4041 | 1.4041 | 1.4041 | 0.0 | 87.69 Neigh | 0.01356 | 0.01356 | 0.01356 | 0.0 | 0.85 Comm | 0.042067 | 0.042067 | 0.042067 | 0.0 | 2.63 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.05 Other | | 0.1405 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 687031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687031 -379.68606 -379.68606 46.987756 -383.25669 -82.980347 607.2003 -379.68606 0 687100 -379.68967 -379.68967 2.5136149 -9.4832747 9.8964954 7.1276239 -379.68967 0 687200 -379.6897 -379.6897 2.6514801 2.3444223 2.3503022 3.2597158 -379.6897 0 687300 -379.6897 -379.6897 -0.17907986 -0.40747904 -0.4171025 0.28734195 -379.6897 0 687400 -379.6897 -379.6897 -0.013893991 -0.01652279 -0.017031993 -0.0081271888 -379.6897 0 687500 -379.6897 -379.6897 -0.00011090774 -0.00034600125 7.1678816e-05 -5.8400791e-05 -379.6897 0 687600 -379.6897 -379.6897 1.2743413e-06 -1.9008502e-07 -3.4504984e-06 7.4636074e-06 -379.6897 0 687700 -379.6897 -379.6897 1.980039e-07 5.0440421e-07 -1.3024951e-07 2.1985701e-07 -379.6897 0 687785 -379.6897 -379.6897 -6.0864275e-09 -9.1083083e-09 -6.980997e-09 -2.1699772e-09 -379.6897 0 Loop time of 2.01243 on 1 procs for 754 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 = -379.686057082 -379.689703107 -379.689703107 Force two-norm initial, final = 0.66 1.28107e-11 Force max component initial, final = 0.530491 7.96183e-12 Final line search alpha, max atom move = 1 7.96183e-12 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7987 | 1.7987 | 1.7987 | 0.0 | 89.38 Neigh | 0.053048 | 0.053048 | 0.053048 | 0.0 | 2.64 Comm | 0.047665 | 0.047665 | 0.047665 | 0.0 | 2.37 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.04 Other | | 0.112 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 687785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687785 -379.54283 -379.54283 108.11526 -268.7811 -13.977012 607.1039 -379.54283 0 687800 -379.54613 -379.54613 -156.022 -307.17607 -226.12228 65.232339 -379.54613 0 687900 -379.54682 -379.54682 -18.866355 -20.814086 -2.2705578 -33.514421 -379.54682 0 688000 -379.54684 -379.54684 -2.0559785 -2.696448 -4.8591794 1.3876919 -379.54684 0 688100 -379.54684 -379.54684 -4.3645478 -6.2405037 -4.8066506 -2.0464892 -379.54684 0 688200 -379.54684 -379.54684 0.44767249 0.75786449 1.1681181 -0.58296515 -379.54684 0 688300 -379.54684 -379.54684 -0.0037997434 -0.011062625 -0.023509654 0.023173049 -379.54684 0 688318 -379.54684 -379.54684 0.0039323403 0.0085939705 0.013456107 -0.010253057 -379.54684 0 Loop time of 1.04311 on 1 procs for 533 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 = -379.542829452 -379.546841999 -379.546841999 Force two-norm initial, final = 0.612055 1.72777e-05 Force max component initial, final = 0.530529 1.17615e-05 Final line search alpha, max atom move = 1 1.17615e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86944 | 0.86944 | 0.86944 | 0.0 | 83.35 Neigh | 0.083071 | 0.083071 | 0.083071 | 0.0 | 7.96 Comm | 0.025874 | 0.025874 | 0.025874 | 0.0 | 2.48 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.06 Other | | 0.06398 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 122 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688318 -379.41873 -379.41873 162.4288 -168.11039 38.150331 617.24644 -379.41873 0 688400 -379.42285 -379.42285 -1.7326942 4.8527623 5.4273624 -15.478207 -379.42285 0 688500 -379.42286 -379.42286 4.0394997 -0.37520273 4.3564651 8.1372369 -379.42286 0 688600 -379.42286 -379.42286 0.42143922 0.0061607388 0.4080081 0.85014883 -379.42286 0 688700 -379.42286 -379.42286 -0.0023667341 -0.01085605 -0.02180946 0.025565308 -379.42286 0 688778 -379.42286 -379.42286 -0.0043530997 -0.0037338293 -0.0024497439 -0.0068757257 -379.42286 0 Loop time of 0.955885 on 1 procs for 460 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 = -379.41872919 -379.422858818 -379.422858818 Force two-norm initial, final = 0.589838 1.01265e-05 Force max component initial, final = 0.539572 6.0102e-06 Final line search alpha, max atom move = 1 6.0102e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81135 | 0.81135 | 0.81135 | 0.0 | 84.88 Neigh | 0.068762 | 0.068762 | 0.068762 | 0.0 | 7.19 Comm | 0.021435 | 0.021435 | 0.021435 | 0.0 | 2.24 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.05 Other | | 0.05375 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 Neighbor list builds = 87 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688778 -379.32018 -379.32018 187.7914 -128.49963 69.188722 622.6851 -379.32018 0 688800 -379.32301 -379.32301 -123.16507 -171.73246 -58.968987 -138.79376 -379.32301 0 688900 -379.32394 -379.32394 5.5519364 -36.575592 -32.308323 85.539724 -379.32394 0 689000 -379.32401 -379.32401 0.12013857 -1.2084514 -1.051705 2.6205721 -379.32401 0 689100 -379.32401 -379.32401 0.39753846 0.29564872 0.56615735 0.3308093 -379.32401 0 689144 -379.32401 -379.32401 -0.002442501 0.077083691 -0.035039458 -0.049371736 -379.32401 0 Loop time of 0.784153 on 1 procs for 366 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 = -379.32017994 -379.32401014 -379.32401014 Force two-norm initial, final = 0.58201 9.09168e-05 Force max component initial, final = 0.544562 6.74546e-05 Final line search alpha, max atom move = 1 6.74546e-05 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6233 | 0.6233 | 0.6233 | 0.0 | 79.49 Neigh | 0.09185 | 0.09185 | 0.09185 | 0.0 | 11.71 Comm | 0.019338 | 0.019338 | 0.019338 | 0.0 | 2.47 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.05 Other | | 0.04918 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5956 ave 5956 max 5956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35859 ave 35859 max 35859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35859 Ave neighs/atom = 309.129 Neighbor list builds = 132 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689144 -379.24901 -379.24901 128.17664 -251.88018 74.350868 562.05922 -379.24901 0 689200 -379.25152 -379.25152 -2.7085858 40.11566 7.4501387 -55.691557 -379.25152 0 689300 -379.25163 -379.25163 1.7618136 6.1108335 2.8176206 -3.6430131 -379.25163 0 689400 -379.25163 -379.25163 1.9376163 2.5609124 2.3074839 0.94445269 -379.25163 0 689500 -379.25163 -379.25163 -0.00021486759 0.0023782595 0.0023811564 -0.0054040187 -379.25163 0 689600 -379.25163 -379.25163 -0.0053808904 -0.0085581831 -0.0022817608 -0.0053027273 -379.25163 0 689700 -379.25163 -379.25163 1.1828933e-05 9.3951383e-06 2.2715791e-05 3.3758707e-06 -379.25163 0 689800 -379.25163 -379.25163 -3.5940999e-08 -6.8565198e-06 6.8443671e-06 -9.5670327e-08 -379.25163 0 689900 -379.25163 -379.25163 -7.4101275e-09 6.9549568e-09 -1.0834079e-08 -1.835126e-08 -379.25163 0 689917 -379.25163 -379.25163 -1.0877014e-07 -3.2574365e-08 -2.1562431e-07 -7.8111754e-08 -379.25163 0 Loop time of 1.71701 on 1 procs for 773 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 = -379.249009583 -379.251634411 -379.251634411 Force two-norm initial, final = 0.555568 2.06635e-10 Force max component initial, final = 0.491783 1.8872e-10 Final line search alpha, max atom move = 1 1.8872e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5169 | 1.5169 | 1.5169 | 0.0 | 88.35 Neigh | 0.059099 | 0.059099 | 0.059099 | 0.0 | 3.44 Comm | 0.033202 | 0.033202 | 0.033202 | 0.0 | 1.93 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.05 Other | | 0.1067 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 689917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689917 -379.20053 -379.20053 17.135723 -418.53281 45.466863 424.47312 -379.20053 0 690000 -379.20171 -379.20171 -6.6625203 -8.4506361 -3.8644411 -7.6724837 -379.20171 0 690100 -379.20173 -379.20173 -2.0445782 -1.5132495 -2.7055269 -1.9149581 -379.20173 0 690200 -379.20173 -379.20173 -1.8007821 -0.3003437 -1.5108075 -3.5911951 -379.20173 0 690300 -379.20173 -379.20173 0.59732822 0.26349412 0.60687212 0.92161841 -379.20173 0 690400 -379.20173 -379.20173 0.3744971 0.5123543 0.31749194 0.29364507 -379.20173 0 690500 -379.20173 -379.20173 0.037617843 0.066649405 -0.014060456 0.060264581 -379.20173 0 690600 -379.20173 -379.20173 0.00068360411 0.001893174 -0.00011078465 0.00026842302 -379.20173 0 690700 -379.20173 -379.20173 -1.8912404e-06 -1.3759058e-06 -1.7624104e-06 -2.535405e-06 -379.20173 0 690800 -379.20173 -379.20173 1.4075011e-08 -1.3353865e-08 1.9350587e-08 3.622831e-08 -379.20173 0 690900 -379.20173 -379.20173 -7.6294863e-09 -1.6074066e-08 -1.1074369e-08 4.2599761e-09 -379.20173 0 690981 -379.20173 -379.20173 -2.7634871e-10 -9.4580753e-10 4.7976787e-10 -3.6300648e-10 -379.20173 0 Loop time of 2.08079 on 1 procs for 1064 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 = -379.200527362 -379.2017328 -379.2017328 Force two-norm initial, final = 0.527738 1.44005e-12 Force max component initial, final = 0.371547 8.28291e-13 Final line search alpha, max atom move = 1 8.28291e-13 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.821 | 1.821 | 1.821 | 0.0 | 87.52 Neigh | 0.056043 | 0.056043 | 0.056043 | 0.0 | 2.69 Comm | 0.060004 | 0.060004 | 0.060004 | 0.0 | 2.88 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.001173 | 0.001173 | 0.001173 | 0.0 | 0.06 Other | | 0.1423 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35798 ave 35798 max 35798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35798 Ave neighs/atom = 308.603 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 : 690981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690981 -379.17194 -379.17194 -11.425165 -320.47991 1.6643962 284.54002 -379.17194 0 691000 -379.17227 -379.17227 -0.17479278 6.8919103 26.974207 -34.390496 -379.17227 0 691100 -379.17239 -379.17239 -2.4124176 9.2159036 -4.3209764 -12.13218 -379.17239 0 691200 -379.17239 -379.17239 -0.062125681 0.065575661 0.36692945 -0.61888215 -379.17239 0 691300 -379.17239 -379.17239 0.88050979 0.86890612 0.98179308 0.79083016 -379.17239 0 691400 -379.17239 -379.17239 -0.0035448713 0.022688977 -0.057875927 0.024552335 -379.17239 0 691500 -379.17239 -379.17239 -0.0087449937 -0.0087810101 -0.008169388 -0.0092845829 -379.17239 0 691600 -379.17239 -379.17239 -0.0010792556 -0.00097564374 -0.00087652504 -0.0013855981 -379.17239 0 691700 -379.17239 -379.17239 2.2669093e-07 5.306085e-07 5.7335809e-07 -4.2389382e-07 -379.17239 0 691800 -379.17239 -379.17239 -9.9093837e-08 -2.6248851e-07 -1.5634065e-07 1.2154765e-07 -379.17239 0 691871 -379.17239 -379.17239 -4.1524712e-09 -2.1331974e-09 -3.2489903e-09 -7.075226e-09 -379.17239 0 Loop time of 2.78252 on 1 procs for 890 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 = -379.171940695 -379.17239466 -379.17239466 Force two-norm initial, final = 0.377015 7.59997e-12 Force max component initial, final = 0.280581 6.19341e-12 Final line search alpha, max atom move = 1 6.19341e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5024 | 2.5024 | 2.5024 | 0.0 | 89.93 Neigh | 0.062118 | 0.062118 | 0.062118 | 0.0 | 2.23 Comm | 0.040468 | 0.040468 | 0.040468 | 0.0 | 1.45 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.0011206 | 0.0011206 | 0.0011206 | 0.0 | 0.04 Other | | 0.1762 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 Neighbor list builds = 75 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691871 -379.16432 -379.16432 15.763501 -72.873059 -10.123404 130.28697 -379.16432 0 691900 -379.1644 -379.1644 -23.988348 -34.525397 -25.565678 -11.873967 -379.1644 0 692000 -379.16442 -379.16442 0.96286182 0.10647944 4.3643674 -1.5822614 -379.16442 0 692100 -379.16442 -379.16442 3.3882863 7.5274714 0.074218247 2.5631693 -379.16442 0 692200 -379.16442 -379.16442 -0.57694839 0.25123594 2.7469971 -4.7290782 -379.16442 0 692300 -379.16442 -379.16442 3.2717466 2.2059018 4.5037097 3.1056284 -379.16442 0 692400 -379.16442 -379.16442 -0.1605749 -0.14840032 -0.16761893 -0.16570546 -379.16442 0 692500 -379.16442 -379.16442 -0.0027897103 -0.003686887 -0.0026225129 -0.0020597309 -379.16442 0 692600 -379.16442 -379.16442 2.6638105e-07 8.261814e-07 -2.6007663e-07 2.3303838e-07 -379.16442 0 692700 -379.16442 -379.16442 1.1592955e-08 -8.244306e-08 9.7948845e-08 1.927308e-08 -379.16442 0 692800 -379.16442 -379.16442 5.7852238e-09 6.5313177e-09 2.212094e-09 8.6122596e-09 -379.16442 0 692812 -379.16442 -379.16442 -3.971844e-09 -4.2659877e-09 -6.3457634e-09 -1.3037809e-09 -379.16442 0 Loop time of 2.34128 on 1 procs for 941 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 = -379.164319566 -379.164422302 -379.164422302 Force two-norm initial, final = 0.13208 8.30377e-12 Force max component initial, final = 0.114079 5.55667e-12 Final line search alpha, max atom move = 1 5.55667e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1017 | 2.1017 | 2.1017 | 0.0 | 89.77 Neigh | 0.034505 | 0.034505 | 0.034505 | 0.0 | 1.47 Comm | 0.046324 | 0.046324 | 0.046324 | 0.0 | 1.98 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.01 Modify | 0.0012884 | 0.0012884 | 0.0012884 | 0.0 | 0.06 Other | | 0.1572 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5946 ave 5946 max 5946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 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 : 692812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692812 -379.17814 -379.17814 45.684283 197.47166 -3.6176471 -56.801163 -379.17814 0 692900 -379.17821 -379.17821 -7.2118803 -12.057239 -6.4436305 -3.1347712 -379.17821 0 693000 -379.17821 -379.17821 0.67877445 -0.64609305 1.5843271 1.0980893 -379.17821 0 693100 -379.17821 -379.17821 0.00087153169 0.0036818696 -0.00028559613 -0.00078167841 -379.17821 0 693200 -379.17821 -379.17821 -2.8382672e-06 -0.00038855791 -7.2436749e-05 0.00045247986 -379.17821 0 693300 -379.17821 -379.17821 3.9013408e-08 4.2412603e-08 4.1846348e-08 3.2781273e-08 -379.17821 0 693400 -379.17821 -379.17821 7.1599921e-09 1.9217689e-08 -3.8471145e-09 6.1094015e-09 -379.17821 0 693437 -379.17821 -379.17821 -5.6119544e-09 -1.4164675e-08 2.5919747e-09 -5.2631632e-09 -379.17821 0 Loop time of 1.59554 on 1 procs for 625 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 = -379.178140463 -379.178214094 -379.178214094 Force two-norm initial, final = 0.180546 1.50737e-11 Force max component initial, final = 0.172915 1.24019e-11 Final line search alpha, max atom move = 1 1.24019e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4286 | 1.4286 | 1.4286 | 0.0 | 89.54 Neigh | 0.02744 | 0.02744 | 0.02744 | 0.0 | 1.72 Comm | 0.042825 | 0.042825 | 0.042825 | 0.0 | 2.68 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.05 Other | | 0.09574 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 693437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693437 -379.21261 -379.21261 31.855274 388.32456 -12.561051 -280.19769 -379.21261 0 693500 -379.21308 -379.21308 -4.1125153 5.2320516 -8.4713803 -9.0982172 -379.21308 0 693600 -379.21311 -379.21311 -6.9000893 -2.5060881 -14.634438 -3.5597413 -379.21311 0 693700 -379.21311 -379.21311 -0.52119754 -0.26967324 -1.2485737 -0.04534572 -379.21311 0 693800 -379.21311 -379.21311 -0.0031428573 0.068947795 -0.011391035 -0.066985331 -379.21311 0 693900 -379.21311 -379.21311 0.00032342104 4.5494933e-05 0.00065198958 0.00027277861 -379.21311 0 694000 -379.21311 -379.21311 -6.5072648e-09 -3.9402199e-07 4.3425525e-07 -5.9755063e-08 -379.21311 0 694080 -379.21311 -379.21311 4.0791913e-08 2.5933087e-07 -3.2320628e-08 -1.0463451e-07 -379.21311 0 Loop time of 1.55025 on 1 procs for 643 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 = -379.212608301 -379.213109644 -379.213109644 Force two-norm initial, final = 0.421417 2.47068e-10 Force max component initial, final = 0.340038 2.2701e-10 Final line search alpha, max atom move = 1 2.2701e-10 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3555 | 1.3555 | 1.3555 | 0.0 | 87.44 Neigh | 0.049857 | 0.049857 | 0.049857 | 0.0 | 3.22 Comm | 0.032387 | 0.032387 | 0.032387 | 0.0 | 2.09 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.05 Other | | 0.1116 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35826 ave 35826 max 35826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35826 Ave neighs/atom = 308.845 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 : 694080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694080 -379.26774 -379.26774 -67.790034 381.60687 -47.531032 -537.44594 -379.26774 0 694100 -379.26914 -379.26914 -11.10691 -17.966423 19.000073 -34.35438 -379.26914 0 694200 -379.26954 -379.26954 -9.2899567 -12.590343 -5.6915001 -9.5880267 -379.26954 0 694300 -379.26956 -379.26956 -0.91341273 -1.2859955 0.18543675 -1.6396795 -379.26956 0 694400 -379.26956 -379.26956 1.9301298 3.2696107 0.94502823 1.5757506 -379.26956 0 694500 -379.26956 -379.26956 -0.0044961933 0.14195455 -0.2104112 0.054968073 -379.26956 0 694600 -379.26956 -379.26956 0.010816942 0.0084484534 0.0078318191 0.016170555 -379.26956 0 694700 -379.26956 -379.26956 0.00020535946 -6.4442399e-06 0.0011146832 -0.00049216061 -379.26956 0 694800 -379.26956 -379.26956 1.4602442e-06 0.00036139833 0.00039296294 -0.00074998054 -379.26956 0 694900 -379.26956 -379.26956 -2.3771659e-09 1.0849183e-08 -5.7922849e-09 -1.2188395e-08 -379.26956 0 695000 -379.26956 -379.26956 1.1705085e-08 -6.3045632e-09 2.2241975e-08 1.9177842e-08 -379.26956 0 695019 -379.26956 -379.26956 6.7022479e-10 -6.5269491e-10 3.3388593e-10 2.3294833e-09 -379.26956 0 Loop time of 2.12202 on 1 procs for 939 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.267738779 -379.269558303 -379.269558303 Force two-norm initial, final = 0.584614 4.04131e-12 Force max component initial, final = 0.470576 2.04001e-12 Final line search alpha, max atom move = 1 2.04001e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8391 | 1.8391 | 1.8391 | 0.0 | 86.67 Neigh | 0.10353 | 0.10353 | 0.10353 | 0.0 | 4.88 Comm | 0.046008 | 0.046008 | 0.046008 | 0.0 | 2.17 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.0011227 | 0.0011227 | 0.0011227 | 0.0 | 0.05 Other | | 0.132 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 695019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695019 -379.34863 -379.34863 -247.0921 135.70568 -70.095774 -806.88621 -379.34863 0 695100 -379.35288 -379.35288 -20.869576 24.345644 -58.683185 -28.271188 -379.35288 0 695200 -379.35299 -379.35299 0.22363062 4.3920674 4.4355596 -8.1567351 -379.35299 0 695300 -379.35299 -379.35299 -3.9317893 -5.0447011 -3.1954492 -3.5552175 -379.35299 0 695400 -379.35299 -379.35299 0.12543057 -0.0085025046 0.25307804 0.13171618 -379.35299 0 695500 -379.35299 -379.35299 0.0037037621 0.015029476 0.0063228281 -0.010241017 -379.35299 0 695600 -379.35299 -379.35299 0.0034724175 0.0068147758 0.0019705497 0.0016319271 -379.35299 0 695700 -379.35299 -379.35299 0.00033553393 0.00032114406 0.00068091331 4.544434e-06 -379.35299 0 695725 -379.35299 -379.35299 -0.00027143696 -0.00025246469 -0.00027748365 -0.00028436254 -379.35299 0 Loop time of 1.54101 on 1 procs for 706 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 = -379.348625024 -379.352989588 -379.352989588 Force two-norm initial, final = 0.732848 4.16935e-07 Force max component initial, final = 0.706293 2.48934e-07 Final line search alpha, max atom move = 1 2.48934e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2656 | 1.2656 | 1.2656 | 0.0 | 82.13 Neigh | 0.15251 | 0.15251 | 0.15251 | 0.0 | 9.90 Comm | 0.032631 | 0.032631 | 0.032631 | 0.0 | 2.12 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.05 Other | | 0.08934 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 695725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695725 -379.4629 -379.4629 -332.79166 10.303727 -63.329696 -945.349 -379.4629 0 695800 -379.46875 -379.46875 -13.608838 -69.533627 60.90392 -32.196809 -379.46875 0 695900 -379.4688 -379.4688 1.5475326 -0.58148024 2.3043682 2.9197099 -379.4688 0 696000 -379.4688 -379.4688 -0.6162853 0.0068098327 -1.1845852 -0.67108055 -379.4688 0 696100 -379.4688 -379.4688 -0.13357982 -0.1687529 0.25543134 -0.4874179 -379.4688 0 696200 -379.4688 -379.4688 0.0043542012 -0.012991018 -0.0011497896 0.027203412 -379.4688 0 696300 -379.4688 -379.4688 0.01866495 0.014062864 0.025555242 0.016376745 -379.4688 0 696400 -379.4688 -379.4688 6.7338114e-05 0.00013753731 0.00012097206 -5.6495031e-05 -379.4688 0 696500 -379.4688 -379.4688 -3.8710447e-07 -3.7016285e-07 -4.254385e-07 -3.6571205e-07 -379.4688 0 696570 -379.4688 -379.4688 1.6153666e-09 -1.4196013e-10 -3.636326e-09 8.624386e-09 -379.4688 0 Loop time of 1.61939 on 1 procs for 845 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 = -379.462897338 -379.468803143 -379.468803143 Force two-norm initial, final = 0.849988 1.1202e-11 Force max component initial, final = 0.827047 7.54553e-12 Final line search alpha, max atom move = 1 7.54553e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4326 | 1.4326 | 1.4326 | 0.0 | 88.46 Neigh | 0.044302 | 0.044302 | 0.044302 | 0.0 | 2.74 Comm | 0.036558 | 0.036558 | 0.036558 | 0.0 | 2.26 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.01 Modify | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.06 Other | | 0.1048 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 696570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696570 -379.60794 -379.60794 -287.18687 89.660159 -27.96431 -923.25646 -379.60794 0 696600 -379.61296 -379.61296 -20.879968 6.3030231 -28.986776 -39.95615 -379.61296 0 696700 -379.61343 -379.61343 5.3955831 6.8021073 3.380648 6.0039942 -379.61343 0 696800 -379.61344 -379.61344 -0.013177713 0.16616489 0.13138849 -0.33708652 -379.61344 0 696900 -379.61344 -379.61344 -0.030803366 -0.066758012 -0.012071156 -0.01358093 -379.61344 0 697000 -379.61344 -379.61344 0.011359398 0.098862579 -0.034652037 -0.030132347 -379.61344 0 697100 -379.61344 -379.61344 1.8468356e-06 9.8343757e-06 2.7852472e-05 -3.2146341e-05 -379.61344 0 697200 -379.61344 -379.61344 3.5919392e-06 1.6931372e-05 4.38946e-06 -1.0545015e-05 -379.61344 0 697254 -379.61344 -379.61344 1.6247867e-06 2.2703929e-06 3.366109e-07 2.2673562e-06 -379.61344 0 Loop time of 1.32529 on 1 procs for 684 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 = -379.60794285 -379.613435205 -379.613435205 Force two-norm initial, final = 0.837696 2.82577e-09 Force max component initial, final = 0.80725 1.984e-09 Final line search alpha, max atom move = 1 1.984e-09 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.153 | 1.153 | 1.153 | 0.0 | 87.00 Neigh | 0.057889 | 0.057889 | 0.057889 | 0.0 | 4.37 Comm | 0.030057 | 0.030057 | 0.030057 | 0.0 | 2.27 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.06 Other | | 0.08337 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 697254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697254 -379.7724 -379.7724 -181.46049 253.52767 27.656754 -825.56591 -379.7724 0 697300 -379.77642 -379.77642 32.549725 46.015608 -96.110722 147.74429 -379.77642 0 697400 -379.77683 -379.77683 -0.14030662 16.502244 -5.2557392 -11.667425 -379.77683 0 697500 -379.77685 -379.77685 -0.01378776 -0.33091868 0.31775603 -0.028200637 -379.77685 0 697600 -379.77685 -379.77685 0.16708661 0.36960481 0.31994133 -0.18828632 -379.77685 0 697700 -379.77685 -379.77685 0.17342884 -0.23124095 0.1516358 0.59989167 -379.77685 0 697800 -379.77685 -379.77685 0.0098742338 0.010094964 0.016571945 0.0029557923 -379.77685 0 697856 -379.77685 -379.77685 0.0041674241 -0.0086180197 0.015683014 0.0054372782 -379.77685 0 Loop time of 1.27818 on 1 procs for 602 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 = -379.772403794 -379.776847575 -379.776847575 Force two-norm initial, final = 0.783677 1.64597e-05 Force max component initial, final = 0.721523 1.37037e-05 Final line search alpha, max atom move = 1 1.37037e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0743 | 1.0743 | 1.0743 | 0.0 | 84.05 Neigh | 0.10007 | 0.10007 | 0.10007 | 0.0 | 7.83 Comm | 0.029567 | 0.029567 | 0.029567 | 0.0 | 2.31 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.05 Other | | 0.07346 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 Neighbor list builds = 138 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697856 -379.94349 -379.94349 -74.330118 411.40192 92.996092 -727.38836 -379.94349 0 697900 -379.94686 -379.94686 -2.660117 -13.726203 15.41353 -9.6676774 -379.94686 0 698000 -379.94696 -379.94696 0.22319441 -4.046549 1.5536079 3.1625244 -379.94696 0 698100 -379.94696 -379.94696 0.058569429 -0.360488 0.060642499 0.47555378 -379.94696 0 698200 -379.94696 -379.94696 -0.13762034 0.047852531 -0.067030278 -0.39368326 -379.94696 0 698300 -379.94696 -379.94696 0.026675283 0.045544329 0.05380988 -0.019328359 -379.94696 0 698400 -379.94696 -379.94696 -0.028270515 -0.00076183388 -0.010063632 -0.073986079 -379.94696 0 698500 -379.94696 -379.94696 -0.002908343 0.0030673077 -0.0062941302 -0.0054982066 -379.94696 0 698600 -379.94696 -379.94696 -0.0014186646 -0.0074405989 0.0027244664 0.00046013879 -379.94696 0 698700 -379.94696 -379.94696 -4.9663664e-06 -6.0565494e-06 -3.6405221e-06 -5.2020277e-06 -379.94696 0 698800 -379.94696 -379.94696 -5.5778451e-09 1.4535474e-09 -1.1373438e-09 -1.7049739e-08 -379.94696 0 698853 -379.94696 -379.94696 8.3070086e-09 1.5674544e-08 3.0099391e-08 -2.0852909e-08 -379.94696 0 Loop time of 2.02466 on 1 procs for 997 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 = -379.943492106 -379.946961343 -379.946961343 Force two-norm initial, final = 0.760843 3.49664e-11 Force max component initial, final = 0.635557 2.62977e-11 Final line search alpha, max atom move = 1 2.62977e-11 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7878 | 1.7878 | 1.7878 | 0.0 | 88.30 Neigh | 0.053764 | 0.053764 | 0.053764 | 0.0 | 2.66 Comm | 0.053452 | 0.053452 | 0.053452 | 0.0 | 2.64 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.05 Other | | 0.1283 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 698853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698853 -380.10976 -380.10976 -22.740077 474.36113 148.81892 -691.40028 -380.10976 0 698900 -380.11245 -380.11245 -21.363874 5.4168477 -60.904801 -8.6036698 -380.11245 0 699000 -380.11258 -380.11258 1.3893325 1.2297603 0.47497153 2.4632657 -380.11258 0 699100 -380.11258 -380.11258 -4.7855729 -4.5839543 -4.6564821 -5.1162824 -380.11258 0 699200 -380.11258 -380.11258 0.68487926 0.049310131 -0.74485614 2.7501838 -380.11258 0 699300 -380.11258 -380.11258 -0.0083946537 -0.07207171 0.014050661 0.032837088 -380.11258 0 699400 -380.11258 -380.11258 -6.0761605e-05 -6.3997886e-05 4.2580504e-06 -0.00012254498 -380.11258 0 699500 -380.11258 -380.11258 -3.4054304e-06 -1.0227717e-06 -2.8949835e-06 -6.2985358e-06 -380.11258 0 699600 -380.11258 -380.11258 -3.4741188e-07 -4.8288504e-07 -7.5861759e-07 1.9926697e-07 -380.11258 0 699661 -380.11258 -380.11258 -3.1530475e-09 -3.4002118e-09 -2.9164987e-09 -3.1424318e-09 -380.11258 0 Loop time of 1.92156 on 1 procs for 808 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 = -380.109760865 -380.11257765 -380.11257765 Force two-norm initial, final = 0.765448 5.57579e-12 Force max component initial, final = 0.604044 2.96943e-12 Final line search alpha, max atom move = 1 2.96943e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6864 | 1.6864 | 1.6864 | 0.0 | 87.76 Neigh | 0.077032 | 0.077032 | 0.077032 | 0.0 | 4.01 Comm | 0.037555 | 0.037555 | 0.037555 | 0.0 | 1.95 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.05 Other | | 0.1194 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699661 -380.26325 -380.26325 -72.339674 358.92535 165.85046 -741.79483 -380.26325 0 699700 -380.26564 -380.26564 25.294251 16.523505 37.119469 22.239778 -380.26564 0 699800 -380.26573 -380.26573 4.646101 4.9146341 1.9838873 7.0397814 -380.26573 0 699900 -380.26573 -380.26573 -2.9233962 -3.3659154 -3.3807064 -2.0235667 -380.26573 0 700000 -380.26573 -380.26573 -0.6549018 -1.4491786 0.90247224 -1.4179991 -380.26573 0 700100 -380.26573 -380.26573 -0.062900919 -0.21626808 0.068045284 -0.040479963 -380.26573 0 700114 -380.26573 -380.26573 -0.022549095 0.034916982 -0.090596554 -0.011967713 -380.26573 0 Loop time of 1.04382 on 1 procs for 453 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 = -380.263252518 -380.265729913 -380.265729913 Force two-norm initial, final = 0.75208 8.77289e-05 Force max component initial, final = 0.648042 7.91378e-05 Final line search alpha, max atom move = 1 7.91378e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89992 | 0.89992 | 0.89992 | 0.0 | 86.21 Neigh | 0.056392 | 0.056392 | 0.056392 | 0.0 | 5.40 Comm | 0.022478 | 0.022478 | 0.022478 | 0.0 | 2.15 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.05 Other | | 0.06428 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 700114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700114 -380.39907 -380.39907 -145.89291 155.0774 167.91246 -760.6686 -380.39907 0 700200 -380.40111 -380.40111 -27.010516 -32.052315 -21.206985 -27.77225 -380.40111 0 700300 -380.40111 -380.40111 -2.6797144 -1.3090575 -3.6349729 -3.0951128 -380.40111 0 700400 -380.40111 -380.40111 -0.00068652784 0.025825513 -0.0013853638 -0.026499732 -380.40111 0 700500 -380.40111 -380.40111 -0.0022978396 -0.0028110905 -0.0021722826 -0.0019101459 -380.40111 0 700600 -380.40111 -380.40111 -6.8008291e-06 -3.8887732e-06 -3.0382458e-06 -1.3475468e-05 -380.40111 0 700690 -380.40111 -380.40111 -5.1686426e-08 8.5054218e-08 -1.4718366e-07 -9.2929834e-08 -380.40111 0 Loop time of 1.35539 on 1 procs for 576 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.399073941 -380.401113903 -380.401113903 Force two-norm initial, final = 0.7077 1.91463e-10 Force max component initial, final = 0.664486 1.28546e-10 Final line search alpha, max atom move = 1 1.28546e-10 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.196 | 1.196 | 1.196 | 0.0 | 88.24 Neigh | 0.054283 | 0.054283 | 0.054283 | 0.0 | 4.00 Comm | 0.027432 | 0.027432 | 0.027432 | 0.0 | 2.02 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.05 Other | | 0.07692 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 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 : 700690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700690 -380.51212 -380.51212 -180.34795 -36.990151 191.42035 -695.47405 -380.51212 0 700700 -380.51312 -380.51312 45.653703 73.145564 -158.45869 222.27423 -380.51312 0 700800 -380.51365 -380.51365 1.3070821 1.2996445 1.0203456 1.6012561 -380.51365 0 700900 -380.51365 -380.51365 0.72555684 2.5384209 0.26651706 -0.62826743 -380.51365 0 701000 -380.51365 -380.51365 -0.43274438 -0.57214982 -0.42571804 -0.30036529 -380.51365 0 701100 -380.51365 -380.51365 0.12302922 -0.078904605 0.73478739 -0.28679514 -380.51365 0 701200 -380.51365 -380.51365 0.0072976194 0.0063208917 0.0073877741 0.0081841923 -380.51365 0 701300 -380.51365 -380.51365 0.0014481594 0.0010073853 0.0024650976 0.0008719954 -380.51365 0 701400 -380.51365 -380.51365 0.00062067682 -0.0026343674 0.0035044614 0.00099193646 -380.51365 0 701500 -380.51365 -380.51365 1.4949652e-05 2.2824224e-05 2.5143654e-05 -3.1189227e-06 -380.51365 0 701600 -380.51365 -380.51365 -5.7982297e-10 -8.2107545e-09 -4.0649509e-10 6.8777807e-09 -380.51365 0 701700 -380.51365 -380.51365 -4.763679e-10 1.2613011e-10 -1.0604606e-09 -4.9477324e-10 -380.51365 0 701789 -380.51365 -380.51365 1.6929718e-10 4.2489996e-11 6.1887958e-10 -1.5347804e-10 -380.51365 0 Loop time of 2.23191 on 1 procs for 1099 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 = -380.512116265 -380.513649593 -380.513649593 Force two-norm initial, final = 0.641321 1.8046e-12 Force max component initial, final = 0.607469 5.40405e-13 Final line search alpha, max atom move = 1 5.40405e-13 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9728 | 1.9728 | 1.9728 | 0.0 | 88.39 Neigh | 0.042325 | 0.042325 | 0.042325 | 0.0 | 1.90 Comm | 0.048105 | 0.048105 | 0.048105 | 0.0 | 2.16 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.001231 | 0.001231 | 0.001231 | 0.0 | 0.06 Other | | 0.1672 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36026 ave 36026 max 36026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36026 Ave neighs/atom = 310.569 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701789 -380.5986 -380.5986 -213.48265 -250.33233 205.45884 -595.57446 -380.5986 0 701800 -380.59932 -380.59932 -90.491997 -164.67926 -36.051667 -70.745061 -380.59932 0 701900 -380.59973 -380.59973 -0.56368876 0.15792105 -6.2201579 4.3711706 -380.59973 0 702000 -380.59973 -380.59973 -0.079703942 0.22975929 -0.32557207 -0.14329905 -380.59973 0 702100 -380.59973 -380.59973 0.15919978 0.21663557 0.13550792 0.12545585 -380.59973 0 702200 -380.59973 -380.59973 0.016440014 -0.012077842 0.0029957215 0.058402163 -380.59973 0 702300 -380.59973 -380.59973 -8.180097e-05 -7.0897285e-05 -0.00018029335 5.7877252e-06 -380.59973 0 702400 -380.59973 -380.59973 -8.2135171e-08 3.1173241e-05 -1.624197e-05 -1.5177676e-05 -380.59973 0 702436 -380.59973 -380.59973 4.8114969e-06 4.8619222e-06 3.9330677e-06 5.6395007e-06 -380.59973 0 Loop time of 1.88983 on 1 procs for 647 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 = -380.598604436 -380.599729178 -380.599729178 Force two-norm initial, final = 0.599788 7.50437e-09 Force max component initial, final = 0.520143 4.9259e-09 Final line search alpha, max atom move = 1 4.9259e-09 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6341 | 1.6341 | 1.6341 | 0.0 | 86.47 Neigh | 0.096139 | 0.096139 | 0.096139 | 0.0 | 5.09 Comm | 0.040066 | 0.040066 | 0.040066 | 0.0 | 2.12 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.04 Other | | 0.1186 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36038 ave 36038 max 36038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36038 Ave neighs/atom = 310.672 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 : 702436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702436 -380.65826 -380.65826 -253.1906 -475.89985 190.15869 -473.83064 -380.65826 0 702500 -380.65902 -380.65902 -6.537249 -2.4021159 -13.052272 -4.1573587 -380.65902 0 702600 -380.65904 -380.65904 1.5322886 -1.5658648 1.3350568 4.8276738 -380.65904 0 702700 -380.65904 -380.65904 -1.336376 -0.18366751 -0.61542339 -3.2100371 -380.65904 0 702800 -380.65905 -380.65905 0.23209526 -0.078727869 0.54841594 0.22659772 -380.65905 0 702833 -380.65905 -380.65905 -0.049133553 -0.031317144 -0.071056854 -0.045026661 -380.65905 0 Loop time of 0.934905 on 1 procs for 397 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 = -380.6582613 -380.659045132 -380.659045132 Force two-norm initial, final = 0.614555 9.79932e-05 Force max component initial, final = 0.415561 6.20201e-05 Final line search alpha, max atom move = 1 6.20201e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81209 | 0.81209 | 0.81209 | 0.0 | 86.86 Neigh | 0.034335 | 0.034335 | 0.034335 | 0.0 | 3.67 Comm | 0.026024 | 0.026024 | 0.026024 | 0.0 | 2.78 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.05 Other | | 0.06186 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 702833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702833 -380.69251 -380.69251 -226.65153 -593.83285 211.67301 -297.79475 -380.69251 0 702900 -380.69291 -380.69291 2.3954978 10.996858 17.12353 -20.933895 -380.69291 0 703000 -380.69293 -380.69293 3.7371251 4.238853 5.7527355 1.2197869 -380.69293 0 703100 -380.69293 -380.69293 0.14617248 0.27201637 1.4321652 -1.2656642 -380.69293 0 703200 -380.69293 -380.69293 0.023109662 -0.027216444 -0.011416451 0.10796188 -380.69293 0 703300 -380.69293 -380.69293 -0.026156976 -0.13212398 -0.18645 0.24010305 -380.69293 0 703400 -380.69293 -380.69293 0.0059307307 0.00021461926 0.018621169 -0.0010435959 -380.69293 0 703500 -380.69293 -380.69293 -8.481058e-05 -8.8917064e-05 -0.00013337191 -3.2142768e-05 -380.69293 0 703600 -380.69293 -380.69293 -6.4516042e-09 -9.8337315e-08 8.3853079e-08 -4.8705761e-09 -380.69293 0 703639 -380.69293 -380.69293 -3.0037014e-09 -1.1038982e-08 -2.8289892e-09 4.8568667e-09 -380.69293 0 Loop time of 2.25067 on 1 procs for 806 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 = -380.692512946 -380.692927541 -380.692927541 Force two-norm initial, final = 0.611017 1.44983e-11 Force max component initial, final = 0.518444 9.63932e-12 Final line search alpha, max atom move = 1 9.63932e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9777 | 1.9777 | 1.9777 | 0.0 | 87.87 Neigh | 0.051095 | 0.051095 | 0.051095 | 0.0 | 2.27 Comm | 0.056625 | 0.056625 | 0.056625 | 0.0 | 2.52 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.04 Other | | 0.1642 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 703639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703639 -380.70193 -380.70193 -127.88339 -556.32165 268.15422 -95.482741 -380.70193 0 703700 -380.7021 -380.7021 12.22407 7.0836248 16.196829 13.391755 -380.7021 0 703800 -380.70211 -380.70211 1.573451 1.4790434 2.5087751 0.73253441 -380.70211 0 703900 -380.70211 -380.70211 0.080247178 -0.64473256 0.27638236 0.60909174 -380.70211 0 704000 -380.70211 -380.70211 0.043111492 -0.056097169 0.034041311 0.15139033 -380.70211 0 704100 -380.70211 -380.70211 -0.00042517532 -0.0008449181 -0.00045696248 2.6354609e-05 -380.70211 0 704200 -380.70211 -380.70211 -2.0395328e-06 1.8392968e-05 -6.2312714e-06 -1.8280295e-05 -380.70211 0 704300 -380.70211 -380.70211 8.8313658e-08 -1.3327406e-06 8.107182e-07 7.8696336e-07 -380.70211 0 704400 -380.70211 -380.70211 -2.3650313e-08 -8.9800934e-10 -1.8798137e-08 -5.1254794e-08 -380.70211 0 704490 -380.70211 -380.70211 -1.8830196e-09 1.6724386e-09 -5.1388626e-09 -2.1826348e-09 -380.70211 0 Loop time of 2.26448 on 1 procs for 851 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 = -380.701931885 -380.702110025 -380.702110025 Force two-norm initial, final = 0.546043 5.31187e-12 Force max component initial, final = 0.485615 4.48407e-12 Final line search alpha, max atom move = 1 4.48407e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0766 | 2.0766 | 2.0766 | 0.0 | 91.70 Neigh | 0.015564 | 0.015564 | 0.015564 | 0.0 | 0.69 Comm | 0.047933 | 0.047933 | 0.047933 | 0.0 | 2.12 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.0010304 | 0.0010304 | 0.0010304 | 0.0 | 0.05 Other | | 0.1232 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 704490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704490 -380.68685 -380.68685 9.4372014 -395.98549 330.36097 93.936123 -380.68685 0 704500 -380.68695 -380.68695 -35.619303 -55.171501 -10.271383 -41.415024 -380.68695 0 704600 -380.68697 -380.68697 -1.8010819 -5.0794452 -0.43468424 0.11088389 -380.68697 0 704700 -380.68697 -380.68697 0.85529022 2.3767633 0.93435569 -0.74524834 -380.68697 0 704800 -380.68697 -380.68697 -0.0032967381 -0.020234977 -0.0078504792 0.018195242 -380.68697 0 704900 -380.68697 -380.68697 -9.0873566e-05 0.00052509308 0.00047445848 -0.0012721722 -380.68697 0 705000 -380.68697 -380.68697 -1.2780102e-05 -1.6114346e-05 -1.0373214e-05 -1.1852746e-05 -380.68697 0 705100 -380.68697 -380.68697 1.0544137e-08 9.2774142e-09 2.6977275e-09 1.9657269e-08 -380.68697 0 705192 -380.68697 -380.68697 -4.5420518e-09 -6.6699341e-09 -3.4464378e-09 -3.5097834e-09 -380.68697 0 Loop time of 1.89243 on 1 procs for 702 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 = -380.686845852 -380.686967185 -380.686967185 Force two-norm initial, final = 0.457736 7.41483e-12 Force max component initial, final = 0.345626 5.82351e-12 Final line search alpha, max atom move = 1 5.82351e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.724 | 1.724 | 1.724 | 0.0 | 91.10 Neigh | 0.0098846 | 0.0098846 | 0.0098846 | 0.0 | 0.52 Comm | 0.041544 | 0.041544 | 0.041544 | 0.0 | 2.20 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.04 Other | | 0.1161 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 705192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705192 -380.64853 -380.64853 153.29582 -189.92294 382.42171 267.38869 -380.64853 0 705200 -380.64868 -380.64868 -0.59168062 5.4409485 -3.372913 -3.8430773 -380.64868 0 705300 -380.64875 -380.64875 -3.2570566 -6.2080987 -4.7411205 1.1780492 -380.64875 0 705400 -380.64875 -380.64875 -0.022107186 -0.06693204 -0.092443784 0.093054265 -380.64875 0 705500 -380.64875 -380.64875 -0.033891779 0.076158713 -0.0064160352 -0.17141801 -380.64875 0 705596 -380.64875 -380.64875 0.0015974681 0.0028579093 -0.00071419495 0.00264869 -380.64875 0 Loop time of 0.781175 on 1 procs for 404 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.648528411 -380.64874639 -380.64874639 Force two-norm initial, final = 0.441269 3.47052e-06 Force max component initial, final = 0.33379 2.49526e-06 Final line search alpha, max atom move = 1 2.49526e-06 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67817 | 0.67817 | 0.67817 | 0.0 | 86.81 Neigh | 0.013985 | 0.013985 | 0.013985 | 0.0 | 1.79 Comm | 0.016438 | 0.016438 | 0.016438 | 0.0 | 2.10 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.06 Other | | 0.07206 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 705596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705596 -380.59133 -380.59133 279.2811 -21.155511 408.67443 450.32439 -380.59133 0 705600 -380.59143 -380.59143 -76.74154 -183.04715 -168.33205 121.15458 -380.59143 0 705700 -380.59191 -380.59191 0.6636613 2.4279445 1.3538545 -1.7908151 -380.59191 0 705800 -380.59191 -380.59191 -0.37489987 -0.6105046 -0.19750767 -0.31668734 -380.59191 0 705900 -380.59191 -380.59191 -0.0067234221 0.011305009 -0.053082268 0.021606993 -380.59191 0 706000 -380.59191 -380.59191 1.2113664e-06 -6.5617435e-06 1.1631825e-05 -1.4359829e-06 -380.59191 0 706100 -380.59191 -380.59191 1.2078469e-08 1.7475976e-08 4.3739499e-08 -2.4980068e-08 -380.59191 0 706200 -380.59191 -380.59191 9.6273862e-09 1.2310004e-08 7.1804943e-09 9.3916602e-09 -380.59191 0 706264 -380.59191 -380.59191 3.6328928e-09 7.816205e-09 4.036645e-09 -9.541716e-10 -380.59191 0 Loop time of 1.56429 on 1 procs for 668 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 = -380.591332674 -380.591911704 -380.591911704 Force two-norm initial, final = 0.536382 8.37222e-12 Force max component initial, final = 0.393097 6.8251e-12 Final line search alpha, max atom move = 1 6.8251e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4018 | 1.4018 | 1.4018 | 0.0 | 89.61 Neigh | 0.019479 | 0.019479 | 0.019479 | 0.0 | 1.25 Comm | 0.042037 | 0.042037 | 0.042037 | 0.0 | 2.69 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.05 Other | | 0.1 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36062 ave 36062 max 36062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36062 Ave neighs/atom = 310.879 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 : 706264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706264 -380.5238 -380.5238 323.25445 -16.903883 382.83072 603.83651 -380.5238 0 706300 -380.52494 -380.52494 4.1217399 6.7040166 5.9155719 -0.25436874 -380.52494 0 706400 -380.525 -380.525 -0.57353602 0.8879386 -0.73141651 -1.8771302 -380.525 0 706500 -380.525 -380.525 1.8969853 1.2113558 3.5966316 0.8829686 -380.525 0 706600 -380.525 -380.525 -1.0536101 -1.5592304 -1.8582906 0.25669058 -380.525 0 706700 -380.525 -380.525 0.0035954371 0.0019477932 -0.01914014 0.027978658 -380.525 0 706797 -380.525 -380.525 -0.00024959345 0.00045673822 -0.002421917 0.0012163985 -380.525 0 Loop time of 1.31466 on 1 procs for 533 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 = -380.523802396 -380.524999797 -380.524999797 Force two-norm initial, final = 0.634537 2.40799e-06 Force max component initial, final = 0.527197 2.11475e-06 Final line search alpha, max atom move = 1 2.11475e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1494 | 1.1494 | 1.1494 | 0.0 | 87.43 Neigh | 0.052124 | 0.052124 | 0.052124 | 0.0 | 3.96 Comm | 0.025146 | 0.025146 | 0.025146 | 0.0 | 1.91 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.05 Other | | 0.0872 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36034 ave 36034 max 36034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36034 Ave neighs/atom = 310.638 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 : 706797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706797 -380.45514 -380.45514 243.51692 -200.32103 312.81541 618.05637 -380.45514 0 706800 -380.45528 -380.45528 125.92425 93.636754 72.338029 211.79797 -380.45528 0 706900 -380.45652 -380.45652 6.8999268 1.1609034 10.271175 9.2677016 -380.45652 0 707000 -380.45652 -380.45652 0.41611865 1.0986439 -0.58957855 0.73929057 -380.45652 0 707100 -380.45652 -380.45652 -0.87742036 -1.1750678 0.1133068 -1.5705 -380.45652 0 707200 -380.45652 -380.45652 0.033969058 -0.104822 0.2007223 0.0060068767 -380.45652 0 707300 -380.45652 -380.45652 -0.0030251329 0.011128008 -0.017136547 -0.003066859 -380.45652 0 707400 -380.45652 -380.45652 -0.040617129 -0.006863576 -0.10333425 -0.011653562 -380.45652 0 707500 -380.45652 -380.45652 -0.00081331293 0.009217671 -0.0068065176 -0.0048510922 -380.45652 0 707600 -380.45652 -380.45652 -0.00010690697 -0.0035471504 0.0040443285 -0.00081789895 -380.45652 0 707700 -380.45652 -380.45652 9.6085987e-05 0.00011719122 8.434044e-05 8.6726299e-05 -380.45652 0 707800 -380.45652 -380.45652 2.9388681e-10 2.786348e-07 -2.3079056e-07 -4.6962577e-08 -380.45652 0 707825 -380.45652 -380.45652 7.559916e-08 1.3400729e-07 -1.3211977e-08 1.0600217e-07 -380.45652 0 Loop time of 3.4225 on 1 procs for 1028 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.455137644 -380.456523676 -380.456523676 Force two-norm initial, final = 0.64102 1.59116e-10 Force max component initial, final = 0.539731 1.17069e-10 Final line search alpha, max atom move = 1 1.17069e-10 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9272 | 2.9272 | 2.9272 | 0.0 | 85.53 Neigh | 0.14226 | 0.14226 | 0.14226 | 0.0 | 4.16 Comm | 0.08848 | 0.08848 | 0.08848 | 0.0 | 2.59 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.0012243 | 0.0012243 | 0.0012243 | 0.0 | 0.04 Other | | 0.2631 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 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 : 707825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707825 -380.39169 -380.39169 104.57221 -424.67774 228.37844 510.01594 -380.39169 0 707900 -380.39268 -380.39268 3.6945157 13.932522 -0.89152398 -1.9574505 -380.39268 0 708000 -380.3927 -380.3927 1.9982068 4.378765 0.76451608 0.85133925 -380.3927 0 708100 -380.3927 -380.3927 0.19042667 2.2272158 -2.1905987 0.5346629 -380.3927 0 708200 -380.3927 -380.3927 -0.045932866 -0.027045992 -0.052681583 -0.058071022 -380.3927 0 708300 -380.3927 -380.3927 -0.00068197186 -0.00086559093 -0.00086168798 -0.00031863666 -380.3927 0 708400 -380.3927 -380.3927 -4.0370587e-06 -3.9955496e-06 -3.1313122e-06 -4.9843142e-06 -380.3927 0 708500 -380.3927 -380.3927 -1.4433575e-08 -2.1274399e-08 -9.7952155e-09 -1.223111e-08 -380.3927 0 708600 -380.3927 -380.3927 -1.9420472e-09 -1.6952738e-08 2.5375909e-09 8.5890056e-09 -380.3927 0 708700 -380.3927 -380.3927 2.3406056e-10 -2.9278272e-09 -8.1120532e-10 4.4412142e-09 -380.3927 0 708749 -380.3927 -380.3927 -3.2472578e-09 -5.4250176e-09 -8.3584266e-10 -3.480913e-09 -380.3927 0 Loop time of 3.28654 on 1 procs for 924 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.391688251 -380.392700792 -380.392700792 Force two-norm initial, final = 0.62063 5.97623e-12 Force max component initial, final = 0.44546 4.74016e-12 Final line search alpha, max atom move = 1 4.74016e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9199 | 2.9199 | 2.9199 | 0.0 | 88.85 Neigh | 0.076901 | 0.076901 | 0.076901 | 0.0 | 2.34 Comm | 0.067923 | 0.067923 | 0.067923 | 0.0 | 2.07 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.0011942 | 0.0011942 | 0.0011942 | 0.0 | 0.04 Other | | 0.2204 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 708749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708749 -380.33947 -380.33947 26.045894 -443.29455 147.29322 374.139 -380.33947 0 708800 -380.34001 -380.34001 4.8693223 2.5862046 4.4588349 7.5629274 -380.34001 0 708900 -380.34004 -380.34004 -2.8294456 -3.2517356 -3.4380337 -1.7985674 -380.34004 0 709000 -380.34004 -380.34004 0.10823115 -0.067400609 -0.44689457 0.83898863 -380.34004 0 709100 -380.34004 -380.34004 -0.37529069 -0.43005777 -0.47031185 -0.22550245 -380.34004 0 709200 -380.34004 -380.34004 0.055530269 0.22995771 0.023932301 -0.087299206 -380.34004 0 709270 -380.34004 -380.34004 -0.0019112694 -0.0068651698 -0.0036337077 0.0047650694 -380.34004 0 Loop time of 1.25866 on 1 procs for 521 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 = -380.339472177 -380.340038218 -380.340038218 Force two-norm initial, final = 0.527139 2.13397e-05 Force max component initial, final = 0.387219 5.99864e-06 Final line search alpha, max atom move = 1 5.99864e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1177 | 1.1177 | 1.1177 | 0.0 | 88.80 Neigh | 0.030856 | 0.030856 | 0.030856 | 0.0 | 2.45 Comm | 0.039746 | 0.039746 | 0.039746 | 0.0 | 3.16 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.05 Other | | 0.06964 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 709270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709270 -380.30636 -380.30636 2.4055988 -276.69551 66.781455 217.13086 -380.30636 0 709300 -380.30653 -380.30653 -12.48581 -16.857533 -8.3679787 -12.231918 -380.30653 0 709400 -380.30655 -380.30655 2.8788037 4.633288 0.27794461 3.7251784 -380.30655 0 709500 -380.30655 -380.30655 0.58590824 0.41196183 0.47881052 0.86695237 -380.30655 0 709600 -380.30655 -380.30655 0.35847081 0.11358458 0.5509253 0.41090254 -380.30655 0 709700 -380.30655 -380.30655 0.068735007 0.064200122 0.059192956 0.082811942 -380.30655 0 709800 -380.30655 -380.30655 0.019106216 0.01073032 0.032039392 0.014548936 -380.30655 0 709802 -380.30655 -380.30655 0.0027947671 0.0033031264 0.00055096127 0.0045302138 -380.30655 0 Loop time of 1.4589 on 1 procs for 532 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 = -380.306357927 -380.306552216 -380.306552216 Force two-norm initial, final = 0.314951 6.04414e-06 Force max component initial, final = 0.241703 3.95683e-06 Final line search alpha, max atom move = 1 3.95683e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2927 | 1.2927 | 1.2927 | 0.0 | 88.61 Neigh | 0.021644 | 0.021644 | 0.021644 | 0.0 | 1.48 Comm | 0.056032 | 0.056032 | 0.056032 | 0.0 | 3.84 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.05 Other | | 0.08775 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 709802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709802 -380.2977 -380.2977 -22.181388 -57.948636 -22.206648 13.61112 -380.2977 0 709900 -380.29773 -380.29773 -0.17720357 -1.5176819 -5.9240076 6.9100788 -380.29773 0 710000 -380.29773 -380.29773 -0.12514731 -0.021454227 -0.24268982 -0.11129789 -380.29773 0 710100 -380.29773 -380.29773 -0.023416141 -0.039497829 -0.011284388 -0.019466206 -380.29773 0 710200 -380.29773 -380.29773 -0.00010876152 -0.00025289289 0.00016875137 -0.00024214305 -380.29773 0 710300 -380.29773 -380.29773 -3.1892374e-06 4.7459308e-07 -7.1835898e-06 -2.8587156e-06 -380.29773 0 710307 -380.29773 -380.29773 2.4204988e-06 2.6441292e-06 2.0680201e-06 2.5493471e-06 -380.29773 0 Loop time of 1.04751 on 1 procs for 505 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 = -380.297698643 -380.297728904 -380.297728904 Force two-norm initial, final = 0.0574538 4.52948e-09 Force max component initial, final = 0.0506209 2.30981e-09 Final line search alpha, max atom move = 1 2.30981e-09 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95045 | 0.95045 | 0.95045 | 0.0 | 90.73 Neigh | 0.0090942 | 0.0090942 | 0.0090942 | 0.0 | 0.87 Comm | 0.019916 | 0.019916 | 0.019916 | 0.0 | 1.90 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.05 Other | | 0.06738 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 710307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710307 -380.31402 -380.31402 -54.668633 156.47512 -113.44113 -207.03988 -380.31402 0 710400 -380.31422 -380.31422 -0.53351073 -3.3777307 -0.49248921 2.2696877 -380.31422 0 710500 -380.31423 -380.31423 -0.094800076 -0.91832441 -0.77310561 1.4070298 -380.31423 0 710600 -380.31423 -380.31423 1.0452293 1.7240736 1.7112222 -0.29960787 -380.31423 0 710700 -380.31423 -380.31423 0.5042634 0.43618989 0.96393252 0.11266779 -380.31423 0 710800 -380.31423 -380.31423 0.03234985 0.016005192 0.03795778 0.043086578 -380.31423 0 710900 -380.31423 -380.31423 0.00011526127 0.00012164363 0.00052857026 -0.00030443006 -380.31423 0 711000 -380.31423 -380.31423 1.6637396e-05 1.7032688e-05 7.491986e-06 2.5387515e-05 -380.31423 0 711100 -380.31423 -380.31423 -2.9871874e-08 -6.7825003e-08 1.201873e-10 -2.1910808e-08 -380.31423 0 711158 -380.31423 -380.31423 -8.1126132e-09 -8.4497807e-10 -1.9434466e-08 -4.058396e-09 -380.31423 0 Loop time of 2.68957 on 1 procs for 851 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 = -380.314017178 -380.31422744 -380.31422744 Force two-norm initial, final = 0.251214 1.95141e-11 Force max component initial, final = 0.180856 1.69765e-11 Final line search alpha, max atom move = 1 1.69765e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3934 | 2.3934 | 2.3934 | 0.0 | 88.99 Neigh | 0.042361 | 0.042361 | 0.042361 | 0.0 | 1.58 Comm | 0.038541 | 0.038541 | 0.038541 | 0.0 | 1.43 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.01 Modify | 0.0010774 | 0.0010774 | 0.0010774 | 0.0 | 0.04 Other | | 0.214 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 711158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711158 -380.35148 -380.35148 -100.10998 306.42126 -201.01116 -405.74004 -380.35148 0 711200 -380.35212 -380.35212 10.392693 -10.302916 18.636301 22.844693 -380.35212 0 711300 -380.35215 -380.35215 3.5676941 4.3743509 2.7773645 3.5513668 -380.35215 0 711400 -380.35215 -380.35215 -0.53639165 -0.40453409 -0.20533199 -0.99930887 -380.35215 0 711500 -380.35215 -380.35215 -0.39729525 -0.3606353 -0.40711716 -0.42413328 -380.35215 0 711600 -380.35215 -380.35215 -0.01348766 0.045126374 -0.01459697 -0.070992385 -380.35215 0 711700 -380.35215 -380.35215 -0.00033808117 -0.00025074399 -0.00038501217 -0.00037848735 -380.35215 0 711800 -380.35215 -380.35215 -0.00011897039 -0.00014619323 -4.655838e-05 -0.00016415957 -380.35215 0 711900 -380.35215 -380.35215 -3.3732894e-09 8.6619458e-09 1.1507134e-08 -3.0288948e-08 -380.35215 0 712000 -380.35215 -380.35215 6.166623e-09 -1.8272048e-08 5.4717503e-09 3.1300166e-08 -380.35215 0 712019 -380.35215 -380.35215 -4.8076186e-09 -4.6186805e-09 -2.4665275e-09 -7.3376476e-09 -380.35215 0 Loop time of 2.2883 on 1 procs for 861 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 = -380.351484393 -380.35215122 -380.35215122 Force two-norm initial, final = 0.48371 8.18405e-12 Force max component initial, final = 0.354408 6.41011e-12 Final line search alpha, max atom move = 1 6.41011e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.904 | 1.904 | 1.904 | 0.0 | 83.21 Neigh | 0.10131 | 0.10131 | 0.10131 | 0.0 | 4.43 Comm | 0.093669 | 0.093669 | 0.093669 | 0.0 | 4.09 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.0010672 | 0.0010672 | 0.0010672 | 0.0 | 0.05 Other | | 0.1881 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 712019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712019 -380.40446 -380.40446 -203.6446 259.62918 -292.14679 -578.4162 -380.40446 0 712100 -380.40571 -380.40571 0.48123902 -19.309315 11.62358 9.1294523 -380.40571 0 712200 -380.40572 -380.40572 0.80778762 -0.28021127 0.19703943 2.5065347 -380.40572 0 712300 -380.40572 -380.40572 1.6895294 1.4021402 1.7679325 1.8985154 -380.40572 0 712400 -380.40572 -380.40572 0.044464089 0.27843434 -0.14623241 0.0011903327 -380.40572 0 712500 -380.40572 -380.40572 4.6280518e-06 0.0014159112 0.0094687962 -0.010870823 -380.40572 0 712600 -380.40572 -380.40572 0.0004119607 0.00053404338 -0.0001901194 0.0008919581 -380.40572 0 712700 -380.40572 -380.40572 -7.1009069e-06 1.4223705e-05 -9.4890268e-05 5.9363842e-05 -380.40572 0 712800 -380.40572 -380.40572 5.8061087e-07 5.6682758e-07 6.4970021e-07 5.2530482e-07 -380.40572 0 712900 -380.40572 -380.40572 2.7942026e-08 4.4989719e-08 1.6560312e-08 2.2276048e-08 -380.40572 0 712935 -380.40572 -380.40572 -1.6697975e-09 2.4324981e-09 -2.3093812e-09 -5.1325092e-09 -380.40572 0 Loop time of 2.0636 on 1 procs for 916 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 = -380.404462501 -380.405723095 -380.405723095 Force two-norm initial, final = 0.619447 9.05937e-12 Force max component initial, final = 0.505191 4.48325e-12 Final line search alpha, max atom move = 1 4.48325e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.86 | 1.86 | 1.86 | 0.0 | 90.13 Neigh | 0.037803 | 0.037803 | 0.037803 | 0.0 | 1.83 Comm | 0.041262 | 0.041262 | 0.041262 | 0.0 | 2.00 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.0011151 | 0.0011151 | 0.0011151 | 0.0 | 0.05 Other | | 0.1232 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 712935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712935 -380.46789 -380.46789 -316.26414 103.07889 -381.70327 -670.16803 -380.46789 0 713000 -380.46936 -380.46936 -30.500574 -57.848073 -27.666502 -5.9871459 -380.46936 0 713100 -380.46944 -380.46944 -4.6249953 -4.8650714 -14.853001 5.8430863 -380.46944 0 713200 -380.46945 -380.46945 1.1794768 -1.5620088 1.1054424 3.9949967 -380.46945 0 713300 -380.46945 -380.46945 0.4950241 0.7529931 0.38174902 0.35033019 -380.46945 0 713400 -380.46945 -380.46945 0.054353764 -0.023225084 0.13485951 0.05142687 -380.46945 0 713500 -380.46945 -380.46945 0.26992819 0.3005128 0.13150763 0.37776413 -380.46945 0 713600 -380.46945 -380.46945 -0.0014078908 -0.00032031751 -0.0099030167 0.0059996618 -380.46945 0 713700 -380.46945 -380.46945 -0.0023762142 -0.00218683 -0.00037174967 -0.0045700629 -380.46945 0 713800 -380.46945 -380.46945 -3.3695682e-05 -3.0577354e-05 -3.5524347e-05 -3.4985345e-05 -380.46945 0 713867 -380.46945 -380.46945 -1.4737724e-07 -3.5953237e-07 -2.4273612e-07 1.6013676e-07 -380.46945 0 Loop time of 2.72131 on 1 procs for 932 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 = -380.46789389 -380.469449144 -380.469449144 Force two-norm initial, final = 0.691293 4.2387e-10 Force max component initial, final = 0.585229 3.13843e-10 Final line search alpha, max atom move = 1 3.13843e-10 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3199 | 2.3199 | 2.3199 | 0.0 | 85.25 Neigh | 0.19675 | 0.19675 | 0.19675 | 0.0 | 7.23 Comm | 0.061365 | 0.061365 | 0.061365 | 0.0 | 2.25 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.01 Modify | 0.0011673 | 0.0011673 | 0.0011673 | 0.0 | 0.04 Other | | 0.1419 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 180 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713867 -380.53381 -380.53381 -333.83236 41.925579 -452.50704 -590.91562 -380.53381 0 713900 -380.53481 -380.53481 5.9131239 37.612644 -44.707985 24.834712 -380.53481 0 714000 -380.53488 -380.53488 4.0682549 -1.2955422 2.1959613 11.304346 -380.53488 0 714100 -380.53488 -380.53488 1.1380926 1.8828349 0.39149072 1.1399522 -380.53488 0 714200 -380.53488 -380.53488 -0.055233114 0.097653983 -0.24734394 -0.016009386 -380.53488 0 714300 -380.53488 -380.53488 -0.0086930062 -2.2050877e-05 -0.00473782 -0.021319148 -380.53488 0 714400 -380.53488 -380.53488 0.00084765116 0.0019082082 0.0031068331 -0.0024720878 -380.53488 0 714500 -380.53488 -380.53488 1.6438626e-05 4.1788029e-05 -6.2729016e-05 7.0256864e-05 -380.53488 0 714598 -380.53488 -380.53488 1.446185e-07 -1.5989084e-06 -1.1968208e-06 3.2295846e-06 -380.53488 0 Loop time of 2.15826 on 1 procs for 731 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.533805522 -380.534878054 -380.534878054 Force two-norm initial, final = 0.65971 3.33163e-09 Force max component initial, final = 0.515902 2.81955e-09 Final line search alpha, max atom move = 1 2.81955e-09 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9611 | 1.9611 | 1.9611 | 0.0 | 90.87 Neigh | 0.026565 | 0.026565 | 0.026565 | 0.0 | 1.23 Comm | 0.031092 | 0.031092 | 0.031092 | 0.0 | 1.44 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.04 Other | | 0.1385 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 714598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714598 -380.58967 -380.58967 -223.0616 177.34415 -470.50588 -376.02307 -380.58967 0 714600 -380.58977 -380.58977 -28.076651 -50.943001 -38.624809 5.3378585 -380.58977 0 714700 -380.59009 -380.59009 0.36941267 -0.8530401 -0.052635407 2.0139135 -380.59009 0 714800 -380.59009 -380.59009 3.3830512 6.2591067 2.8095663 1.0804807 -380.59009 0 714900 -380.59009 -380.59009 -0.71264388 -0.26723589 -0.99466555 -0.8760302 -380.59009 0 715000 -380.59009 -380.59009 0.013694611 0.058473273 0.16277475 -0.18016419 -380.59009 0 715100 -380.59009 -380.59009 -0.00060127361 0.00065945071 -0.0010262763 -0.0014369953 -380.59009 0 715200 -380.59009 -380.59009 -3.768179e-06 6.6802775e-05 2.3923589e-05 -0.0001020309 -380.59009 0 715300 -380.59009 -380.59009 -2.2512187e-05 -8.1736513e-05 -1.3209969e-05 2.7409922e-05 -380.59009 0 715381 -380.59009 -380.59009 -2.1110092e-08 3.1544642e-08 -5.0926272e-08 -4.3948647e-08 -380.59009 0 Loop time of 1.82673 on 1 procs for 783 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 = -380.589672094 -380.590089017 -380.590089017 Force two-norm initial, final = 0.551333 7.02304e-11 Force max component initial, final = 0.410686 4.44568e-11 Final line search alpha, max atom move = 1 4.44568e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6306 | 1.6306 | 1.6306 | 0.0 | 89.26 Neigh | 0.026258 | 0.026258 | 0.026258 | 0.0 | 1.44 Comm | 0.062824 | 0.062824 | 0.062824 | 0.0 | 3.44 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.05 Other | | 0.106 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 715381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715381 -380.62451 -380.62451 -72.285543 387.58229 -439.51037 -164.92855 -380.62451 0 715400 -380.62468 -380.62468 -20.358795 9.9121776 -57.075065 -13.913497 -380.62468 0 715500 -380.62469 -380.62469 1.7396367 1.311656 1.4010059 2.5062483 -380.62469 0 715600 -380.6247 -380.6247 0.098326477 0.43339645 0.15438763 -0.29280466 -380.6247 0 715700 -380.6247 -380.6247 0.013034919 0.029431722 0.0086138868 0.001059149 -380.6247 0 715800 -380.6247 -380.6247 -0.00013313181 0.00020059512 3.1031152e-05 -0.00063102169 -380.6247 0 715900 -380.6247 -380.6247 -3.6051212e-08 -4.9651587e-07 -3.4223908e-07 7.3060131e-07 -380.6247 0 715988 -380.6247 -380.6247 5.3561689e-09 1.2396642e-08 2.0326202e-09 1.6392445e-09 -380.6247 0 Loop time of 2.04923 on 1 procs for 607 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.624509733 -380.624695565 -380.624695565 Force two-norm initial, final = 0.531805 1.47898e-11 Force max component initial, final = 0.383577 1.08149e-11 Final line search alpha, max atom move = 1 1.08149e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.842 | 1.842 | 1.842 | 0.0 | 89.89 Neigh | 0.018677 | 0.018677 | 0.018677 | 0.0 | 0.91 Comm | 0.069714 | 0.069714 | 0.069714 | 0.0 | 3.40 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.01735 | 0.01735 | 0.01735 | 0.0 | 0.85 Other | | 0.1013 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 715988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715988 -380.63324 -380.63324 72.536327 567.94787 -384.62711 34.288225 -380.63324 0 716000 -380.63341 -380.63341 1.4020718 0.35649739 8.2156837 -4.3659659 -380.63341 0 716100 -380.63341 -380.63341 3.2715701 2.3624213 4.6510778 2.8012113 -380.63341 0 716200 -380.63341 -380.63341 1.8758999 1.4981613 1.8654791 2.2640592 -380.63341 0 716300 -380.63342 -380.63342 1.4893294 0.52934039 1.7327948 2.2058529 -380.63342 0 716400 -380.63342 -380.63342 1.2153529 0.91011443 1.8328319 0.90311235 -380.63342 0 716500 -380.63342 -380.63342 -0.07175277 -0.1582412 -0.086458914 0.029441801 -380.63342 0 716600 -380.63342 -380.63342 -0.021535335 -0.010920483 -0.019431471 -0.034254052 -380.63342 0 716700 -380.63342 -380.63342 0.0023412103 -0.0056074112 0.013515353 -0.00088431086 -380.63342 0 716800 -380.63342 -380.63342 6.1651598e-07 -3.0717526e-06 -2.1378864e-06 7.0591869e-06 -380.63342 0 716803 -380.63342 -380.63342 -3.2158853e-07 6.9642985e-07 -1.3549114e-06 -3.0628403e-07 -380.63342 0 Loop time of 1.75605 on 1 procs for 815 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 = -380.633235101 -380.63341608 -380.63341608 Force two-norm initial, final = 0.599564 1.69356e-09 Force max component initial, final = 0.495646 1.18288e-09 Final line search alpha, max atom move = 1 1.18288e-09 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.59 | 1.59 | 1.59 | 0.0 | 90.54 Neigh | 0.003727 | 0.003727 | 0.003727 | 0.0 | 0.21 Comm | 0.032369 | 0.032369 | 0.032369 | 0.0 | 1.84 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.05 Other | | 0.1288 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 716803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716803 -380.61453 -380.61453 187.94399 658.68408 -321.83223 226.98012 -380.61453 0 716900 -380.61484 -380.61484 -0.38882164 -0.39233456 -1.3018759 0.52774553 -380.61484 0 717000 -380.61484 -380.61484 -0.8488548 -0.94374616 -0.0217348 -1.5810834 -380.61484 0 717100 -380.61485 -380.61485 -0.011467102 -0.0028266865 0.0039000841 -0.035474703 -380.61485 0 717200 -380.61485 -380.61485 0.0026757351 0.0045787676 0.0059177723 -0.0024693347 -380.61485 0 717300 -380.61485 -380.61485 -6.2946183e-08 3.5757946e-07 3.4953273e-07 -8.9595073e-07 -380.61485 0 717400 -380.61485 -380.61485 -4.2232697e-09 -6.0902732e-09 -6.4562164e-09 -1.2331948e-10 -380.61485 0 717424 -380.61485 -380.61485 8.2552464e-10 1.705219e-09 -1.044184e-09 1.8155389e-09 -380.61485 0 Loop time of 1.28543 on 1 procs for 621 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 = -380.614526617 -380.614845225 -380.614845225 Force two-norm initial, final = 0.670879 3.92051e-12 Force max component initial, final = 0.574859 1.5846e-12 Final line search alpha, max atom move = 1 1.5846e-12 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1198 | 1.1198 | 1.1198 | 0.0 | 87.12 Neigh | 0.059449 | 0.059449 | 0.059449 | 0.0 | 4.62 Comm | 0.026102 | 0.026102 | 0.026102 | 0.0 | 2.03 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.05 Other | | 0.07926 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 717424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717424 -380.5689 -380.5689 245.01732 615.26265 -269.84006 389.62937 -380.5689 0 717500 -380.56947 -380.56947 -1.5422345 -11.769915 4.5866728 2.5565385 -380.56947 0 717600 -380.56948 -380.56948 0.51571813 1.7786613 3.1779863 -3.4094931 -380.56948 0 717700 -380.56948 -380.56948 0.01907709 -0.10607817 0.053135863 0.11017358 -380.56948 0 717800 -380.56948 -380.56948 -0.020707897 -0.022366785 -0.015915617 -0.023841289 -380.56948 0 717900 -380.56948 -380.56948 1.1895535e-05 -1.5166312e-05 -2.6038344e-05 7.6891261e-05 -380.56948 0 718000 -380.56948 -380.56948 8.299111e-07 4.5999466e-07 4.3543246e-06 -2.324586e-06 -380.56948 0 718100 -380.56948 -380.56948 -1.2887298e-08 -1.8337281e-07 1.0438014e-07 4.0330777e-08 -380.56948 0 718186 -380.56948 -380.56948 -7.6882197e-09 -3.6847304e-08 -5.6311712e-09 1.9413816e-08 -380.56948 0 Loop time of 1.55207 on 1 procs for 762 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 = -380.568899166 -380.569476736 -380.569476736 Force two-norm initial, final = 0.680938 3.89325e-11 Force max component initial, final = 0.537031 3.21564e-11 Final line search alpha, max atom move = 1 3.21564e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3917 | 1.3917 | 1.3917 | 0.0 | 89.67 Neigh | 0.020671 | 0.020671 | 0.020671 | 0.0 | 1.33 Comm | 0.047357 | 0.047357 | 0.047357 | 0.0 | 3.05 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.05 Other | | 0.0913 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 718186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718186 -380.49739 -380.49739 223.16445 432.55672 -256.41604 493.35267 -380.49739 0 718200 -380.49805 -380.49805 32.781551 15.432479 12.342796 70.569377 -380.49805 0 718300 -380.49822 -380.49822 -2.1699935 -1.757356 -2.128936 -2.6236887 -380.49822 0 718400 -380.49822 -380.49822 -0.05777715 -0.057115874 -0.062268385 -0.053947189 -380.49822 0 718475 -380.49822 -380.49822 0.0032648589 0.010069736 -0.011583432 0.011308273 -380.49822 0 Loop time of 0.816179 on 1 procs for 289 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 = -380.497385068 -380.498218881 -380.498218881 Force two-norm initial, final = 0.6206 1.799e-05 Force max component initial, final = 0.430699 1.01168e-05 Final line search alpha, max atom move = 1 1.01168e-05 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72528 | 0.72528 | 0.72528 | 0.0 | 88.86 Neigh | 0.029951 | 0.029951 | 0.029951 | 0.0 | 3.67 Comm | 0.023255 | 0.023255 | 0.023255 | 0.0 | 2.85 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.04 Other | | 0.03727 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 718475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718475 -380.40077 -380.40077 158.98071 189.47046 -256.21008 543.68176 -380.40077 0 718500 -380.40167 -380.40167 -48.997903 -121.70479 12.163804 -37.452724 -380.40167 0 718600 -380.40179 -380.40179 1.1238742 -4.3984871 14.366704 -6.596594 -380.40179 0 718700 -380.40179 -380.40179 0.16296402 -0.022569068 0.23056131 0.28089981 -380.40179 0 718800 -380.40179 -380.40179 0.28699836 -0.079029011 0.31889144 0.62113265 -380.40179 0 718900 -380.40179 -380.40179 -0.065441274 -0.14096046 0.10573371 -0.16109706 -380.40179 0 719000 -380.40179 -380.40179 -0.0051232485 -0.013877623 0.001094678 -0.0025868006 -380.40179 0 719100 -380.40179 -380.40179 -0.0029606656 -0.0072405423 -0.0034448271 0.0018033726 -380.40179 0 719200 -380.40179 -380.40179 -0.00010751073 -0.00057714218 0.00063762448 -0.00038301448 -380.40179 0 719300 -380.40179 -380.40179 -1.1081726e-06 -1.8320616e-06 -1.6911671e-06 1.9871083e-07 -380.40179 0 719400 -380.40179 -380.40179 3.0162461e-09 -1.1033941e-08 -4.8216127e-09 2.4904293e-08 -380.40179 0 719456 -380.40179 -380.40179 6.2106608e-09 1.1652493e-08 2.1566798e-09 4.8228098e-09 -380.40179 0 Loop time of 2.05937 on 1 procs for 981 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 = -380.400774138 -380.401791048 -380.401791048 Force two-norm initial, final = 0.558431 1.265e-11 Force max component initial, final = 0.474717 1.0175e-11 Final line search alpha, max atom move = 1 1.0175e-11 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8243 | 1.8243 | 1.8243 | 0.0 | 88.59 Neigh | 0.055168 | 0.055168 | 0.055168 | 0.0 | 2.68 Comm | 0.044611 | 0.044611 | 0.044611 | 0.0 | 2.17 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.01 Modify | 0.0011976 | 0.0011976 | 0.0011976 | 0.0 | 0.06 Other | | 0.1338 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 719456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719456 -380.28149 -380.28149 109.51628 -25.382467 -223.15206 577.08338 -380.28149 0 719500 -380.28271 -380.28271 27.645285 27.69624 10.032078 45.207537 -380.28271 0 719600 -380.28276 -380.28276 -8.0940095 -11.317048 -6.5358793 -6.4291012 -380.28276 0 719700 -380.28276 -380.28276 0.25355581 0.1238242 0.20037567 0.43646755 -380.28276 0 719706 -380.28276 -380.28276 0.05648645 -0.008048452 0.10525804 0.072249758 -380.28276 0 Loop time of 0.546836 on 1 procs for 250 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 = -380.281487951 -380.282764063 -380.282764063 Force two-norm initial, final = 0.551968 0.000186804 Force max component initial, final = 0.50395 9.19421e-05 Final line search alpha, max atom move = 1 9.19421e-05 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43541 | 0.43541 | 0.43541 | 0.0 | 79.62 Neigh | 0.055446 | 0.055446 | 0.055446 | 0.0 | 10.14 Comm | 0.013873 | 0.013873 | 0.013873 | 0.0 | 2.54 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.05 Other | | 0.04174 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719706 -380.14409 -380.14409 62.904511 -215.74736 -195.47562 599.93652 -380.14409 0 719800 -380.14581 -380.14581 8.0693085 8.8103048 6.0020929 9.3955277 -380.14581 0 719900 -380.14581 -380.14581 -0.032709965 1.0703626 -1.4954315 0.32693905 -380.14581 0 720000 -380.14581 -380.14581 0.024629115 0.024218042 -0.010117769 0.059787072 -380.14581 0 720100 -380.14581 -380.14581 0.001202668 0.00042320756 0.0015083766 0.0016764198 -380.14581 0 720200 -380.14581 -380.14581 6.9502492e-05 7.8848004e-05 6.5281878e-05 6.4377596e-05 -380.14581 0 720300 -380.14581 -380.14581 5.2241712e-06 4.1794503e-06 5.3133588e-06 6.1797045e-06 -380.14581 0 720400 -380.14581 -380.14581 2.2500083e-07 3.2578165e-07 -3.4692208e-07 6.9614293e-07 -380.14581 0 720500 -380.14581 -380.14581 6.154626e-10 -7.1619258e-08 2.3151549e-08 5.0314097e-08 -380.14581 0 720600 -380.14581 -380.14581 -2.0519782e-09 -1.03316e-09 -1.0593593e-08 5.4708181e-09 -380.14581 0 720636 -380.14581 -380.14581 -1.978983e-09 1.1477713e-09 7.3718973e-10 -7.8219101e-09 -380.14581 0 Loop time of 2.59668 on 1 procs for 930 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 = -380.144091734 -380.145814487 -380.145814487 Force two-norm initial, final = 0.59713 9.85709e-12 Force max component initial, final = 0.523965 6.82964e-12 Final line search alpha, max atom move = 1 6.82964e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3139 | 2.3139 | 2.3139 | 0.0 | 89.11 Neigh | 0.047063 | 0.047063 | 0.047063 | 0.0 | 1.81 Comm | 0.067542 | 0.067542 | 0.067542 | 0.0 | 2.60 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0012109 | 0.0012109 | 0.0012109 | 0.0 | 0.05 Other | | 0.1667 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 Neighbor list builds = 62 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 : 720636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720636 -379.99404 -379.99404 9.2490449 -395.78526 -188.97448 612.50687 -379.99404 0 720700 -379.99637 -379.99637 -27.550858 -39.652452 -23.918981 -19.081139 -379.99637 0 720800 -379.99642 -379.99642 -1.7175513 -1.797043 -0.96321589 -2.3923951 -379.99642 0 720900 -379.99642 -379.99642 0.43344749 1.3582933 0.41838094 -0.47633172 -379.99642 0 721000 -379.99643 -379.99643 0.039782131 -0.032078212 0.19012847 -0.038703869 -379.99643 0 721100 -379.99643 -379.99643 -0.022478823 0.063030713 -0.047639292 -0.08282789 -379.99643 0 721200 -379.99643 -379.99643 9.0121057e-05 -7.7000853e-05 0.00039252906 -4.5165038e-05 -379.99643 0 721300 -379.99643 -379.99643 -5.4767564e-08 -3.7958224e-07 -1.31454e-06 1.5298195e-06 -379.99643 0 721400 -379.99643 -379.99643 1.786649e-08 2.2857319e-08 2.1044709e-08 9.6974426e-09 -379.99643 0 721427 -379.99643 -379.99643 2.7264865e-09 1.7601675e-08 -1.6843656e-08 7.4214404e-09 -379.99643 0 Loop time of 1.77865 on 1 procs for 791 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 = -379.994036289 -379.996425386 -379.996425386 Force two-norm initial, final = 0.676364 2.54424e-11 Force max component initial, final = 0.534998 1.53804e-11 Final line search alpha, max atom move = 1 1.53804e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5629 | 1.5629 | 1.5629 | 0.0 | 87.87 Neigh | 0.05129 | 0.05129 | 0.05129 | 0.0 | 2.88 Comm | 0.046519 | 0.046519 | 0.046519 | 0.0 | 2.62 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.05 Other | | 0.1168 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 721427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721427 -379.83788 -379.83788 2.8699564 -452.58772 -151.13656 612.33416 -379.83788 0 721500 -379.84072 -379.84072 78.132078 44.406262 135.56724 54.422737 -379.84072 0 721600 -379.84096 -379.84096 2.4078597 5.6690096 5.7590217 -4.2044522 -379.84096 0 721700 -379.84096 -379.84096 -0.36424234 -0.38761852 -0.4955075 -0.20960099 -379.84096 0 721800 -379.84096 -379.84096 9.1972369e-05 -0.0040971021 0.0074994691 -0.0031264499 -379.84096 0 721900 -379.84096 -379.84096 -0.0068829739 -0.00076543744 -0.0063123491 -0.013571135 -379.84096 0 721955 -379.84096 -379.84096 -0.00071585063 -0.0011233771 0.00044455885 -0.0014687337 -379.84096 0 Loop time of 1.26474 on 1 procs for 528 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 = -379.837879445 -379.840963219 -379.840963219 Force two-norm initial, final = 0.701156 1.6648e-06 Force max component initial, final = 0.534901 1.28264e-06 Final line search alpha, max atom move = 1 1.28264e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0401 | 1.0401 | 1.0401 | 0.0 | 82.24 Neigh | 0.088203 | 0.088203 | 0.088203 | 0.0 | 6.97 Comm | 0.062707 | 0.062707 | 0.062707 | 0.0 | 4.96 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.05 Other | | 0.07295 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721955 -379.80862 -379.80862 34.514357 34.55575 -68.792967 137.78029 -379.80862 0 722000 -379.80875 -379.80875 3.9745051 -1.2140334 17.103067 -3.9655185 -379.80875 0 722100 -379.80876 -379.80876 0.35057215 2.1493635 -2.1870097 1.0893627 -379.80876 0 722200 -379.80876 -379.80876 -0.083934434 -0.45514262 -0.039371531 0.24271085 -379.80876 0 722300 -379.80876 -379.80876 0.015986912 0.020555184 0.029125677 -0.0017201251 -379.80876 0 722400 -379.80876 -379.80876 2.1678696e-05 0.00055161862 -0.00031812111 -0.00016846143 -379.80876 0 Loop time of 0.994152 on 1 procs for 445 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 = -379.808616057 -379.808757108 -379.808757108 Force two-norm initial, final = 0.142338 1.26229e-06 Force max component initial, final = 0.120374 4.81958e-07 Final line search alpha, max atom move = 1 4.81958e-07 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88821 | 0.88821 | 0.88821 | 0.0 | 89.34 Neigh | 0.014349 | 0.014349 | 0.014349 | 0.0 | 1.44 Comm | 0.019792 | 0.019792 | 0.019792 | 0.0 | 1.99 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.05 Other | | 0.07114 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 722400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722400 -379.6476 -379.6476 72.010012 -350.66355 -67.432681 634.12627 -379.6476 0 722500 -379.6519 -379.6519 2.004152 3.507104 -1.6213703 4.1267223 -379.6519 0 722600 -379.65191 -379.65191 -3.557817 -1.964743 0.49731411 -9.2060222 -379.65191 0 722700 -379.65191 -379.65191 0.10521228 0.025980493 0.48382178 -0.19416544 -379.65191 0 722800 -379.65191 -379.65191 9.5104098e-06 0.00016039195 -1.5035886e-05 -0.00011682484 -379.65191 0 722900 -379.65191 -379.65191 7.3174214e-06 1.9863052e-05 1.4355334e-05 -1.2266122e-05 -379.65191 0 723000 -379.65191 -379.65191 -1.1503001e-09 -1.0018596e-10 6.0238979e-10 -3.953104e-09 -379.65191 0 723085 -379.65191 -379.65191 6.4719221e-09 -7.9401095e-09 2.26634e-08 4.6924753e-09 -379.65191 0 Loop time of 1.77203 on 1 procs for 685 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 = -379.647603342 -379.651913562 -379.651913562 Force two-norm initial, final = 0.66754 2.14758e-11 Force max component initial, final = 0.554051 1.98053e-11 Final line search alpha, max atom move = 1 1.98053e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5594 | 1.5594 | 1.5594 | 0.0 | 88.00 Neigh | 0.063665 | 0.063665 | 0.063665 | 0.0 | 3.59 Comm | 0.053903 | 0.053903 | 0.053903 | 0.0 | 3.04 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.05 Other | | 0.09406 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 723085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723085 -379.50423 -379.50423 121.83626 -238.26833 -18.889754 622.66686 -379.50423 0 723100 -379.50788 -379.50788 -16.44662 51.785933 -35.939912 -65.185882 -379.50788 0 723200 -379.50872 -379.50872 12.714566 7.9986574 14.949892 15.195148 -379.50872 0 723300 -379.50873 -379.50873 -0.1827277 -0.50223335 2.6798036 -2.7257533 -379.50873 0 723400 -379.50873 -379.50873 -0.58641983 -0.62528401 -1.4225792 0.28860367 -379.50873 0 723500 -379.50873 -379.50873 0.35284041 0.31992305 0.36714952 0.37144866 -379.50873 0 723600 -379.50873 -379.50873 0.0004726434 0.0019722731 -0.00011015783 -0.00044418506 -379.50873 0 723700 -379.50873 -379.50873 2.6582002e-05 -0.00024055884 -2.5776947e-05 0.00034608179 -379.50873 0 723800 -379.50873 -379.50873 -9.5678338e-06 -9.4417893e-06 -9.2438197e-06 -1.0017892e-05 -379.50873 0 723900 -379.50873 -379.50873 4.9668255e-08 1.1479501e-07 -3.7435071e-08 7.1644822e-08 -379.50873 0 723960 -379.50873 -379.50873 4.1686135e-09 4.1143933e-09 3.5610008e-09 4.8304463e-09 -379.50873 0 Loop time of 2.22197 on 1 procs for 875 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 = -379.504225624 -379.508734481 -379.508734481 Force two-norm initial, final = 0.616231 7.79428e-12 Force max component initial, final = 0.544202 4.22131e-12 Final line search alpha, max atom move = 1 4.22131e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7412 | 1.7412 | 1.7412 | 0.0 | 78.36 Neigh | 0.26204 | 0.26204 | 0.26204 | 0.0 | 11.79 Comm | 0.066608 | 0.066608 | 0.066608 | 0.0 | 3.00 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.05 Other | | 0.1509 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 160 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723960 -379.38215 -379.38215 160.25762 -151.9008 7.9882779 624.68538 -379.38215 0 724000 -379.38615 -379.38615 -90.090482 -121.60301 -62.894296 -85.774145 -379.38615 0 724100 -379.38656 -379.38656 -14.849336 -37.040928 -17.257434 9.7503545 -379.38656 0 724200 -379.38658 -379.38658 -4.4231516 -4.849346 -7.4802224 -0.93988643 -379.38658 0 724300 -379.38659 -379.38659 0.010146943 -4.460833 -6.5011939 10.992468 -379.38659 0 724400 -379.38659 -379.38659 1.2639782 0.5527649 1.5783706 1.6607991 -379.38659 0 724500 -379.38659 -379.38659 -0.36348666 -0.52573488 -0.31722727 -0.24749781 -379.38659 0 724600 -379.38659 -379.38659 0.034335798 0.065885254 -0.096951377 0.13407352 -379.38659 0 724700 -379.38659 -379.38659 0.24622534 0.23105487 0.20778474 0.29983641 -379.38659 0 724800 -379.38659 -379.38659 -0.0033308052 -0.0011194896 0.0096966958 -0.018569622 -379.38659 0 724812 -379.38659 -379.38659 0.010709198 0.024783393 0.012349373 -0.0050051717 -379.38659 0 Loop time of 2.73594 on 1 procs for 852 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 = -379.382154912 -379.386588367 -379.386588367 Force two-norm initial, final = 0.591441 2.46582e-05 Force max component initial, final = 0.546183 2.16826e-05 Final line search alpha, max atom move = 1 2.16826e-05 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1034 | 2.1034 | 2.1034 | 0.0 | 76.88 Neigh | 0.32422 | 0.32422 | 0.32422 | 0.0 | 11.85 Comm | 0.13478 | 0.13478 | 0.13478 | 0.0 | 4.93 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.01 Modify | 0.0011458 | 0.0011458 | 0.0011458 | 0.0 | 0.04 Other | | 0.1721 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 237 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724812 -379.2867 -379.2867 162.56891 -141.7066 8.8902378 620.5231 -379.2867 0 724900 -379.29044 -379.29044 -2.4087436 7.5690456 -8.9261986 -5.8690778 -379.29044 0 725000 -379.29056 -379.29056 -0.26232581 0.59515111 -1.2752003 -0.10692828 -379.29056 0 725100 -379.29056 -379.29056 -0.38081939 -0.73086002 -0.17635599 -0.23524216 -379.29056 0 725200 -379.29056 -379.29056 0.13280299 0.50955167 0.23319126 -0.34433394 -379.29056 0 725265 -379.29056 -379.29056 -0.04716433 0.11464533 -0.048853176 -0.20728515 -379.29056 0 Loop time of 1.0266 on 1 procs for 453 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 = -379.286700606 -379.290558616 -379.290558616 Force two-norm initial, final = 0.577796 0.000216437 Force max component initial, final = 0.542804 0.000181311 Final line search alpha, max atom move = 1 0.000181311 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84962 | 0.84962 | 0.84962 | 0.0 | 82.76 Neigh | 0.080195 | 0.080195 | 0.080195 | 0.0 | 7.81 Comm | 0.02619 | 0.02619 | 0.02619 | 0.0 | 2.55 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.06 Other | | 0.06989 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35843 ave 35843 max 35843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35843 Ave neighs/atom = 308.991 Neighbor list builds = 91 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725265 -379.21819 -379.21819 70.3187 -306.24146 -21.147585 538.34514 -379.21819 0 725300 -379.22023 -379.22023 -128.18779 -129.66347 -83.582902 -171.317 -379.22023 0 725400 -379.22049 -379.22049 -5.6679387 -13.498637 -16.949544 13.444365 -379.22049 0 725500 -379.2205 -379.2205 -2.71127 -0.99854256 -1.1585771 -5.9766902 -379.2205 0 725600 -379.22051 -379.22051 1.7925666 2.073502 2.1748549 1.1293429 -379.22051 0 725700 -379.22051 -379.22051 -0.068926574 -0.091507873 -0.057000406 -0.058271443 -379.22051 0 725800 -379.22051 -379.22051 0.0068086091 0.025509074 -0.069359343 0.064276096 -379.22051 0 725900 -379.22051 -379.22051 0.0012648174 0.0028829522 -0.00040087622 0.0013123762 -379.22051 0 726000 -379.22051 -379.22051 -0.0002437057 -0.00033194587 -0.00016117464 -0.00023799658 -379.22051 0 726100 -379.22051 -379.22051 -1.370423e-07 1.7353463e-06 7.5624234e-07 -2.9027155e-06 -379.22051 0 726200 -379.22051 -379.22051 1.4512959e-09 -6.833275e-10 4.2394005e-09 7.978148e-10 -379.22051 0 726243 -379.22051 -379.22051 -7.8189056e-09 -1.7747975e-08 -3.2750719e-09 -2.4336697e-09 -379.22051 0 Loop time of 3.0415 on 1 procs for 978 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 = -379.218186119 -379.220506691 -379.220506691 Force two-norm initial, final = 0.552604 1.61275e-11 Force max component initial, final = 0.471152 1.55416e-11 Final line search alpha, max atom move = 1 1.55416e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.494 | 2.494 | 2.494 | 0.0 | 82.00 Neigh | 0.26933 | 0.26933 | 0.26933 | 0.0 | 8.85 Comm | 0.082676 | 0.082676 | 0.082676 | 0.0 | 2.72 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.0013165 | 0.0013165 | 0.0013165 | 0.0 | 0.04 Other | | 0.1939 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35798 ave 35798 max 35798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35798 Ave neighs/atom = 308.603 Neighbor list builds = 226 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726243 -379.17083 -379.17083 -53.43098 -477.46108 -66.596514 383.76466 -379.17083 0 726300 -379.17168 -379.17168 -52.05239 -38.362744 -63.96773 -53.826696 -379.17168 0 726400 -379.17173 -379.17173 -0.11099911 -0.55349703 5.1977651 -4.9772654 -379.17173 0 726500 -379.17173 -379.17173 2.8843667 7.8823765 4.8769483 -4.1062248 -379.17173 0 726600 -379.17174 -379.17174 -0.24377963 -0.023991311 -0.3845914 -0.32275618 -379.17174 0 726700 -379.17174 -379.17174 0.023378484 0.17222272 -0.021762624 -0.080324649 -379.17174 0 726712 -379.17174 -379.17174 -0.018573549 -0.0012633586 0.022629067 -0.077086355 -379.17174 0 Loop time of 1.43252 on 1 procs for 469 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 = -379.170829497 -379.17173509 -379.17173509 Force two-norm initial, final = 0.542238 7.21164e-05 Force max component initial, final = 0.41801 6.74712e-05 Final line search alpha, max atom move = 1 6.74712e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1401 | 1.1401 | 1.1401 | 0.0 | 79.59 Neigh | 0.12511 | 0.12511 | 0.12511 | 0.0 | 8.73 Comm | 0.059638 | 0.059638 | 0.059638 | 0.0 | 4.16 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.04 Other | | 0.1069 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 Neighbor list builds = 115 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 : 726712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726712 -379.14264 -379.14264 -59.279674 -356.17147 -68.19754 246.52999 -379.14264 0 726800 -379.14296 -379.14296 -27.623965 -24.905361 -25.190548 -32.775985 -379.14296 0 726900 -379.14296 -379.14296 1.2694773 1.3848226 0.47594303 1.9476661 -379.14296 0 727000 -379.14296 -379.14296 -0.064696235 0.31375422 0.098178728 -0.60602165 -379.14296 0 727100 -379.14296 -379.14296 -0.78997257 -1.2854061 -0.70186218 -0.38264947 -379.14296 0 727200 -379.14296 -379.14296 0.04033152 0.025526398 0.032797333 0.062670829 -379.14296 0 727300 -379.14296 -379.14296 -0.040299345 -0.044530326 -0.01715039 -0.05921732 -379.14296 0 727400 -379.14296 -379.14296 0.00061713657 -0.00039776447 -6.4732406e-05 0.0023139066 -379.14296 0 727500 -379.14296 -379.14296 2.914482e-06 2.1258318e-06 3.7283276e-06 2.8892867e-06 -379.14296 0 727600 -379.14296 -379.14296 -5.696944e-09 -4.539483e-08 -2.6139147e-09 3.0917912e-08 -379.14296 0 727658 -379.14296 -379.14296 7.9477674e-09 1.1174456e-08 1.5136833e-08 -2.4679874e-09 -379.14296 0 Loop time of 2.79385 on 1 procs for 946 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 = -379.142642076 -379.142963088 -379.142963088 Force two-norm initial, final = 0.385014 1.7562e-11 Force max component initial, final = 0.311864 1.32543e-11 Final line search alpha, max atom move = 1 1.32543e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5144 | 2.5144 | 2.5144 | 0.0 | 90.00 Neigh | 0.066279 | 0.066279 | 0.066279 | 0.0 | 2.37 Comm | 0.063861 | 0.063861 | 0.063861 | 0.0 | 2.29 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.01 Modify | 0.001158 | 0.001158 | 0.001158 | 0.0 | 0.04 Other | | 0.1479 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 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 : 727658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727658 -379.13553 -379.13553 -4.5983791 -79.442903 -30.284171 95.931936 -379.13553 0 727700 -379.13558 -379.13558 0.66784338 -4.8123426 11.188874 -4.3730009 -379.13558 0 727800 -379.1356 -379.1356 -8.5147983 -9.5115073 -10.727834 -5.3050534 -379.1356 0 727900 -379.1356 -379.1356 -0.92501519 2.0770237 -1.5630188 -3.2890505 -379.1356 0 728000 -379.1356 -379.1356 1.0766235 0.35235713 0.055147197 2.8223661 -379.1356 0 728100 -379.1356 -379.1356 -0.02465782 -0.018985034 0.0090782971 -0.064066722 -379.1356 0 Loop time of 0.953193 on 1 procs for 442 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 = -379.135531754 -379.135600594 -379.135600594 Force two-norm initial, final = 0.113027 6.15097e-05 Force max component initial, final = 0.0840024 5.60967e-05 Final line search alpha, max atom move = 1 5.60967e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82833 | 0.82833 | 0.82833 | 0.0 | 86.90 Neigh | 0.036865 | 0.036865 | 0.036865 | 0.0 | 3.87 Comm | 0.018869 | 0.018869 | 0.018869 | 0.0 | 1.98 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.05 Other | | 0.06853 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 Neighbor list builds = 33 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 : 728100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728100 -379.15015 -379.15015 52.117642 222.92618 19.746169 -86.319421 -379.15015 0 728200 -379.15024 -379.15024 -3.5055114 -2.0293019 -6.6727916 -1.8144407 -379.15024 0 728300 -379.15024 -379.15024 0.36131493 0.56616117 0.14779613 0.36998749 -379.15024 0 728400 -379.15024 -379.15024 0.16679575 -0.0073570857 0.44523546 0.062508861 -379.15024 0 728500 -379.15024 -379.15024 0.29151276 0.42197903 0.20955087 0.24300838 -379.15024 0 728600 -379.15024 -379.15024 -0.0064063803 -0.01049709 -0.000197319 -0.0085247319 -379.15024 0 728700 -379.15024 -379.15024 -0.016007149 -0.0090677414 -0.017557924 -0.021395782 -379.15024 0 728702 -379.15024 -379.15024 -0.00095645211 -0.00093122639 0.0040180643 -0.0059561942 -379.15024 0 Loop time of 1.20696 on 1 procs for 602 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 = -379.150154819 -379.150240441 -379.150240441 Force two-norm initial, final = 0.210548 8.37911e-06 Force max component initial, final = 0.19521 5.21618e-06 Final line search alpha, max atom move = 1 5.21618e-06 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0885 | 1.0885 | 1.0885 | 0.0 | 90.19 Neigh | 0.020188 | 0.020188 | 0.020188 | 0.0 | 1.67 Comm | 0.024506 | 0.024506 | 0.024506 | 0.0 | 2.03 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.05 Other | | 0.0729 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 728702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728702 -379.18559 -379.18559 65.728861 440.64961 53.892059 -297.35509 -379.18559 0 728800 -379.18606 -379.18606 -4.3509218 -6.0303614 -4.6922075 -2.3301966 -379.18606 0 728900 -379.18607 -379.18607 3.9998952 2.2083112 -0.14200524 9.9333797 -379.18607 0 729000 -379.18607 -379.18607 -1.7747742 -2.785352 -1.3397638 -1.1992068 -379.18607 0 729100 -379.18607 -379.18607 0.034011539 0.41109128 -0.2820931 -0.026963561 -379.18607 0 729200 -379.18607 -379.18607 -0.04242539 -0.051055148 -0.023933695 -0.052287326 -379.18607 0 729300 -379.18607 -379.18607 -0.010838139 0.034965251 -0.04523984 -0.022239828 -379.18607 0 729349 -379.18607 -379.18607 0.018915917 0.0016775793 0.010395954 0.044674219 -379.18607 0 Loop time of 1.413 on 1 procs for 647 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 = -379.185589217 -379.186074854 -379.186074854 Force two-norm initial, final = 0.469314 5.12321e-05 Force max component initial, final = 0.385868 3.91289e-05 Final line search alpha, max atom move = 1 3.91289e-05 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1693 | 1.1693 | 1.1693 | 0.0 | 82.75 Neigh | 0.10715 | 0.10715 | 0.10715 | 0.0 | 7.58 Comm | 0.028926 | 0.028926 | 0.028926 | 0.0 | 2.05 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.05 Other | | 0.1067 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 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 : 729349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729349 -379.24135 -379.24135 -19.14096 440.73542 46.913358 -545.07166 -379.24135 0 729400 -379.24294 -379.24294 -43.309961 -64.387874 2.3266483 -67.868657 -379.24294 0 729500 -379.24304 -379.24304 2.5565167 6.4760818 3.8381922 -2.644724 -379.24304 0 729600 -379.24306 -379.24306 -0.69874802 1.3510876 -0.24200986 -3.2053218 -379.24306 0 729700 -379.24306 -379.24306 0.10491169 0.55106585 0.40888816 -0.64521895 -379.24306 0 729800 -379.24306 -379.24306 0.34849244 0.12072538 0.49682365 0.4279283 -379.24306 0 729900 -379.24306 -379.24306 0.10783546 -0.0019918581 0.1086102 0.21688805 -379.24306 0 730000 -379.24306 -379.24306 0.040254899 -0.010537591 0.014707331 0.11659496 -379.24306 0 730100 -379.24306 -379.24306 0.0011748481 0.0031520973 -0.00040607942 0.00077852639 -379.24306 0 730122 -379.24306 -379.24306 0.00013488191 -0.00032441887 0.00079472939 -6.5664796e-05 -379.24306 0 Loop time of 1.85342 on 1 procs for 773 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.241345899 -379.243059416 -379.243059416 Force two-norm initial, final = 0.619845 2.72141e-06 Force max component initial, final = 0.47728 6.95746e-07 Final line search alpha, max atom move = 1 6.95746e-07 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4923 | 1.4923 | 1.4923 | 0.0 | 80.52 Neigh | 0.19184 | 0.19184 | 0.19184 | 0.0 | 10.35 Comm | 0.042285 | 0.042285 | 0.042285 | 0.0 | 2.28 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.05 Other | | 0.1259 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 189 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730122 -379.32215 -379.32215 -215.50069 173.3677 4.8908137 -824.76057 -379.32215 0 730200 -379.32639 -379.32639 -114.39907 -16.033825 -175.072 -152.09137 -379.32639 0 730300 -379.32652 -379.32652 -0.54028682 -0.60537168 -1.2272468 0.21175799 -379.32652 0 730400 -379.32652 -379.32652 0.13511113 0.083321671 0.017736365 0.30427535 -379.32652 0 730500 -379.32652 -379.32652 0.039482284 -0.12355643 0.087492035 0.15451125 -379.32652 0 730597 -379.32652 -379.32652 0.0030541864 -0.019220243 0.010538661 0.017844141 -379.32652 0 Loop time of 1.16336 on 1 procs for 475 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 = -379.322148283 -379.32652488 -379.32652488 Force two-norm initial, final = 0.750442 2.50933e-05 Force max component initial, final = 0.722012 1.68146e-05 Final line search alpha, max atom move = 1 1.68146e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97197 | 0.97197 | 0.97197 | 0.0 | 83.55 Neigh | 0.094083 | 0.094083 | 0.094083 | 0.0 | 8.09 Comm | 0.0227 | 0.0227 | 0.0227 | 0.0 | 1.95 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.01 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.05 Other | | 0.07396 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35826 ave 35826 max 35826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35826 Ave neighs/atom = 308.845 Neighbor list builds = 99 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 : 730597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730597 -379.43643 -379.43643 -326.19866 15.273157 -16.688083 -977.18104 -379.43643 0 730600 -379.43688 -379.43688 379.56745 14.583154 121.1822 1002.937 -379.43688 0 730700 -379.44246 -379.44246 22.968106 48.207571 1.7275382 18.969208 -379.44246 0 730800 -379.44258 -379.44258 -12.133184 -23.463397 -3.513779 -9.422375 -379.44258 0 730900 -379.44259 -379.44259 2.2542974 1.4998623 1.3666024 3.8964276 -379.44259 0 731000 -379.44259 -379.44259 0.45802258 0.38611109 0.37305007 0.61490658 -379.44259 0 731100 -379.44259 -379.44259 0.0032054511 0.0032955249 -0.00014492132 0.0064657496 -379.44259 0 731121 -379.44259 -379.44259 -0.0012899539 -0.0061562937 0.0094969663 -0.0072105342 -379.44259 0 Loop time of 1.52457 on 1 procs for 524 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 = -379.43643352 -379.44259185 -379.44259185 Force two-norm initial, final = 0.875386 1.7212e-05 Force max component initial, final = 0.854995 8.30445e-06 Final line search alpha, max atom move = 1 8.30445e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2894 | 1.2894 | 1.2894 | 0.0 | 84.58 Neigh | 0.11477 | 0.11477 | 0.11477 | 0.0 | 7.53 Comm | 0.043093 | 0.043093 | 0.043093 | 0.0 | 2.83 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.04 Other | | 0.07655 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 146 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 : 731121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731121 -379.58261 -379.58261 -299.50688 68.65138 -4.9365343 -962.23548 -379.58261 0 731200 -379.58827 -379.58827 61.802148 126.43701 32.611382 26.358054 -379.58827 0 731300 -379.58845 -379.58845 16.301532 15.626542 21.424391 11.853664 -379.58845 0 731400 -379.58846 -379.58846 1.6377783 5.2907151 0.32811774 -0.70549796 -379.58846 0 731500 -379.58846 -379.58846 -3.6738415 -3.8134975 -4.1120174 -3.0960098 -379.58846 0 731600 -379.58846 -379.58846 0.56205936 0.79701013 0.52587902 0.36328891 -379.58846 0 731700 -379.58846 -379.58846 0.16052647 -0.16184042 0.092473482 0.55094636 -379.58846 0 731800 -379.58846 -379.58846 0.081152602 -0.013413636 0.033488395 0.22338305 -379.58846 0 731900 -379.58846 -379.58846 0.0024736698 -1.0635608e-05 0.0025360356 0.0048956095 -379.58846 0 732000 -379.58846 -379.58846 6.6260303e-05 7.4970766e-05 5.1860857e-05 7.1949287e-05 -379.58846 0 732100 -379.58846 -379.58846 -2.7163739e-07 1.5613601e-06 6.3761348e-06 -8.752407e-06 -379.58846 0 732200 -379.58846 -379.58846 3.8063935e-09 1.0691305e-09 1.5497143e-09 8.8003356e-09 -379.58846 0 732283 -379.58846 -379.58846 8.8321825e-09 4.3722752e-09 8.4490626e-10 2.1279366e-08 -379.58846 0 Loop time of 3.15036 on 1 procs for 1162 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.582606485 -379.588462516 -379.588462516 Force two-norm initial, final = 0.869738 1.90971e-11 Force max component initial, final = 0.84142 1.86095e-11 Final line search alpha, max atom move = 1 1.86095e-11 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7158 | 2.7158 | 2.7158 | 0.0 | 86.21 Neigh | 0.19124 | 0.19124 | 0.19124 | 0.0 | 6.07 Comm | 0.067112 | 0.067112 | 0.067112 | 0.0 | 2.13 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.0013502 | 0.0013502 | 0.0013502 | 0.0 | 0.04 Other | | 0.1746 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 Neighbor list builds = 172 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732283 -379.74984 -379.74984 -208.08979 217.23919 28.931538 -870.44008 -379.74984 0 732300 -379.75413 -379.75413 0.45085294 -24.890451 -17.558662 43.801672 -379.75413 0 732400 -379.75468 -379.75468 -15.308412 -25.944727 -30.997912 11.017402 -379.75468 0 732500 -379.75472 -379.75472 12.785755 10.86415 10.737192 16.755922 -379.75472 0 732600 -379.75473 -379.75473 -1.536537 -0.29827932 -1.6899043 -2.6214274 -379.75473 0 732672 -379.75473 -379.75473 -0.12759836 -0.081521557 -0.33759311 0.036319596 -379.75473 0 Loop time of 1.16117 on 1 procs for 389 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 = -379.749837443 -379.754725807 -379.754725807 Force two-norm initial, final = 0.814288 0.000319316 Force max component initial, final = 0.760805 0.000295002 Final line search alpha, max atom move = 1 0.000295002 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88232 | 0.88232 | 0.88232 | 0.0 | 75.99 Neigh | 0.14302 | 0.14302 | 0.14302 | 0.0 | 12.32 Comm | 0.024959 | 0.024959 | 0.024959 | 0.0 | 2.15 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.04 Other | | 0.1103 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 Neighbor list builds = 178 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732672 -379.92571 -379.92571 -111.75022 372.34859 73.610364 -781.20962 -379.92571 0 732700 -379.92947 -379.92947 -0.96762778 -14.879178 -72.384064 84.360359 -379.92947 0 732800 -379.92969 -379.92969 0.39010048 -13.111783 -2.8704643 17.152548 -379.92969 0 732900 -379.9297 -379.9297 -1.2014225 -3.5897962 -0.32846263 0.31399123 -379.9297 0 733000 -379.9297 -379.9297 -0.87065964 -0.77941055 0.51847579 -2.3510442 -379.9297 0 733100 -379.9297 -379.9297 0.024173051 -0.43231967 0.78204866 -0.27720984 -379.9297 0 733200 -379.9297 -379.9297 -0.014601562 -0.014666648 0.0067644333 -0.035902473 -379.9297 0 733300 -379.9297 -379.9297 -0.00013355057 -0.0029462769 0.0039287204 -0.0013830951 -379.9297 0 733367 -379.9297 -379.9297 0.00017637047 3.692797e-06 0.00027732343 0.00024809518 -379.9297 0 Loop time of 1.65892 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 = -379.925708655 -379.929703724 -379.929703724 Force two-norm initial, final = 0.787837 3.70447e-07 Force max component initial, final = 0.682621 2.42303e-07 Final line search alpha, max atom move = 1 2.42303e-07 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4097 | 1.4097 | 1.4097 | 0.0 | 84.97 Neigh | 0.10297 | 0.10297 | 0.10297 | 0.0 | 6.21 Comm | 0.045244 | 0.045244 | 0.045244 | 0.0 | 2.73 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.05 Other | | 0.1001 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 Neighbor list builds = 146 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733367 -380.0987 -380.0987 -63.040626 455.92498 114.88956 -759.93642 -380.0987 0 733400 -380.10198 -380.10198 77.313628 101.08875 30.625956 100.22617 -380.10198 0 733500 -380.10211 -380.10211 -5.4732543 -3.5557203 -2.9801405 -9.8839023 -380.10211 0 733600 -380.10212 -380.10212 3.1951494 2.9752655 2.8850042 3.7251786 -380.10212 0 733700 -380.10212 -380.10212 2.3037505 2.197157 1.8144182 2.8996764 -380.10212 0 733800 -380.10213 -380.10213 0.34941769 0.364777 -0.50008687 1.183563 -380.10213 0 733900 -380.10213 -380.10213 0.16965708 -0.014299527 0.13527112 0.38799966 -380.10213 0 733963 -380.10213 -380.10213 -0.017099793 0.025393402 -0.026866995 -0.049825785 -380.10213 0 Loop time of 1.25012 on 1 procs for 596 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 = -380.098697519 -380.102126976 -380.102126976 Force two-norm initial, final = 0.805444 5.55664e-05 Force max component initial, final = 0.663936 4.35455e-05 Final line search alpha, max atom move = 1 4.35455e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0415 | 1.0415 | 1.0415 | 0.0 | 83.31 Neigh | 0.10643 | 0.10643 | 0.10643 | 0.0 | 8.51 Comm | 0.02862 | 0.02862 | 0.02862 | 0.0 | 2.29 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.06 Other | | 0.07273 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 733963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733963 -380.26015 -380.26015 -106.68959 381.41072 126.53087 -828.01036 -380.26015 0 734000 -380.2632 -380.2632 -79.673712 -80.434558 -54.036253 -104.55033 -380.2632 0 734100 -380.2633 -380.2633 0.0017379827 0.59706532 -1.2432043 0.65135296 -380.2633 0 734200 -380.2633 -380.2633 1.1470177 2.0406485 -0.88164663 2.2820511 -380.2633 0 734300 -380.2633 -380.2633 0.070453205 0.14546854 -0.01326221 0.079153286 -380.2633 0 734400 -380.2633 -380.2633 -0.0082837494 -0.017192699 -0.03746812 0.02980957 -380.2633 0 734500 -380.2633 -380.2633 -0.0038392371 -0.003000964 -0.0037559689 -0.0047607784 -380.2633 0 734600 -380.2633 -380.2633 -0.0010963091 -0.0002232266 -0.0014203591 -0.0016453415 -380.2633 0 734700 -380.2633 -380.2633 -3.1509011e-05 -4.3545019e-05 -4.9210096e-05 -1.7719162e-06 -380.2633 0 734800 -380.2633 -380.2633 5.62425e-09 -2.8450272e-08 7.5000686e-08 -2.9677664e-08 -380.2633 0 734820 -380.2633 -380.2633 1.0873548e-08 8.9303354e-09 8.576847e-09 1.511346e-08 -380.2633 0 Loop time of 2.10116 on 1 procs for 857 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.260146772 -380.263298636 -380.263298636 Force two-norm initial, final = 0.824615 1.82258e-11 Force max component initial, final = 0.723352 1.32078e-11 Final line search alpha, max atom move = 1 1.32078e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8137 | 1.8137 | 1.8137 | 0.0 | 86.32 Neigh | 0.076175 | 0.076175 | 0.076175 | 0.0 | 3.63 Comm | 0.066348 | 0.066348 | 0.066348 | 0.0 | 3.16 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0010347 | 0.0010347 | 0.0010347 | 0.0 | 0.05 Other | | 0.1437 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 734820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734820 -380.40427 -380.40427 -184.87905 166.93471 128.1159 -849.68774 -380.40427 0 734900 -380.40679 -380.40679 -3.8514465 -29.813434 26.605854 -8.3467591 -380.40679 0 735000 -380.40682 -380.40682 0.078427019 1.4585738 -1.2813293 0.058036553 -380.40682 0 735100 -380.40682 -380.40682 0.96845044 0.89259972 -0.3215246 2.3342762 -380.40682 0 735200 -380.40682 -380.40682 0.3212898 0.3330734 0.17820607 0.45258993 -380.40682 0 735300 -380.40682 -380.40682 0.0052185891 0.011015855 -0.010122706 0.014762619 -380.40682 0 735400 -380.40682 -380.40682 0.0039434181 -0.00016480118 0.0056532871 0.0063417683 -380.40682 0 735500 -380.40682 -380.40682 0.00023681949 0.00035057622 1.7119652e-06 0.00035817029 -380.40682 0 735600 -380.40682 -380.40682 -1.2544881e-08 3.2291986e-09 -3.6635697e-08 -4.2281455e-09 -380.40682 0 735615 -380.40682 -380.40682 2.493714e-08 4.1899151e-08 2.2216472e-08 1.0695798e-08 -380.40682 0 Loop time of 1.53987 on 1 procs for 795 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 = -380.404267437 -380.406824252 -380.406824252 Force two-norm initial, final = 0.780942 4.63879e-11 Force max component initial, final = 0.742221 3.6587e-11 Final line search alpha, max atom move = 1 3.6587e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3353 | 1.3353 | 1.3353 | 0.0 | 86.71 Neigh | 0.073937 | 0.073937 | 0.073937 | 0.0 | 4.80 Comm | 0.034971 | 0.034971 | 0.034971 | 0.0 | 2.27 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.06 Other | | 0.0946 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36014 ave 36014 max 36014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36014 Ave neighs/atom = 310.466 Neighbor list builds = 96 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735615 -380.52492 -380.52492 -225.02173 -63.637194 153.97471 -765.40269 -380.52492 0 735700 -380.52667 -380.52667 -13.221567 -14.000975 -39.419883 13.756159 -380.52667 0 735800 -380.52672 -380.52672 10.251664 7.5690516 16.432243 6.7536963 -380.52672 0 735900 -380.52672 -380.52672 -0.95968168 0.57771283 -3.0398434 -0.41691445 -380.52672 0 736000 -380.52672 -380.52672 -0.020021656 0.01834337 -0.022832913 -0.055575425 -380.52672 0 736100 -380.52672 -380.52672 -0.0097679959 -0.11496826 0.025799598 0.059864675 -380.52672 0 736200 -380.52672 -380.52672 -0.00037894345 0.0010994682 0.0005387191 -0.0027750176 -380.52672 0 736300 -380.52672 -380.52672 -0.0001140886 0.00012319375 -0.00020131754 -0.00026414202 -380.52672 0 736400 -380.52672 -380.52672 1.9991752e-09 6.5038262e-08 -3.3513821e-08 -2.5526916e-08 -380.52672 0 736500 -380.52672 -380.52672 -4.761526e-09 -2.9807235e-09 -5.4476187e-09 -5.8562359e-09 -380.52672 0 736600 -380.52672 -380.52672 -1.4339085e-08 -1.5373755e-08 -1.1435532e-08 -1.6207968e-08 -380.52672 0 736639 -380.52672 -380.52672 9.5426275e-10 -1.1980751e-09 3.6334456e-09 4.2741779e-10 -380.52672 0 Loop time of 2.34261 on 1 procs for 1024 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 = -380.524924276 -380.526719602 -380.526719602 Force two-norm initial, final = 0.696011 4.22557e-12 Force max component initial, final = 0.668509 3.1725e-12 Final line search alpha, max atom move = 1 3.1725e-12 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0051 | 2.0051 | 2.0051 | 0.0 | 85.59 Neigh | 0.12693 | 0.12693 | 0.12693 | 0.0 | 5.42 Comm | 0.048336 | 0.048336 | 0.048336 | 0.0 | 2.06 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.01 Modify | 0.0011513 | 0.0011513 | 0.0011513 | 0.0 | 0.05 Other | | 0.1608 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36022 ave 36022 max 36022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36022 Ave neighs/atom = 310.534 Neighbor list builds = 162 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736639 -380.61792 -380.61792 -273.23992 -327.47073 158.52469 -650.77371 -380.61792 0 736700 -380.6191 -380.6191 -21.756231 -49.29524 -20.263226 4.2897722 -380.6191 0 736800 -380.61918 -380.61918 1.3411627 -2.5454917 -3.9977283 10.566708 -380.61918 0 736900 -380.61918 -380.61918 -0.18242593 -0.97010536 0.17463296 0.24819461 -380.61918 0 737000 -380.61918 -380.61918 -0.0086144455 -0.0019123056 0.030479286 -0.054410317 -380.61918 0 737100 -380.61918 -380.61918 0.00012767961 0.0011000682 -0.0010751832 0.00035815383 -380.61918 0 737174 -380.61918 -380.61918 0.00072971042 -0.00018502009 0.00146766 0.00090649138 -380.61918 0 Loop time of 2.01274 on 1 procs for 535 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 = -380.617919247 -380.619179541 -380.619179541 Force two-norm initial, final = 0.659303 2.27594e-06 Force max component initial, final = 0.568303 1.28114e-06 Final line search alpha, max atom move = 1 1.28114e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5895 | 1.5895 | 1.5895 | 0.0 | 78.97 Neigh | 0.24628 | 0.24628 | 0.24628 | 0.0 | 12.24 Comm | 0.044573 | 0.044573 | 0.044573 | 0.0 | 2.21 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.03 Other | | 0.1315 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36062 ave 36062 max 36062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36062 Ave neighs/atom = 310.879 Neighbor list builds = 159 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737174 -380.68319 -380.68319 -294.44554 -550.1983 167.43375 -500.57206 -380.68319 0 737200 -380.68387 -380.68387 -46.076636 -17.467129 -54.331706 -66.431073 -380.68387 0 737300 -380.68397 -380.68397 -19.164963 -22.714841 -16.153024 -18.627024 -380.68397 0 737400 -380.68398 -380.68398 3.6609198 7.588237 5.9113905 -2.5168681 -380.68398 0 737500 -380.68398 -380.68398 1.8505823 0.008241611 -0.052774749 5.59628 -380.68398 0 737600 -380.68398 -380.68398 0.15802591 0.78826964 -0.49669441 0.1825025 -380.68398 0 737700 -380.68398 -380.68398 0.073720023 -0.1561796 0.20983013 0.16750954 -380.68398 0 737800 -380.68398 -380.68398 0.31618208 0.22694207 0.097014714 0.62458945 -380.68398 0 737900 -380.68398 -380.68398 0.006286676 0.36055127 -0.18301131 -0.15867994 -380.68398 0 738000 -380.68398 -380.68398 0.046083344 0.021514216 -0.012206321 0.12894214 -380.68398 0 738100 -380.68398 -380.68398 -0.00040215199 -0.00044407412 -0.00058800256 -0.00017437929 -380.68398 0 738200 -380.68398 -380.68398 3.9875731e-05 1.1454152e-06 0.00016246989 -4.3988107e-05 -380.68398 0 738300 -380.68398 -380.68398 -3.8736797e-08 -2.8850999e-08 -4.1707102e-08 -4.5652292e-08 -380.68398 0 738400 -380.68398 -380.68398 6.9346399e-10 2.3939057e-09 8.9161749e-09 -9.2296887e-09 -380.68398 0 738425 -380.68398 -380.68398 -1.1307395e-08 -1.7175639e-08 -1.0490475e-08 -6.2560715e-09 -380.68398 0 Loop time of 2.85688 on 1 procs for 1251 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 = -380.68318552 -380.683983132 -380.683983132 Force two-norm initial, final = 0.670319 1.9851e-11 Force max component initial, final = 0.480381 1.49972e-11 Final line search alpha, max atom move = 1 1.49972e-11 Iterations, force evaluations = 1251 2502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.486 | 2.486 | 2.486 | 0.0 | 87.02 Neigh | 0.1385 | 0.1385 | 0.1385 | 0.0 | 4.85 Comm | 0.061095 | 0.061095 | 0.061095 | 0.0 | 2.14 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.01 Modify | 0.0015249 | 0.0015249 | 0.0015249 | 0.0 | 0.05 Other | | 0.1694 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 176 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738425 -380.7217 -380.7217 -239.1698 -636.83603 225.03347 -305.70685 -380.7217 0 738500 -380.72208 -380.72208 12.624631 22.468693 19.120354 -3.7151544 -380.72208 0 738600 -380.7221 -380.7221 2.6659572 2.8198 2.6366105 2.5414611 -380.7221 0 738700 -380.7221 -380.7221 -4.0581482 -4.5924529 -5.8241359 -1.7578559 -380.7221 0 738800 -380.7221 -380.7221 -0.0459887 0.067712335 -0.26019717 0.054518732 -380.7221 0 738900 -380.7221 -380.7221 0.076829065 -0.0081346665 0.050317409 0.18830445 -380.7221 0 739000 -380.7221 -380.7221 -0.00054241745 8.0079524e-05 -0.0034931319 0.0017858 -380.7221 0 739100 -380.7221 -380.7221 -0.00012848783 -0.00013300683 -0.00018432625 -6.81304e-05 -380.7221 0 739200 -380.7221 -380.7221 -5.8315597e-08 -7.7914794e-08 -3.4358106e-08 -6.2673891e-08 -380.7221 0 739287 -380.7221 -380.7221 -1.6529531e-09 -1.594147e-09 -3.3112876e-09 -5.3424735e-11 -380.7221 0 Loop time of 3.61864 on 1 procs for 862 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 = -380.72169966 -380.722100142 -380.722100142 Force two-norm initial, final = 0.648933 4.84146e-12 Force max component initial, final = 0.55591 2.88914e-12 Final line search alpha, max atom move = 1 2.88914e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0839 | 3.0839 | 3.0839 | 0.0 | 85.22 Neigh | 0.21064 | 0.21064 | 0.21064 | 0.0 | 5.82 Comm | 0.095723 | 0.095723 | 0.095723 | 0.0 | 2.65 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.01 Modify | 0.0011256 | 0.0011256 | 0.0011256 | 0.0 | 0.03 Other | | 0.227 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 150 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739287 -380.7344 -380.7344 -120.45459 -565.78341 303.75537 -99.335742 -380.7344 0 739300 -380.73457 -380.73457 -4.2554381 1.2074333 -14.462133 0.48838522 -380.73457 0 739400 -380.73459 -380.73459 1.5801211 1.8225861 3.0957162 -0.17793903 -380.73459 0 739500 -380.73459 -380.73459 0.27561106 0.33776474 0.35990897 0.12915947 -380.73459 0 739600 -380.73459 -380.73459 0.015254342 0.022334451 -0.0050713927 0.028499967 -380.73459 0 739700 -380.73459 -380.73459 -0.007013277 -0.0070358144 -0.0033403884 -0.010663628 -380.73459 0 739800 -380.73459 -380.73459 -0.00087239114 -0.0011559387 -0.0010739746 -0.00038726012 -380.73459 0 739900 -380.73459 -380.73459 -0.00025904699 -0.00053881336 -0.00053289525 0.00029456764 -380.73459 0 740000 -380.73459 -380.73459 -2.3077591e-05 -0.00032687344 -0.00025965152 0.00051729219 -380.73459 0 740100 -380.73459 -380.73459 -5.0051494e-07 -2.192094e-06 -9.765922e-08 7.8820842e-07 -380.73459 0 740186 -380.73459 -380.73459 -1.6878044e-08 -4.3181865e-08 -2.6535559e-09 -4.7987125e-09 -380.73459 0 Loop time of 2.92368 on 1 procs for 899 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 = -380.734404994 -380.734587615 -380.734587615 Force two-norm initial, final = 0.5675 3.8342e-11 Force max component initial, final = 0.493801 3.76989e-11 Final line search alpha, max atom move = 1 3.76989e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6756 | 2.6756 | 2.6756 | 0.0 | 91.52 Neigh | 0.0064301 | 0.0064301 | 0.0064301 | 0.0 | 0.22 Comm | 0.036473 | 0.036473 | 0.036473 | 0.0 | 1.25 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.0010877 | 0.0010877 | 0.0010877 | 0.0 | 0.04 Other | | 0.2039 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740186 -380.72212 -380.72212 34.684529 -370.58304 382.313 92.323633 -380.72212 0 740200 -380.72224 -380.72224 -2.5718996 -29.44416 2.4538293 19.274632 -380.72224 0 740300 -380.72225 -380.72225 -2.4205019 -2.1463311 -5.1631104 0.047935785 -380.72225 0 740400 -380.72225 -380.72225 0.12393855 0.10575616 0.10500053 0.16105895 -380.72225 0 740500 -380.72225 -380.72225 0.088717996 -0.049711832 0.23980717 0.076058646 -380.72225 0 740600 -380.72225 -380.72225 0.0025888907 0.012476549 -0.00081338431 -0.0038964923 -380.72225 0 740700 -380.72225 -380.72225 1.8516608e-06 4.2729418e-07 1.5844264e-06 3.543262e-06 -380.72225 0 740800 -380.72225 -380.72225 6.6574479e-09 -1.7360778e-08 -3.6285245e-08 7.3618366e-08 -380.72225 0 740896 -380.72225 -380.72225 1.920699e-08 2.1903702e-09 3.6834208e-08 1.859639e-08 -380.72225 0 Loop time of 1.5085 on 1 procs for 710 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 = -380.722123904 -380.722253343 -380.722253343 Force two-norm initial, final = 0.471828 3.64123e-11 Force max component initial, final = 0.333645 3.21368e-11 Final line search alpha, max atom move = 1 3.21368e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3585 | 1.3585 | 1.3585 | 0.0 | 90.05 Neigh | 0.012696 | 0.012696 | 0.012696 | 0.0 | 0.84 Comm | 0.037181 | 0.037181 | 0.037181 | 0.0 | 2.46 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.05 Other | | 0.09921 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 740896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740896 -380.68635 -380.68635 188.41769 -141.04711 442.15387 264.14629 -380.68635 0 740900 -380.68643 -380.68643 -5.0855441 -72.725783 -32.196064 89.665214 -380.68643 0 741000 -380.68657 -380.68657 0.41137125 7.5225018 -10.249328 3.9609398 -380.68657 0 741100 -380.68657 -380.68657 0.021038511 0.94257982 0.48199942 -1.3614637 -380.68657 0 741200 -380.68657 -380.68657 -0.012606091 0.0048936321 -0.012194959 -0.030516947 -380.68657 0 741300 -380.68657 -380.68657 0.0030774299 -0.019315001 0.003288347 0.025258944 -380.68657 0 741368 -380.68657 -380.68657 0.0047220694 0.0050789308 0.0056110258 0.0034762515 -380.68657 0 Loop time of 1.06893 on 1 procs for 472 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 = -380.68635255 -380.686574832 -380.686574832 Force two-norm initial, final = 0.467473 7.69728e-06 Force max component initial, final = 0.385877 4.89627e-06 Final line search alpha, max atom move = 1 4.89627e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93427 | 0.93427 | 0.93427 | 0.0 | 87.40 Neigh | 0.030511 | 0.030511 | 0.030511 | 0.0 | 2.85 Comm | 0.020307 | 0.020307 | 0.020307 | 0.0 | 1.90 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.05 Other | | 0.08317 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 741368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741368 -380.63142 -380.63142 315.42668 38.958132 468.03137 439.29054 -380.63142 0 741400 -380.63193 -380.63193 -3.0677468 10.34811 -4.1536342 -15.397716 -380.63193 0 741500 -380.63197 -380.63197 1.1255403 3.2101081 -2.4564469 2.6229597 -380.63197 0 741600 -380.63198 -380.63198 0.5209748 -0.051796066 1.9495744 -0.33485391 -380.63198 0 741700 -380.63198 -380.63198 0.72553068 0.062191044 1.3794438 0.73495722 -380.63198 0 741800 -380.63198 -380.63198 0.025487162 -0.088622267 0.15603996 0.0090437889 -380.63198 0 741900 -380.63198 -380.63198 0.001384743 0.002798456 0.0033255765 -0.0019698035 -380.63198 0 742000 -380.63198 -380.63198 0.00018140848 0.0002727806 0.00014864416 0.00012280069 -380.63198 0 742100 -380.63198 -380.63198 3.9176217e-07 6.3972846e-07 1.5788721e-07 3.7767083e-07 -380.63198 0 742183 -380.63198 -380.63198 -1.0387186e-08 -1.713017e-08 -6.9121236e-09 -7.1192642e-09 -380.63198 0 Loop time of 1.75043 on 1 procs for 815 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 = -380.631417458 -380.631976215 -380.631976215 Force two-norm initial, final = 0.565842 2.1635e-11 Force max component initial, final = 0.408513 1.49567e-11 Final line search alpha, max atom move = 1 1.49567e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5316 | 1.5316 | 1.5316 | 0.0 | 87.50 Neigh | 0.038544 | 0.038544 | 0.038544 | 0.0 | 2.20 Comm | 0.033929 | 0.033929 | 0.033929 | 0.0 | 1.94 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.01 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.05 Other | | 0.1452 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36074 ave 36074 max 36074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36074 Ave neighs/atom = 310.983 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742183 -380.56588 -380.56588 358.69665 46.866047 439.15835 590.06554 -380.56588 0 742200 -380.56687 -380.56687 3.2508157 -4.0346516 19.381705 -5.5946059 -380.56687 0 742300 -380.56705 -380.56705 2.5319425 4.6302003 1.2544567 1.7111705 -380.56705 0 742400 -380.56705 -380.56705 -0.68871888 0.3710573 -2.2778313 -0.15938268 -380.56705 0 742500 -380.56705 -380.56705 -0.20706887 -0.13967061 -1.2414262 0.75989023 -380.56705 0 742600 -380.56705 -380.56705 0.12352719 0.16434925 0.11502127 0.091211041 -380.56705 0 742700 -380.56705 -380.56705 0.00068886931 0.00094508668 0.001350925 -0.00022940381 -380.56705 0 742738 -380.56705 -380.56705 -0.00048213438 -0.00055949709 -0.00046961933 -0.00041728671 -380.56705 0 Loop time of 1.11982 on 1 procs for 555 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 = -380.565881643 -380.567051405 -380.567051405 Force two-norm initial, final = 0.6527 7.40272e-07 Force max component initial, final = 0.515138 4.88624e-07 Final line search alpha, max atom move = 1 4.88624e-07 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98952 | 0.98952 | 0.98952 | 0.0 | 88.36 Neigh | 0.040695 | 0.040695 | 0.040695 | 0.0 | 3.63 Comm | 0.023452 | 0.023452 | 0.023452 | 0.0 | 2.09 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.05 Other | | 0.0654 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36050 ave 36050 max 36050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36050 Ave neighs/atom = 310.776 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742738 -380.49874 -380.49874 249.13699 -202.86878 354.55767 595.72208 -380.49874 0 742800 -380.50003 -380.50003 14.843099 54.91548 7.8760917 -18.262275 -380.50003 0 742900 -380.50006 -380.50006 1.9874191 -0.22992252 4.6289445 1.5632354 -380.50006 0 743000 -380.50006 -380.50006 0.10901266 0.46837635 -0.36419675 0.22285839 -380.50006 0 743100 -380.50006 -380.50006 -0.029901197 -0.11065053 0.0085367914 0.012410146 -380.50006 0 743200 -380.50006 -380.50006 0.0031827092 0.0078008857 0.0054916464 -0.0037444044 -380.50006 0 743300 -380.50006 -380.50006 0.00038876471 0.00035814817 0.00048635349 0.00032179245 -380.50006 0 743400 -380.50006 -380.50006 -3.8085851e-06 -5.1434456e-05 -2.6254758e-05 6.6263458e-05 -380.50006 0 743457 -380.50006 -380.50006 -2.006165e-06 -1.8247946e-05 1.668062e-05 -4.4511686e-06 -380.50006 0 Loop time of 1.44312 on 1 procs for 719 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 = -380.498736555 -380.500062477 -380.500062477 Force two-norm initial, final = 0.641044 2.20623e-08 Force max component initial, final = 0.520207 1.59412e-08 Final line search alpha, max atom move = 1 1.59412e-08 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2515 | 1.2515 | 1.2515 | 0.0 | 86.72 Neigh | 0.037507 | 0.037507 | 0.037507 | 0.0 | 2.60 Comm | 0.050025 | 0.050025 | 0.050025 | 0.0 | 3.47 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.06 Other | | 0.1031 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36050 ave 36050 max 36050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36050 Ave neighs/atom = 310.776 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 : 743457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743457 -380.43553 -380.43553 93.417173 -465.03601 255.89167 489.39586 -380.43553 0 743500 -380.43646 -380.43646 28.384286 30.648329 10.480501 44.024029 -380.43646 0 743600 -380.4365 -380.4365 0.55859508 2.8220259 -0.72943115 -0.4168095 -380.4365 0 743700 -380.43651 -380.43651 0.11294186 -0.30113632 0.30259148 0.33737041 -380.43651 0 743800 -380.43651 -380.43651 -0.1442392 -0.31868758 0.017670774 -0.13170079 -380.43651 0 743900 -380.43651 -380.43651 0.002329018 0.0024471314 0.0031279262 0.0014119964 -380.43651 0 743929 -380.43651 -380.43651 -0.0058536064 -0.0084061192 0.0056124747 -0.014767175 -380.43651 0 Loop time of 1.51076 on 1 procs for 472 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 = -380.435532072 -380.436505027 -380.436505027 Force two-norm initial, final = 0.637133 1.64451e-05 Force max component initial, final = 0.427437 1.28952e-05 Final line search alpha, max atom move = 1 1.28952e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1642 | 1.1642 | 1.1642 | 0.0 | 77.06 Neigh | 0.16556 | 0.16556 | 0.16556 | 0.0 | 10.96 Comm | 0.024929 | 0.024929 | 0.024929 | 0.0 | 1.65 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.04 Other | | 0.1553 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35982 ave 35982 max 35982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35982 Ave neighs/atom = 310.19 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743929 -380.38303 -380.38303 25.41491 -462.30405 167.46578 371.083 -380.38303 0 744000 -380.3836 -380.3836 6.347633 1.7584888 -1.1366781 18.421088 -380.3836 0 744100 -380.38361 -380.38361 -0.18255715 -0.25637476 -0.3391608 0.047864114 -380.38361 0 744200 -380.38361 -380.38361 -0.001494378 0.015468196 -0.026847184 0.0068958544 -380.38361 0 744300 -380.38361 -380.38361 0.011672541 0.01452856 0.0099844501 0.010504614 -380.38361 0 744400 -380.38361 -380.38361 0.01499941 0.020807312 0.026544747 -0.002353831 -380.38361 0 744500 -380.38361 -380.38361 0.0005928121 -0.0022073397 0.00094197812 0.0030437979 -380.38361 0 744600 -380.38361 -380.38361 0.0016536935 0.0011053901 0.0019060729 0.0019496174 -380.38361 0 744700 -380.38361 -380.38361 1.0060457e-07 5.0867486e-07 -2.4626308e-07 3.9401943e-08 -380.38361 0 744800 -380.38361 -380.38361 -2.518944e-08 3.7866557e-09 -7.7905794e-08 -1.449182e-09 -380.38361 0 744832 -380.38361 -380.38361 1.5018302e-09 -4.8613013e-09 1.1330596e-09 8.2337323e-09 -380.38361 0 Loop time of 2.60867 on 1 procs for 903 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.38303189 -380.383611488 -380.383611488 Force two-norm initial, final = 0.542073 1.084e-11 Force max component initial, final = 0.403811 7.19062e-12 Final line search alpha, max atom move = 1 7.19062e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3538 | 2.3538 | 2.3538 | 0.0 | 90.23 Neigh | 0.042831 | 0.042831 | 0.042831 | 0.0 | 1.64 Comm | 0.074614 | 0.074614 | 0.074614 | 0.0 | 2.86 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.01 Modify | 0.0010939 | 0.0010939 | 0.0010939 | 0.0 | 0.04 Other | | 0.1361 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 744832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744832 -380.35001 -380.35001 7.7199104 -281.66976 77.101285 227.72821 -380.35001 0 744900 -380.35022 -380.35022 2.4460821 3.0101737 -5.5964822 9.9245546 -380.35022 0 745000 -380.35023 -380.35023 0.67849866 0.82093623 0.41785772 0.79670204 -380.35023 0 745100 -380.35023 -380.35023 0.021951955 0.032862097 0.013087813 0.019905954 -380.35023 0 745200 -380.35023 -380.35023 -0.0065073432 -0.0059988663 -0.0072462406 -0.0062769227 -380.35023 0 745300 -380.35023 -380.35023 -6.4818649e-05 -4.9483055e-05 -7.1513479e-05 -7.3459413e-05 -380.35023 0 745400 -380.35023 -380.35023 -6.5837188e-08 -1.0225287e-08 -1.7185046e-07 -1.5435817e-08 -380.35023 0 745500 -380.35023 -380.35023 -8.9212476e-09 -8.0604684e-09 1.0971629e-08 -2.9674904e-08 -380.35023 0 745512 -380.35023 -380.35023 -2.5733432e-09 -1.1717522e-09 -3.1648866e-09 -3.3833909e-09 -380.35023 0 Loop time of 2.10314 on 1 procs for 680 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 = -380.350012813 -380.35022717 -380.35022717 Force two-norm initial, final = 0.325638 4.55208e-12 Force max component initial, final = 0.246043 2.95508e-12 Final line search alpha, max atom move = 1 2.95508e-12 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8935 | 1.8935 | 1.8935 | 0.0 | 90.03 Neigh | 0.01919 | 0.01919 | 0.01919 | 0.0 | 0.91 Comm | 0.030245 | 0.030245 | 0.030245 | 0.0 | 1.44 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.04 Other | | 0.1592 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 745512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745512 -380.34213 -380.34213 -13.253894 -53.733782 -22.148572 36.120673 -380.34213 0 745600 -380.34216 -380.34216 -2.6200685 -7.0737719 -0.042396215 -0.7440375 -380.34216 0 745700 -380.34216 -380.34216 0.84825363 0.14426512 2.606908 -0.20641227 -380.34216 0 745800 -380.34216 -380.34216 -0.15946266 -0.18457462 -0.33509914 0.041285781 -380.34216 0 745900 -380.34216 -380.34216 -0.0018523096 -0.00047493139 -0.0030469147 -0.0020350827 -380.34216 0 746000 -380.34216 -380.34216 -5.5203546e-05 -8.5593996e-06 -0.00012157777 -3.5473469e-05 -380.34216 0 746100 -380.34216 -380.34216 -6.8196954e-07 -4.2684558e-07 -8.7415486e-07 -7.4490818e-07 -380.34216 0 746167 -380.34216 -380.34216 5.3332782e-10 1.353984e-09 4.4576754e-10 -1.9976811e-10 -380.34216 0 Loop time of 1.76861 on 1 procs for 655 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 = -380.342132523 -380.342163782 -380.342163782 Force two-norm initial, final = 0.0615194 2.04813e-12 Force max component initial, final = 0.0469384 1.18278e-12 Final line search alpha, max atom move = 1 1.18278e-12 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6067 | 1.6067 | 1.6067 | 0.0 | 90.84 Neigh | 0.016313 | 0.016313 | 0.016313 | 0.0 | 0.92 Comm | 0.028866 | 0.028866 | 0.028866 | 0.0 | 1.63 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.05 Other | | 0.1158 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 746167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746167 -380.35976 -380.35976 -49.279196 167.1834 -125.43578 -189.5852 -380.35976 0 746200 -380.35994 -380.35994 -16.807984 -20.289774 -20.974254 -9.1599229 -380.35994 0 746300 -380.35996 -380.35996 -0.80453613 1.3628166 -4.971091 1.194666 -380.35996 0 746400 -380.35996 -380.35996 -0.40160728 -0.0031497674 -0.93966744 -0.26200463 -380.35996 0 746500 -380.35996 -380.35996 0.023032477 -0.22805057 -0.051018221 0.34816622 -380.35996 0 746558 -380.35996 -380.35996 -0.025416999 -0.02523918 -0.028662601 -0.022349217 -380.35996 0 Loop time of 1.02325 on 1 procs for 391 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.359756914 -380.359962785 -380.359962785 Force two-norm initial, final = 0.250113 4.21807e-05 Force max component initial, final = 0.165608 2.50377e-05 Final line search alpha, max atom move = 1 2.50377e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92044 | 0.92044 | 0.92044 | 0.0 | 89.95 Neigh | 0.032265 | 0.032265 | 0.032265 | 0.0 | 3.15 Comm | 0.018351 | 0.018351 | 0.018351 | 0.0 | 1.79 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.04 Other | | 0.05163 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746558 -380.39851 -380.39851 -101.29579 327.13356 -225.81046 -405.21047 -380.39851 0 746600 -380.39917 -380.39917 -5.506569 -21.41962 28.689607 -23.789694 -380.39917 0 746700 -380.39919 -380.39919 -2.8534315 -3.3422901 -4.1199086 -1.0980957 -380.39919 0 746800 -380.39919 -380.39919 0.024861591 0.013912032 -0.24234532 0.30301806 -380.39919 0 746900 -380.39919 -380.39919 0.04228239 0.038771197 0.03424344 0.053832533 -380.39919 0 747000 -380.39919 -380.39919 -7.3675605e-05 -8.1512658e-05 -8.4951543e-05 -5.4562613e-05 -380.39919 0 747100 -380.39919 -380.39919 -1.0122914e-05 -3.0093849e-07 -2.5734494e-05 -4.3333112e-06 -380.39919 0 747200 -380.39919 -380.39919 -5.8040897e-09 -1.5010976e-07 -6.9569714e-08 2.022672e-07 -380.39919 0 747213 -380.39919 -380.39919 -8.9551603e-09 -6.7788086e-08 1.9982305e-08 2.09403e-08 -380.39919 0 Loop time of 1.47958 on 1 procs for 655 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 = -380.39851436 -380.39919445 -380.39919445 Force two-norm initial, final = 0.501554 6.58665e-11 Force max component initial, final = 0.353944 5.91926e-11 Final line search alpha, max atom move = 1 5.91926e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2507 | 1.2507 | 1.2507 | 0.0 | 84.53 Neigh | 0.032899 | 0.032899 | 0.032899 | 0.0 | 2.22 Comm | 0.043274 | 0.043274 | 0.043274 | 0.0 | 2.92 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.05 Other | | 0.1518 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 747213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747213 -380.4519 -380.4519 -209.93041 288.62753 -328.35257 -590.06619 -380.4519 0 747300 -380.45317 -380.45317 -7.3942073 -5.1973654 -7.8013617 -9.1838949 -380.45317 0 747400 -380.45317 -380.45317 -0.089052775 0.12672202 -1.8036283 1.4097479 -380.45317 0 747500 -380.45317 -380.45317 2.8229626 2.0360318 2.3710305 4.0618256 -380.45317 0 747600 -380.45318 -380.45318 0.10628332 1.2990439 -0.15531618 -0.82487782 -380.45318 0 747700 -380.45318 -380.45318 -0.0083413185 -0.0111404 0.0020766191 -0.015960174 -380.45318 0 747800 -380.45318 -380.45318 -5.6820781e-05 -1.249371e-06 2.0593978e-05 -0.00018980695 -380.45318 0 747900 -380.45318 -380.45318 -8.3988319e-07 6.7743309e-05 8.2277018e-06 -7.849066e-05 -380.45318 0 748000 -380.45318 -380.45318 -2.149266e-08 4.332396e-08 -1.4390537e-08 -9.3411404e-08 -380.45318 0 748006 -380.45318 -380.45318 -1.6998894e-07 -1.5640181e-07 -3.3284625e-08 -3.2028038e-07 -380.45318 0 Loop time of 2.25619 on 1 procs for 793 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 = -380.451899651 -380.453175193 -380.453175193 Force two-norm initial, final = 0.650335 3.12975e-10 Force max component initial, final = 0.515362 2.79764e-10 Final line search alpha, max atom move = 1 2.79764e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9394 | 1.9394 | 1.9394 | 0.0 | 85.96 Neigh | 0.10291 | 0.10291 | 0.10291 | 0.0 | 4.56 Comm | 0.052068 | 0.052068 | 0.052068 | 0.0 | 2.31 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.01 Modify | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 0.04 Other | | 0.1606 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 748006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748006 -380.51457 -380.51457 -355.83739 69.551247 -434.87318 -702.19023 -380.51457 0 748100 -380.51619 -380.51619 -5.5573406 -1.1167786 -10.907642 -4.6476009 -380.51619 0 748200 -380.51619 -380.51619 0.81050008 1.8205585 0.06363319 0.54730853 -380.51619 0 748300 -380.51619 -380.51619 -0.13530437 -0.43563831 1.4071985 -1.3774733 -380.51619 0 748400 -380.51619 -380.51619 0.0041850463 -0.03690237 -0.14008758 0.18954509 -380.51619 0 748500 -380.51619 -380.51619 -0.0058131163 -0.0082500155 -0.0072343149 -0.0019550186 -380.51619 0 748600 -380.51619 -380.51619 -6.3431098e-05 -5.3270952e-05 -0.00010211655 -3.4905787e-05 -380.51619 0 748700 -380.51619 -380.51619 -7.1614689e-06 -5.3245455e-06 -3.6678605e-06 -1.2492001e-05 -380.51619 0 748800 -380.51619 -380.51619 -5.7927225e-09 1.0518567e-09 -8.713313e-09 -9.7167112e-09 -380.51619 0 748820 -380.51619 -380.51619 -3.8413924e-08 -4.0926125e-08 1.1944226e-09 -7.5510069e-08 -380.51619 0 Loop time of 2.44166 on 1 procs for 814 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 = -380.514569765 -380.516188652 -380.516188652 Force two-norm initial, final = 0.735073 7.51825e-11 Force max component initial, final = 0.613186 6.59405e-11 Final line search alpha, max atom move = 1 6.59405e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1705 | 2.1705 | 2.1705 | 0.0 | 88.89 Neigh | 0.061902 | 0.061902 | 0.061902 | 0.0 | 2.54 Comm | 0.04496 | 0.04496 | 0.04496 | 0.0 | 1.84 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.0093691 | 0.0093691 | 0.0093691 | 0.0 | 0.38 Other | | 0.1547 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 748820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748820 -380.5792 -380.5792 -388.60106 -24.384911 -515.33654 -626.08174 -380.5792 0 748900 -380.58031 -380.58031 -2.0871168 7.8389418 -4.2858691 -9.8144232 -380.58031 0 749000 -380.58032 -380.58032 3.4280639 4.6510666 3.245496 2.3876291 -380.58032 0 749100 -380.58032 -380.58032 -1.5445472 -1.7279195 -1.0028466 -1.9028754 -380.58032 0 749200 -380.58032 -380.58032 -0.080404777 -0.1054175 -0.058908282 -0.07688855 -380.58032 0 749300 -380.58032 -380.58032 -0.0054869233 0.0082381591 0.0034926174 -0.028191547 -380.58032 0 749400 -380.58032 -380.58032 0.00034966456 0.00031810737 0.00029678511 0.0004341012 -380.58032 0 749500 -380.58032 -380.58032 -4.3377238e-06 -7.6742049e-06 -5.5481378e-06 2.0917143e-07 -380.58032 0 749600 -380.58032 -380.58032 3.4538925e-09 7.9898111e-08 -1.09039e-08 -5.8632534e-08 -380.58032 0 749612 -380.58032 -380.58032 -4.4827709e-09 7.0101863e-10 -8.2172435e-09 -5.9320878e-09 -380.58032 0 Loop time of 2.25856 on 1 procs for 792 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 = -380.579201271 -380.580317403 -380.580317403 Force two-norm initial, final = 0.716589 2.50544e-11 Force max component initial, final = 0.546585 7.17342e-12 Final line search alpha, max atom move = 1 7.17342e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0077 | 2.0077 | 2.0077 | 0.0 | 88.89 Neigh | 0.03306 | 0.03306 | 0.03306 | 0.0 | 1.46 Comm | 0.049748 | 0.049748 | 0.049748 | 0.0 | 2.20 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.04 Other | | 0.1669 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 749612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749612 -380.63278 -380.63278 -270.82158 129.28594 -534.51661 -407.23408 -380.63278 0 749700 -380.63322 -380.63322 -1.9244911 0.48075394 -1.7464058 -4.5078213 -380.63322 0 749800 -380.63322 -380.63322 -0.10386894 -0.032153132 0.13590613 -0.41535982 -380.63322 0 749900 -380.63322 -380.63322 -0.0095562524 0.017389161 -0.030459258 -0.01559866 -380.63322 0 750000 -380.63322 -380.63322 0.00024180615 -0.0033486781 0.0040010818 7.3014738e-05 -380.63322 0 750100 -380.63322 -380.63322 1.9449051e-08 7.0514473e-07 -6.9223602e-07 4.543845e-08 -380.63322 0 750200 -380.63322 -380.63322 3.9561714e-08 4.0081858e-08 8.7452275e-08 -8.8489909e-09 -380.63322 0 750270 -380.63322 -380.63322 2.888273e-09 5.2576077e-09 -1.9268521e-10 3.5998966e-09 -380.63322 0 Loop time of 1.68882 on 1 procs for 658 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 = -380.632775761 -380.633223165 -380.633223165 Force two-norm initial, final = 0.600412 7.00821e-12 Force max component initial, final = 0.466529 4.58707e-12 Final line search alpha, max atom move = 1 4.58707e-12 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5178 | 1.5178 | 1.5178 | 0.0 | 89.87 Neigh | 0.035514 | 0.035514 | 0.035514 | 0.0 | 2.10 Comm | 0.027324 | 0.027324 | 0.027324 | 0.0 | 1.62 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.04 Other | | 0.1073 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 750270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750270 -380.6642 -380.6642 -113.75433 354.22109 -503.75804 -191.72604 -380.6642 0 750300 -380.6644 -380.6644 -14.942643 -3.3593917 -20.783205 -20.685334 -380.6644 0 750400 -380.66441 -380.66441 -4.5211344 -1.7789746 -4.4809889 -7.3034398 -380.66441 0 750500 -380.66441 -380.66441 -0.0011564624 -0.94394679 1.7222729 -0.78179554 -380.66441 0 750600 -380.66441 -380.66441 0.01678425 -0.13707687 0.16850239 0.018927222 -380.66441 0 750700 -380.66441 -380.66441 0.0023268468 -0.044259631 0.15246279 -0.10122262 -380.66441 0 750752 -380.66441 -380.66441 6.8226125e-05 -0.00010873897 -5.0162968e-05 0.00036358032 -380.66441 0 Loop time of 0.994504 on 1 procs for 482 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 = -380.664198796 -380.664410684 -380.664410684 Force two-norm initial, final = 0.563485 1.23726e-06 Force max component initial, final = 0.439609 3.17277e-07 Final line search alpha, max atom move = 1 3.17277e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82513 | 0.82513 | 0.82513 | 0.0 | 82.97 Neigh | 0.059417 | 0.059417 | 0.059417 | 0.0 | 5.97 Comm | 0.029427 | 0.029427 | 0.029427 | 0.0 | 2.96 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.05 Other | | 0.07991 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 750752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750752 -380.6684 -380.6684 45.371602 558.38556 -440.658 18.387252 -380.6684 0 750800 -380.66859 -380.66859 -3.1899696 -6.4876865 -3.1702915 0.088069425 -380.66859 0 750900 -380.66859 -380.66859 3.7727001 2.3340479 3.5676153 5.4164372 -380.66859 0 751000 -380.66859 -380.66859 -0.90615416 -1.3598394 1.3382446 -2.6968677 -380.66859 0 751100 -380.66859 -380.66859 0.056447294 -0.41614533 0.18497334 0.40051387 -380.66859 0 751200 -380.66859 -380.66859 -0.061610653 -0.074633231 -0.2391138 0.12891508 -380.66859 0 751300 -380.66859 -380.66859 0.031054717 0.00088626881 0.031338477 0.060939404 -380.66859 0 751400 -380.66859 -380.66859 -2.6315354e-05 -1.2580059e-05 1.3626361e-05 -7.9992364e-05 -380.66859 0 751500 -380.66859 -380.66859 7.470899e-07 7.5726221e-06 -1.5656342e-05 1.032499e-05 -380.66859 0 751600 -380.66859 -380.66859 1.1533801e-08 1.4337313e-08 1.3188086e-08 7.0760041e-09 -380.66859 0 751681 -380.66859 -380.66859 -2.4146322e-09 -2.7356182e-09 -2.8323173e-09 -1.6759611e-09 -380.66859 0 Loop time of 2.25705 on 1 procs for 929 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 = -380.668402538 -380.668594902 -380.668594902 Force two-norm initial, final = 0.621052 4.35558e-12 Force max component initial, final = 0.487245 2.47245e-12 Final line search alpha, max atom move = 1 2.47245e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0464 | 2.0464 | 2.0464 | 0.0 | 90.67 Neigh | 0.0080342 | 0.0080342 | 0.0080342 | 0.0 | 0.36 Comm | 0.0531 | 0.0531 | 0.0531 | 0.0 | 2.35 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.0011253 | 0.0011253 | 0.0011253 | 0.0 | 0.05 Other | | 0.1481 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 751681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751681 -380.64381 -380.64381 179.04306 676.86694 -362.60783 222.87006 -380.64381 0 751700 -380.6441 -380.6441 -11.650265 -49.859837 29.064244 -14.155202 -380.6441 0 751800 -380.64411 -380.64411 0.097686416 -3.0286695 -2.6353702 5.9570989 -380.64411 0 751900 -380.64412 -380.64412 -2.9481769 -4.9356611 -2.6519635 -1.2569062 -380.64412 0 752000 -380.64412 -380.64412 0.29703642 0.40758779 -0.016234377 0.49975585 -380.64412 0 752100 -380.64412 -380.64412 -0.0057011475 0.050850851 -0.046104043 -0.021850251 -380.64412 0 752200 -380.64412 -380.64412 0.0076295078 0.054101466 -0.013744887 -0.017468055 -380.64412 0 752300 -380.64412 -380.64412 0.014158474 0.010526388 0.018152272 0.013796763 -380.64412 0 752330 -380.64412 -380.64412 0.0052355233 0.0050562468 0.036212504 -0.025562181 -380.64412 0 Loop time of 2.01107 on 1 procs for 649 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 = -380.6438076 -380.64411879 -380.64411879 Force two-norm initial, final = 0.698525 4.17302e-05 Force max component initial, final = 0.590649 3.16152e-05 Final line search alpha, max atom move = 1 3.16152e-05 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6882 | 1.6882 | 1.6882 | 0.0 | 83.95 Neigh | 0.096736 | 0.096736 | 0.096736 | 0.0 | 4.81 Comm | 0.08376 | 0.08376 | 0.08376 | 0.0 | 4.16 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.04 Other | | 0.1414 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 Neighbor list builds = 64 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 : 752330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752330 -380.59059 -380.59059 254.67253 656.55296 -289.12693 396.59155 -380.59059 0 752400 -380.59112 -380.59112 -0.55002913 -9.6106913 -3.4396121 11.400216 -380.59112 0 752500 -380.59113 -380.59113 -0.58634634 -0.99619026 1.0080234 -1.7708721 -380.59113 0 752600 -380.59113 -380.59113 -0.0036578853 -0.039995908 0.0085170721 0.02050518 -380.59113 0 752700 -380.59113 -380.59113 -9.3928638e-07 0.00047526865 -0.00048976787 1.168136e-05 -380.59113 0 752800 -380.59113 -380.59113 6.9646234e-10 1.4735254e-08 -1.6269046e-08 3.6231789e-09 -380.59113 0 752900 -380.59113 -380.59113 -3.82744e-09 -2.5855962e-09 -7.4307336e-09 -1.4659901e-09 -380.59113 0 752949 -380.59113 -380.59113 2.6203031e-09 -2.9455414e-09 8.2760246e-09 2.5304261e-09 -380.59113 0 Loop time of 1.36589 on 1 procs for 619 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 = -380.590585913 -380.591132694 -380.591132694 Force two-norm initial, final = 0.717896 8.36572e-12 Force max component initial, final = 0.57299 7.22641e-12 Final line search alpha, max atom move = 1 7.22641e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2051 | 1.2051 | 1.2051 | 0.0 | 88.23 Neigh | 0.046178 | 0.046178 | 0.046178 | 0.0 | 3.38 Comm | 0.026785 | 0.026785 | 0.026785 | 0.0 | 1.96 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.05 Other | | 0.08696 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 752949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752949 -380.5099 -380.5099 259.15597 498.97907 -241.81226 520.30109 -380.5099 0 753000 -380.51071 -380.51071 -3.967693 -12.175277 -8.9614785 9.2336763 -380.51071 0 753100 -380.51076 -380.51076 -5.017074 -5.7390608 -6.5969917 -2.7151694 -380.51076 0 753200 -380.51076 -380.51076 1.8116027 1.7070326 0.87347914 2.8542963 -380.51076 0 753300 -380.51076 -380.51076 0.84254814 0.88573697 1.0672832 0.57462422 -380.51076 0 753400 -380.51076 -380.51076 0.0010556591 -0.0051692431 -0.0097601749 0.018096395 -380.51076 0 753500 -380.51076 -380.51076 -0.017557636 -0.019829238 -0.019161738 -0.013681932 -380.51076 0 753600 -380.51076 -380.51076 -0.00060961415 -0.0036770225 -0.00047204173 0.0023202217 -380.51076 0 753700 -380.51076 -380.51076 -3.7311688e-05 -0.0036619138 0.0042484229 -0.00069844413 -380.51076 0 753800 -380.51076 -380.51076 -3.7659752e-06 -4.3980785e-06 -2.548088e-06 -4.351759e-06 -380.51076 0 753900 -380.51076 -380.51076 1.1732215e-07 2.9003935e-08 2.6345562e-07 5.9506906e-08 -380.51076 0 754000 -380.51076 -380.51076 -6.0661884e-09 7.9580298e-09 -1.8822897e-08 -7.333698e-09 -380.51076 0 754002 -380.51076 -380.51076 -2.0674727e-09 1.6807234e-09 -3.6676652e-09 -4.2154763e-09 -380.51076 0 Loop time of 2.24989 on 1 procs for 1053 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 = -380.509901033 -380.51076054 -380.51076054 Force two-norm initial, final = 0.669131 5.81154e-12 Force max component initial, final = 0.454159 3.67952e-12 Final line search alpha, max atom move = 1 3.67952e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0092 | 2.0092 | 2.0092 | 0.0 | 89.30 Neigh | 0.054168 | 0.054168 | 0.054168 | 0.0 | 2.41 Comm | 0.043112 | 0.043112 | 0.043112 | 0.0 | 1.92 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.0011969 | 0.0011969 | 0.0011969 | 0.0 | 0.05 Other | | 0.142 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 754002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754002 -380.40332 -380.40332 193.96578 233.81613 -234.06165 582.14287 -380.40332 0 754100 -380.40445 -380.40445 8.4706548 10.616608 6.3883017 8.4070548 -380.40445 0 754200 -380.40445 -380.40445 0.04923946 -0.0087907751 0.10776088 0.048748276 -380.40445 0 754300 -380.40445 -380.40445 0.054658256 0.040697152 0.064191289 0.059086329 -380.40445 0 754400 -380.40445 -380.40445 0.00025600235 -0.00015932866 0.00079250131 0.0001348344 -380.40445 0 754500 -380.40445 -380.40445 -1.4660561e-09 -5.0131976e-09 4.5317e-11 5.697123e-10 -380.40445 0 754583 -380.40445 -380.40445 1.0850394e-09 -1.8390309e-09 -7.1088923e-10 5.8050384e-09 -380.40445 0 Loop time of 1.68561 on 1 procs for 581 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 = -380.403315061 -380.404450353 -380.404450353 Force two-norm initial, final = 0.593483 7.85277e-12 Force max component initial, final = 0.508235 5.06741e-12 Final line search alpha, max atom move = 1 5.06741e-12 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5184 | 1.5184 | 1.5184 | 0.0 | 90.08 Neigh | 0.03938 | 0.03938 | 0.03938 | 0.0 | 2.34 Comm | 0.040453 | 0.040453 | 0.040453 | 0.0 | 2.40 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.04 Other | | 0.08663 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 754583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754583 -380.27337 -380.27337 125.86915 -32.019016 -208.66886 618.29533 -380.27337 0 754600 -380.27462 -380.27462 36.376101 55.508368 20.64937 32.970564 -380.27462 0 754700 -380.27486 -380.27486 -6.0447479 -10.613242 -6.8277212 -0.69328049 -380.27486 0 754800 -380.27488 -380.27488 1.6682986 5.0808687 2.0769746 -2.1529474 -380.27488 0 754900 -380.27488 -380.27488 0.87387432 -1.2757441 1.0850803 2.8122867 -380.27488 0 755000 -380.27488 -380.27488 -0.057139105 -0.12203587 -0.050111119 0.00072967286 -380.27488 0 755100 -380.27488 -380.27488 -0.04125663 -0.034859566 -0.014631308 -0.074279016 -380.27488 0 755200 -380.27488 -380.27488 -0.0018414851 -0.0018086343 -0.0027623588 -0.00095346214 -380.27488 0 755300 -380.27488 -380.27488 1.879751e-07 -1.8958278e-06 -1.8520832e-06 4.3118363e-06 -380.27488 0 755361 -380.27488 -380.27488 1.8413188e-07 4.2926523e-07 4.3397778e-07 -3.1084735e-07 -380.27488 0 Loop time of 1.6206 on 1 procs for 778 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 = -380.27336619 -380.274884681 -380.274884681 Force two-norm initial, final = 0.583269 6.13088e-10 Force max component initial, final = 0.539882 3.79039e-10 Final line search alpha, max atom move = 1 3.79039e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3884 | 1.3884 | 1.3884 | 0.0 | 85.67 Neigh | 0.062798 | 0.062798 | 0.062798 | 0.0 | 3.87 Comm | 0.060721 | 0.060721 | 0.060721 | 0.0 | 3.75 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.06 Other | | 0.1076 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 755361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755361 -380.12522 -380.12522 71.708421 -258.08313 -175.3658 648.57419 -380.12522 0 755400 -380.1273 -380.1273 13.313269 9.8498554 21.14086 8.949093 -380.1273 0 755500 -380.12743 -380.12743 -0.047619551 0.33224319 -0.88528536 0.41018351 -380.12743 0 755600 -380.12743 -380.12743 0.56444676 -0.18181785 1.0034914 0.87166678 -380.12743 0 755700 -380.12743 -380.12743 0.47578276 0.89903071 0.36306983 0.16524776 -380.12743 0 755800 -380.12743 -380.12743 -0.00047926732 -0.0006242887 0.0057613269 -0.0065748401 -380.12743 0 755900 -380.12743 -380.12743 0.00080954113 0.00017057984 0.0029671432 -0.0007090996 -380.12743 0 Loop time of 1.10087 on 1 procs for 539 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 = -380.12522324 -380.127433942 -380.127433942 Force two-norm initial, final = 0.645695 2.73137e-06 Force max component initial, final = 0.566395 2.59163e-06 Final line search alpha, max atom move = 1 2.59163e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94159 | 0.94159 | 0.94159 | 0.0 | 85.53 Neigh | 0.05576 | 0.05576 | 0.05576 | 0.0 | 5.07 Comm | 0.023845 | 0.023845 | 0.023845 | 0.0 | 2.17 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.06 Other | | 0.07894 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 755900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755900 -379.96569 -379.96569 25.107366 -427.22453 -158.99619 661.54282 -379.96569 0 756000 -379.96877 -379.96877 -7.1302527 -23.021904 -14.550268 16.181414 -379.96877 0 756100 -379.96878 -379.96878 -0.26492721 5.1196797 0.68329086 -6.5977522 -379.96878 0 756200 -379.96878 -379.96878 0.032594732 0.016471475 0.074753311 0.0065594089 -379.96878 0 756239 -379.96878 -379.96878 -0.0048727083 0.018916851 -0.0044154348 -0.029119541 -379.96878 0 Loop time of 0.786788 on 1 procs for 339 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 = -379.96569301 -379.968783023 -379.968783023 Force two-norm initial, final = 0.723126 6.51251e-05 Force max component initial, final = 0.577796 2.54253e-05 Final line search alpha, max atom move = 1 2.54253e-05 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68774 | 0.68774 | 0.68774 | 0.0 | 87.41 Neigh | 0.040797 | 0.040797 | 0.040797 | 0.0 | 5.19 Comm | 0.016121 | 0.016121 | 0.016121 | 0.0 | 2.05 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.01 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.05 Other | | 0.04164 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 756239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756239 -379.8029 -379.8029 30.467581 -438.14881 -122.24539 651.79694 -379.8029 0 756300 -379.80657 -379.80657 55.687098 70.057919 79.534373 17.469003 -379.80657 0 756400 -379.80671 -379.80671 -23.789785 -27.846439 -22.845106 -20.67781 -379.80671 0 756500 -379.80672 -379.80672 2.1984154 8.0710377 8.3828175 -9.858609 -379.80672 0 756600 -379.80673 -379.80673 0.25635853 0.35427569 -0.52842643 0.94322634 -379.80673 0 756700 -379.80673 -379.80673 0.044292285 0.039764856 -0.065360533 0.15847253 -379.80673 0 756800 -379.80673 -379.80673 0.01132198 0.0038731553 0.0090912394 0.021001547 -379.80673 0 756900 -379.80673 -379.80673 0.0005560479 0.00041886324 -0.0002557587 0.0015050392 -379.80673 0 757000 -379.80673 -379.80673 5.9384432e-06 1.1139131e-05 1.003898e-05 -3.3627823e-06 -379.80673 0 757095 -379.80673 -379.80673 1.6691548e-08 2.6414997e-09 4.4954308e-09 4.2937715e-08 -379.80673 0 Loop time of 2.25209 on 1 procs for 856 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 = -379.802895808 -379.806727299 -379.806727299 Force two-norm initial, final = 0.720992 3.8576e-11 Force max component initial, final = 0.56937 3.74976e-11 Final line search alpha, max atom move = 1 3.74976e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7952 | 1.7952 | 1.7952 | 0.0 | 79.71 Neigh | 0.24113 | 0.24113 | 0.24113 | 0.0 | 10.71 Comm | 0.049942 | 0.049942 | 0.049942 | 0.0 | 2.22 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.04 Other | | 0.1647 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 Neighbor list builds = 276 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757095 -379.78115 -379.78115 39.088472 34.995607 -38.82938 121.09919 -379.78115 0 757100 -379.78121 -379.78121 -133.73249 -131.04234 -122.35733 -147.79781 -379.78121 0 757200 -379.78125 -379.78125 1.5812732 1.9562946 -2.1491885 4.9367135 -379.78125 0 757300 -379.78126 -379.78126 0.27612376 0.43966812 0.51753841 -0.12883524 -379.78126 0 757400 -379.78126 -379.78126 0.86737914 0.88166152 0.63554885 1.0849271 -379.78126 0 757500 -379.78126 -379.78126 -0.0040504299 0.010640564 0.0017867976 -0.024578652 -379.78126 0 757600 -379.78126 -379.78126 -0.00047652228 -0.00063414798 -0.00062147265 -0.00017394621 -379.78126 0 757700 -379.78126 -379.78126 -2.8830935e-05 -2.1305042e-05 -3.2691341e-05 -3.2496424e-05 -379.78126 0 757800 -379.78126 -379.78126 6.6911683e-08 7.6518569e-08 4.3731062e-08 8.0485419e-08 -379.78126 0 757900 -379.78126 -379.78126 3.6305319e-08 1.3646091e-08 4.9527808e-08 4.5742057e-08 -379.78126 0 757959 -379.78126 -379.78126 -6.8044185e-09 -4.7657913e-09 -2.3645795e-09 -1.3282885e-08 -379.78126 0 Loop time of 2.28458 on 1 procs for 864 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 = -379.781145137 -379.781255805 -379.781255805 Force two-norm initial, final = 0.119063 1.29892e-11 Force max component initial, final = 0.105807 1.16054e-11 Final line search alpha, max atom move = 1 1.16054e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0411 | 2.0411 | 2.0411 | 0.0 | 89.34 Neigh | 0.058622 | 0.058622 | 0.058622 | 0.0 | 2.57 Comm | 0.050698 | 0.050698 | 0.050698 | 0.0 | 2.22 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.04 Other | | 0.133 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 757959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757959 -379.61775 -379.61775 105.40466 -317.61591 -29.048451 662.87835 -379.61775 0 758000 -379.62248 -379.62248 38.226942 -98.22887 166.9552 45.954491 -379.62248 0 758100 -379.62273 -379.62273 -1.41132 -1.3464451 -12.150308 9.2627935 -379.62273 0 758200 -379.62277 -379.62277 0.6741778 0.66736032 1.4511621 -0.095988981 -379.62277 0 758300 -379.62277 -379.62277 -0.19738533 -0.30463597 -0.020311315 -0.26720869 -379.62277 0 758400 -379.62277 -379.62277 -0.0013915255 -0.00043938325 0.0010888292 -0.0048240225 -379.62277 0 758500 -379.62277 -379.62277 -0.00028292845 -0.00037414107 -0.00035019744 -0.00012444685 -379.62277 0 758600 -379.62277 -379.62277 -2.7698374e-06 -1.099309e-05 -8.1639675e-06 1.0847546e-05 -379.62277 0 758700 -379.62277 -379.62277 4.2857181e-07 2.8811855e-08 -6.7155993e-08 1.3240596e-06 -379.62277 0 758800 -379.62277 -379.62277 -2.1818799e-09 -4.4449992e-09 -2.7636764e-09 6.6303596e-10 -379.62277 0 758814 -379.62277 -379.62277 -4.4004831e-09 1.8072145e-09 8.953802e-10 -1.5904044e-08 -379.62277 0 Loop time of 2.04674 on 1 procs for 855 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 = -379.617750773 -379.622767745 -379.622767745 Force two-norm initial, final = 0.677361 1.42131e-11 Force max component initial, final = 0.579212 1.38945e-11 Final line search alpha, max atom move = 1 1.38945e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7748 | 1.7748 | 1.7748 | 0.0 | 86.71 Neigh | 0.092206 | 0.092206 | 0.092206 | 0.0 | 4.51 Comm | 0.038782 | 0.038782 | 0.038782 | 0.0 | 1.89 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00099254 | 0.00099254 | 0.00099254 | 0.0 | 0.05 Other | | 0.1397 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 109 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758814 -379.47555 -379.47555 137.44631 -210.33854 -15.754366 638.43185 -379.47555 0 758900 -379.48035 -379.48035 -13.083859 -2.8161451 6.9948509 -43.430283 -379.48035 0 759000 -379.48049 -379.48049 -2.2842463 -5.8948257 -0.4528985 -0.50501486 -379.48049 0 759100 -379.4805 -379.4805 -1.7754896 -3.3593992 -3.5032906 1.5362209 -379.4805 0 759200 -379.4805 -379.4805 -0.00035644914 0.021206334 -0.034226251 0.011950569 -379.4805 0 759300 -379.4805 -379.4805 -0.0029543045 -0.0031503892 -0.010320575 0.0046080504 -379.4805 0 759400 -379.4805 -379.4805 -0.00029275998 -7.8644666e-05 -0.001026339 0.00022670372 -379.4805 0 759500 -379.4805 -379.4805 -2.0870809e-05 -1.2884105e-05 -3.0153566e-05 -1.9574756e-05 -379.4805 0 759528 -379.4805 -379.4805 1.4226033e-07 1.4626243e-06 4.2797756e-06 -5.3156189e-06 -379.4805 0 Loop time of 2.28783 on 1 procs for 714 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 = -379.475545971 -379.48050274 -379.48050274 Force two-norm initial, final = 0.622036 6.34904e-09 Force max component initial, final = 0.558062 4.64603e-09 Final line search alpha, max atom move = 1 4.64603e-09 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8277 | 1.8277 | 1.8277 | 0.0 | 79.89 Neigh | 0.21403 | 0.21403 | 0.21403 | 0.0 | 9.36 Comm | 0.11322 | 0.11322 | 0.11322 | 0.0 | 4.95 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.04 Other | | 0.1318 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 145 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759528 -379.35608 -379.35608 155.33797 -138.26312 -26.501627 630.77864 -379.35608 0 759600 -379.36059 -379.36059 -36.9596 -45.615778 -72.882277 7.619254 -379.36059 0 759700 -379.36069 -379.36069 0.20228499 0.22874576 0.058299576 0.31980965 -379.36069 0 759800 -379.36069 -379.36069 0.64029701 0.048163447 0.5768268 1.2959008 -379.36069 0 759900 -379.36069 -379.36069 -0.003955622 0.43316898 0.26617692 -0.71121277 -379.36069 0 760000 -379.36069 -379.36069 0.17166957 -0.1158803 -0.051243701 0.6821327 -379.36069 0 760100 -379.36069 -379.36069 -0.15063376 -0.14691843 -0.24532878 -0.05965407 -379.36069 0 760200 -379.36069 -379.36069 -0.0072504737 -0.026755146 -0.18731969 0.19232341 -379.36069 0 760300 -379.36069 -379.36069 0.0077645726 -0.0063144798 0.0054698677 0.02413833 -379.36069 0 760400 -379.36069 -379.36069 0.0011451621 -0.0028665763 0.005137193 0.0011648697 -379.36069 0 760491 -379.36069 -379.36069 -7.2917859e-05 -9.0111208e-05 8.7843394e-06 -0.00013742671 -379.36069 0 Loop time of 3.0084 on 1 procs for 963 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 = -379.356084678 -379.360688895 -379.360688895 Force two-norm initial, final = 0.593619 1.44673e-07 Force max component initial, final = 0.551622 1.20173e-07 Final line search alpha, max atom move = 1 1.20173e-07 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5645 | 2.5645 | 2.5645 | 0.0 | 85.24 Neigh | 0.13395 | 0.13395 | 0.13395 | 0.0 | 4.45 Comm | 0.079884 | 0.079884 | 0.079884 | 0.0 | 2.66 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0011666 | 0.0011666 | 0.0011666 | 0.0 | 0.04 Other | | 0.2287 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760491 -379.26332 -379.26332 128.96698 -157.47908 -67.724848 612.10488 -379.26332 0 760500 -379.26543 -379.26543 -233.68963 -743.00298 -40.797203 82.731288 -379.26543 0 760600 -379.26692 -379.26692 17.361784 7.5681008 -14.022318 58.539568 -379.26692 0 760700 -379.26698 -379.26698 0.2440637 0.57652038 -1.1019504 1.2576211 -379.26698 0 760800 -379.26699 -379.26699 0.28088846 -2.6344657 0.5495083 2.9276228 -379.26699 0 760900 -379.26699 -379.26699 0.0041245065 0.0023058659 0.0064709417 0.0035967119 -379.26699 0 760951 -379.26699 -379.26699 0.0037373802 0.0045180799 0.0015385762 0.0051554844 -379.26699 0 Loop time of 1.83114 on 1 procs for 460 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 = -379.263315858 -379.266987259 -379.266987259 Force two-norm initial, final = 0.574926 6.32234e-06 Force max component initial, final = 0.535561 4.51028e-06 Final line search alpha, max atom move = 1 4.51028e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.439 | 1.439 | 1.439 | 0.0 | 78.58 Neigh | 0.19517 | 0.19517 | 0.19517 | 0.0 | 10.66 Comm | 0.056079 | 0.056079 | 0.056079 | 0.0 | 3.06 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.03 Other | | 0.1402 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35827 ave 35827 max 35827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35827 Ave neighs/atom = 308.853 Neighbor list builds = 147 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760951 -379.19603 -379.19603 6.7924265 -360.19682 -128.4716 509.0457 -379.19603 0 761000 -379.1978 -379.1978 -21.468224 -37.450629 22.392656 -49.3467 -379.1978 0 761100 -379.19794 -379.19794 -5.880912 -0.42630434 -8.8430862 -8.3733455 -379.19794 0 761200 -379.19796 -379.19796 0.95666037 2.4487171 -0.2032214 0.62448537 -379.19796 0 761300 -379.19796 -379.19796 0.17791402 0.11994742 0.28360385 0.13019079 -379.19796 0 761400 -379.19796 -379.19796 0.034247396 0.06136334 0.0073392981 0.034039549 -379.19796 0 761500 -379.19796 -379.19796 0.005661778 -0.00071311188 0.012286031 0.0054124148 -379.19796 0 761600 -379.19796 -379.19796 0.0022106603 0.0042393559 -0.00099732676 0.0033899519 -379.19796 0 761700 -379.19796 -379.19796 -1.8294966e-06 -3.7582229e-06 4.0083941e-06 -5.738661e-06 -379.19796 0 761800 -379.19796 -379.19796 2.3195349e-08 2.3081734e-08 2.770504e-08 1.8799273e-08 -379.19796 0 761900 -379.19796 -379.19796 -1.0229781e-08 7.3807138e-10 -1.1868895e-08 -1.955852e-08 -379.19796 0 761948 -379.19796 -379.19796 -9.1025303e-10 -1.1889751e-09 -1.5551319e-09 1.3347925e-11 -379.19796 0 Loop time of 3.64257 on 1 procs for 997 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 = -379.196025529 -379.197962519 -379.197962519 Force two-norm initial, final = 0.565013 2.08161e-12 Force max component initial, final = 0.445597 1.36166e-12 Final line search alpha, max atom move = 1 1.36166e-12 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0692 | 3.0692 | 3.0692 | 0.0 | 84.26 Neigh | 0.16666 | 0.16666 | 0.16666 | 0.0 | 4.58 Comm | 0.065593 | 0.065593 | 0.065593 | 0.0 | 1.80 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.01 Modify | 0.0012262 | 0.0012262 | 0.0012262 | 0.0 | 0.03 Other | | 0.3396 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35806 ave 35806 max 35806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35806 Ave neighs/atom = 308.672 Neighbor list builds = 143 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 : 761948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761948 -379.1485 -379.1485 -104.58415 -523.74938 -145.60521 355.60214 -379.1485 0 762000 -379.14918 -379.14918 -15.491907 -14.807835 -15.040736 -16.62715 -379.14918 0 762100 -379.14922 -379.14922 -7.3604225 -5.8374537 -10.194733 -6.0490813 -379.14922 0 762200 -379.14923 -379.14923 1.8869498 -1.8903259 -3.5814075 11.132583 -379.14923 0 762300 -379.14923 -379.14923 0.068993604 -0.49857951 0.36098765 0.34457267 -379.14923 0 762400 -379.14923 -379.14923 0.011862823 0.021309296 0.048613814 -0.03433464 -379.14923 0 762500 -379.14923 -379.14923 -0.0021535856 -0.062140717 -0.027350421 0.083030381 -379.14923 0 762600 -379.14923 -379.14923 -0.0044199754 -0.022043031 -6.0105692e-05 0.0088432107 -379.14923 0 762700 -379.14923 -379.14923 -0.00046822903 0.0029105872 -0.0076110779 0.0032958036 -379.14923 0 762769 -379.14923 -379.14923 3.5208152e-05 0.00010258674 -0.00011855315 0.00012159086 -379.14923 0 Loop time of 1.77743 on 1 procs for 821 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 = -379.148504125 -379.149227177 -379.149227177 Force two-norm initial, final = 0.57061 1.96402e-07 Force max component initial, final = 0.458589 1.06433e-07 Final line search alpha, max atom move = 1 1.06433e-07 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.548 | 1.548 | 1.548 | 0.0 | 87.09 Neigh | 0.063773 | 0.063773 | 0.063773 | 0.0 | 3.59 Comm | 0.035124 | 0.035124 | 0.035124 | 0.0 | 1.98 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.05 Other | | 0.1294 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35826 ave 35826 max 35826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35826 Ave neighs/atom = 308.845 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762769 -379.12021 -379.12021 -90.302156 -382.3386 -109.78523 221.21736 -379.12021 0 762800 -379.1204 -379.1204 22.63605 27.17594 1.7570934 38.975118 -379.1204 0 762900 -379.12046 -379.12046 3.5443916 13.415268 -10.580108 7.7980152 -379.12046 0 763000 -379.12046 -379.12046 0.51120702 0.35881964 0.88681677 0.28798464 -379.12046 0 763100 -379.12046 -379.12046 -0.092642245 -0.23763682 -0.099567563 0.059277645 -379.12046 0 763200 -379.12046 -379.12046 0.046296853 0.093808762 0.02195185 0.023129949 -379.12046 0 763300 -379.12046 -379.12046 0.079856614 0.051750124 0.091982176 0.095837541 -379.12046 0 763400 -379.12046 -379.12046 0.0067304393 -0.019803474 0.036129332 0.0038654601 -379.12046 0 763488 -379.12046 -379.12046 0.012093046 0.016200408 0.0074986624 0.012580069 -379.12046 0 Loop time of 1.82511 on 1 procs for 719 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 = -379.120206766 -379.120458893 -379.120458893 Force two-norm initial, final = 0.399272 1.93228e-05 Force max component initial, final = 0.334795 1.41891e-05 Final line search alpha, max atom move = 1 1.41891e-05 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6293 | 1.6293 | 1.6293 | 0.0 | 89.27 Neigh | 0.041981 | 0.041981 | 0.041981 | 0.0 | 2.30 Comm | 0.031985 | 0.031985 | 0.031985 | 0.0 | 1.75 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.05 Other | | 0.1207 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 58 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 : 763488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763488 -379.11339 -379.11339 -17.997468 -83.054863 -41.707647 70.770106 -379.11339 0 763500 -379.11342 -379.11342 -3.2542062 -12.274132 -17.187865 19.699379 -379.11342 0 763600 -379.11344 -379.11344 2.1760527 -2.2235231 0.20780846 8.5438726 -379.11344 0 763700 -379.11345 -379.11345 0.74729008 1.3655681 -2.4286001 3.3049023 -379.11345 0 763800 -379.11345 -379.11345 -0.43472308 0.010133109 -0.53851502 -0.77578731 -379.11345 0 763900 -379.11345 -379.11345 -0.14121126 0.33733413 -1.0411554 0.28018751 -379.11345 0 764000 -379.11345 -379.11345 -0.042912945 -0.060451189 -0.012539409 -0.055748235 -379.11345 0 764006 -379.11345 -379.11345 -0.080333376 -0.11749357 -0.066287805 -0.057218759 -379.11345 0 Loop time of 1.87239 on 1 procs for 518 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.113394383 -379.113446841 -379.113446841 Force two-norm initial, final = 0.102922 0.000140104 Force max component initial, final = 0.0727282 0.00010289 Final line search alpha, max atom move = 1 0.00010289 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5879 | 1.5879 | 1.5879 | 0.0 | 84.81 Neigh | 0.085711 | 0.085711 | 0.085711 | 0.0 | 4.58 Comm | 0.049409 | 0.049409 | 0.049409 | 0.0 | 2.64 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.03 Other | | 0.1486 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5946 ave 5946 max 5946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 764006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764006 -379.12878 -379.12878 56.308336 243.45157 35.14953 -109.67609 -379.12878 0 764100 -379.12887 -379.12887 3.9092649 -6.9740553 23.367436 -4.6655861 -379.12887 0 764200 -379.12888 -379.12888 -3.215096 -2.2050009 -3.0803512 -4.359936 -379.12888 0 764300 -379.12888 -379.12888 0.32611584 0.23483372 0.067294118 0.6762197 -379.12888 0 764400 -379.12888 -379.12888 0.029995076 0.037135499 0.039680911 0.013168819 -379.12888 0 Loop time of 0.904137 on 1 procs for 394 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 = -379.128777299 -379.128877995 -379.128877995 Force two-norm initial, final = 0.236325 6.25295e-05 Force max component initial, final = 0.213184 3.47486e-05 Final line search alpha, max atom move = 1 3.47486e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82867 | 0.82867 | 0.82867 | 0.0 | 91.65 Neigh | 0.012543 | 0.012543 | 0.012543 | 0.0 | 1.39 Comm | 0.015896 | 0.015896 | 0.015896 | 0.0 | 1.76 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.05 Other | | 0.04653 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 764400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764400 -379.16537 -379.16537 87.184262 480.3451 96.017224 -314.80954 -379.16537 0 764500 -379.16586 -379.16586 -3.0540517 -6.0907852 3.7248261 -6.7961961 -379.16586 0 764600 -379.16587 -379.16587 5.5297835 9.8569418 5.6048956 1.1275131 -379.16587 0 764700 -379.16587 -379.16587 -0.22187009 0.10511687 0.31138061 -1.0821078 -379.16587 0 764800 -379.16587 -379.16587 0.073877024 0.27303535 -0.03278593 -0.018618352 -379.16587 0 764900 -379.16587 -379.16587 0.013337459 0.022616335 0.0090785314 0.0083175099 -379.16587 0 764966 -379.16587 -379.16587 0.12668765 0.096439059 0.17032246 0.11330142 -379.16587 0 Loop time of 2.3366 on 1 procs for 566 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.165373329 -379.165874287 -379.165874287 Force two-norm initial, final = 0.511108 0.000224881 Force max component initial, final = 0.420628 0.000149145 Final line search alpha, max atom move = 1 0.000149145 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0652 | 2.0652 | 2.0652 | 0.0 | 88.39 Neigh | 0.083269 | 0.083269 | 0.083269 | 0.0 | 3.56 Comm | 0.056112 | 0.056112 | 0.056112 | 0.0 | 2.40 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.03 Other | | 0.1311 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 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 : 764966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764966 -379.22237 -379.22237 18.728623 487.50526 120.20136 -551.52076 -379.22237 0 765000 -379.2238 -379.2238 -5.0635812 8.4889509 -3.799651 -19.880043 -379.2238 0 765100 -379.224 -379.224 5.754552 -0.60098381 4.1950593 13.66958 -379.224 0 765200 -379.224 -379.224 1.0681293 0.24339066 2.0705974 0.89039988 -379.224 0 765300 -379.224 -379.224 0.17659398 -0.057172467 0.4636271 0.1233273 -379.224 0 765400 -379.224 -379.224 -0.055730778 -0.19439102 -0.084160966 0.11135965 -379.224 0 765500 -379.224 -379.224 0.00073779739 -0.036686102 -0.0097294928 0.048628987 -379.224 0 765509 -379.224 -379.224 -0.0084832338 0.07671325 -0.014655775 -0.087507177 -379.224 0 Loop time of 2.04915 on 1 procs for 543 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.222369447 -379.224004526 -379.224004526 Force two-norm initial, final = 0.656942 0.000104406 Force max component initial, final = 0.482935 7.66481e-05 Final line search alpha, max atom move = 1 7.66481e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7523 | 1.7523 | 1.7523 | 0.0 | 85.52 Neigh | 0.11914 | 0.11914 | 0.11914 | 0.0 | 5.81 Comm | 0.054822 | 0.054822 | 0.054822 | 0.0 | 2.68 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.03 Other | | 0.122 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 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 : 765509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765509 -379.3037 -379.3037 -173.74804 209.75948 94.978078 -825.98167 -379.3037 0 765600 -379.30786 -379.30786 -26.980738 -32.132261 -18.706566 -30.103387 -379.30786 0 765700 -379.30789 -379.30789 -0.01887557 0.10533346 -0.038654442 -0.12330573 -379.30789 0 765800 -379.30789 -379.30789 0.14139151 0.04316605 -0.18112576 0.56213423 -379.30789 0 765900 -379.30789 -379.30789 0.019423377 0.011044841 0.022440136 0.024785154 -379.30789 0 766000 -379.30789 -379.30789 -4.7960585e-05 0.00013454701 0.00023257222 -0.00051100098 -379.30789 0 766100 -379.30789 -379.30789 -6.4463135e-06 -1.3932261e-05 -5.8971178e-06 4.9043843e-07 -379.30789 0 766200 -379.30789 -379.30789 -5.6359069e-09 -4.7608678e-08 7.3091884e-08 -4.2390926e-08 -379.30789 0 766300 -379.30789 -379.30789 -9.6751171e-09 -9.6673945e-09 -1.2512342e-08 -6.8456152e-09 -379.30789 0 766351 -379.30789 -379.30789 7.905292e-09 7.7387653e-09 6.9177156e-09 9.0593953e-09 -379.30789 0 Loop time of 1.64588 on 1 procs for 842 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 = -379.303703507 -379.30788778 -379.30788778 Force two-norm initial, final = 0.761891 1.22472e-11 Force max component initial, final = 0.723119 7.9328e-12 Final line search alpha, max atom move = 1 7.9328e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4509 | 1.4509 | 1.4509 | 0.0 | 88.15 Neigh | 0.059217 | 0.059217 | 0.059217 | 0.0 | 3.60 Comm | 0.035838 | 0.035838 | 0.035838 | 0.0 | 2.18 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.06 Other | | 0.09885 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 766351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766351 -379.41761 -379.41761 -308.4708 22.882114 44.201516 -992.49604 -379.41761 0 766400 -379.42351 -379.42351 6.9768411 5.0758826 -25.258095 41.112735 -379.42351 0 766500 -379.4238 -379.4238 5.5704878 10.612615 22.429874 -16.331025 -379.4238 0 766600 -379.42381 -379.42381 -0.17458491 1.1451078 0.93652858 -2.6053911 -379.42381 0 766700 -379.42381 -379.42381 1.4185604 1.7352486 2.0334297 0.48700302 -379.42381 0 766800 -379.42381 -379.42381 -0.028008685 -0.2412668 -0.084045873 0.24128662 -379.42381 0 766900 -379.42381 -379.42381 0.015969712 0.15503949 0.035826381 -0.14295674 -379.42381 0 767000 -379.42381 -379.42381 0.36333785 0.53181827 0.48869075 0.069504535 -379.42381 0 767100 -379.42381 -379.42381 -0.11119984 -0.18131842 -0.076660151 -0.075620945 -379.42381 0 767111 -379.42381 -379.42381 0.052060229 -0.033079865 0.095297146 0.093963408 -379.42381 0 Loop time of 1.77328 on 1 procs for 760 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 = -379.417608477 -379.423807825 -379.423807825 Force two-norm initial, final = 0.888696 0.000122746 Force max component initial, final = 0.868476 8.33361e-05 Final line search alpha, max atom move = 1 8.33361e-05 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5244 | 1.5244 | 1.5244 | 0.0 | 85.97 Neigh | 0.080282 | 0.080282 | 0.080282 | 0.0 | 4.53 Comm | 0.046815 | 0.046815 | 0.046815 | 0.0 | 2.64 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.05 Other | | 0.1207 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 Neighbor list builds = 108 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767111 -379.5638 -379.5638 -305.88413 52.035967 20.737437 -990.42578 -379.5638 0 767200 -379.56986 -379.56986 89.975241 69.690023 123.38006 76.855643 -379.56986 0 767300 -379.56992 -379.56992 6.1328492 4.1643101 8.2480871 5.9861504 -379.56992 0 767400 -379.56992 -379.56992 -1.6980692 0.44528848 3.8178256 -9.3573216 -379.56992 0 767500 -379.56992 -379.56992 -0.26656182 0.4144303 -0.37565327 -0.83846249 -379.56992 0 767600 -379.56992 -379.56992 -0.010185836 -0.01558148 -0.019664888 0.0046888608 -379.56992 0 767627 -379.56992 -379.56992 0.015764384 0.014959168 0.0083090529 0.024024931 -379.56992 0 Loop time of 1.50128 on 1 procs for 516 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 = -379.563803364 -379.56992366 -379.56992366 Force two-norm initial, final = 0.893388 2.60462e-05 Force max component initial, final = 0.866159 2.10129e-05 Final line search alpha, max atom move = 1 2.10129e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2584 | 1.2584 | 1.2584 | 0.0 | 83.82 Neigh | 0.14302 | 0.14302 | 0.14302 | 0.0 | 9.53 Comm | 0.025737 | 0.025737 | 0.025737 | 0.0 | 1.71 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.04 Other | | 0.0734 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767627 -379.73239 -379.73239 -234.52814 184.30683 20.531943 -908.42321 -379.73239 0 767700 -379.73765 -379.73765 34.012394 104.15523 -17.068773 14.950721 -379.73765 0 767800 -379.73769 -379.73769 -4.3490839 -6.0008558 -3.582113 -3.4642829 -379.73769 0 767900 -379.73769 -379.73769 -0.61640446 -0.84578891 -2.4356909 1.4322664 -379.73769 0 768000 -379.73769 -379.73769 2.4304604 1.0360511 3.966504 2.2888261 -379.73769 0 768100 -379.73769 -379.73769 -0.068345564 -0.054633596 -0.062309922 -0.088093174 -379.73769 0 768200 -379.73769 -379.73769 -0.0015645997 0.003349824 -0.0025755251 -0.005468098 -379.73769 0 768300 -379.73769 -379.73769 -0.004777544 -0.0029116851 -0.0023132628 -0.009107684 -379.73769 0 768400 -379.73769 -379.73769 7.7865757e-07 6.7414091e-07 2.14263e-06 -4.8079826e-07 -379.73769 0 768436 -379.73769 -379.73769 1.7877428e-06 2.6887621e-06 1.0968672e-06 1.5775991e-06 -379.73769 0 Loop time of 2.5256 on 1 procs for 809 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 = -379.73238749 -379.737690087 -379.737690087 Force two-norm initial, final = 0.841104 3.12111e-09 Force max component initial, final = 0.794074 2.3491e-09 Final line search alpha, max atom move = 1 2.3491e-09 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1692 | 2.1692 | 2.1692 | 0.0 | 85.89 Neigh | 0.063197 | 0.063197 | 0.063197 | 0.0 | 2.50 Comm | 0.070669 | 0.070669 | 0.070669 | 0.0 | 2.80 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.012766 | 0.012766 | 0.012766 | 0.0 | 0.51 Other | | 0.2096 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768436 -379.9115 -379.9115 -155.25897 334.03997 31.529372 -831.34627 -379.9115 0 768500 -379.91596 -379.91596 -27.693003 -32.420936 -8.7777553 -41.880318 -379.91596 0 768600 -379.91605 -379.91605 1.025996 -1.0217991 1.1828734 2.9169137 -379.91605 0 768700 -379.91605 -379.91605 1.5994991 -0.58593698 2.8655598 2.5188745 -379.91605 0 768800 -379.91605 -379.91605 -0.28449259 -0.33027566 -0.31720965 -0.20599245 -379.91605 0 768900 -379.91605 -379.91605 -0.65207557 -0.19988999 -0.73325137 -1.0230853 -379.91605 0 769000 -379.91605 -379.91605 0.0054011588 0.0057170947 0.0018729088 0.008613473 -379.91605 0 769100 -379.91605 -379.91605 0.00021121454 0.00020837318 0.00026668954 0.00015858089 -379.91605 0 769185 -379.91605 -379.91605 1.4005195e-06 1.2710773e-06 1.2916447e-06 1.6388364e-06 -379.91605 0 Loop time of 2.30177 on 1 procs for 749 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 = -379.911498682 -379.916048402 -379.916048402 Force two-norm initial, final = 0.814845 2.83644e-09 Force max component initial, final = 0.726472 1.43241e-09 Final line search alpha, max atom move = 1 1.43241e-09 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9791 | 1.9791 | 1.9791 | 0.0 | 85.98 Neigh | 0.074072 | 0.074072 | 0.074072 | 0.0 | 3.22 Comm | 0.067312 | 0.067312 | 0.067312 | 0.0 | 2.92 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 0.04 Other | | 0.1802 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769185 -380.08983 -380.08983 -113.74094 432.55778 51.435941 -825.21654 -380.08983 0 769200 -380.09347 -380.09347 155.60216 371.94381 62.355086 32.507587 -380.09347 0 769300 -380.09391 -380.09391 5.1217455 28.203834 26.386645 -39.225242 -380.09391 0 769400 -380.09392 -380.09392 0.81529403 -2.327118 -2.8448211 7.6178212 -380.09392 0 769500 -380.09392 -380.09392 0.11904788 -0.1649315 0.28408997 0.23798518 -380.09392 0 769600 -380.09392 -380.09392 0.00022214891 0.0035713881 -0.0027014313 -0.00020350999 -380.09392 0 769700 -380.09392 -380.09392 5.7823501e-06 -6.0456483e-06 -2.9352753e-05 5.2745452e-05 -380.09392 0 769800 -380.09392 -380.09392 1.1003177e-07 4.0290009e-07 -2.652709e-07 1.9246613e-07 -380.09392 0 769900 -380.09392 -380.09392 -8.9443349e-09 1.1925031e-06 -1.1662681e-06 -5.3068009e-08 -380.09392 0 769966 -380.09392 -380.09392 -3.0316688e-08 -2.9153359e-09 -2.8763834e-08 -5.9270895e-08 -380.09392 0 Loop time of 2.94386 on 1 procs for 781 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 = -380.089831225 -380.093919286 -380.093919286 Force two-norm initial, final = 0.843178 7.1999e-11 Force max component initial, final = 0.720979 5.17995e-11 Final line search alpha, max atom move = 1 5.17995e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.459 | 2.459 | 2.459 | 0.0 | 83.53 Neigh | 0.15774 | 0.15774 | 0.15774 | 0.0 | 5.36 Comm | 0.13678 | 0.13678 | 0.13678 | 0.0 | 4.65 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.03 Other | | 0.1891 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 Neighbor list builds = 130 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769966 -380.25807 -380.25807 -136.83335 400.33104 88.2259 -899.05699 -380.25807 0 770000 -380.26162 -380.26162 12.13536 -4.6318671 7.7358556 33.302091 -380.26162 0 770100 -380.26183 -380.26183 -1.7265769 -1.5303292 -1.7215257 -1.9278757 -380.26183 0 770200 -380.26183 -380.26183 -0.019657368 -0.58587765 -0.058063651 0.58496919 -380.26183 0 770300 -380.26183 -380.26183 0.0033734471 -0.031342839 0.13471209 -0.093248905 -380.26183 0 770400 -380.26183 -380.26183 0.0036734157 0.0091837832 0.0024044273 -0.00056796336 -380.26183 0 770500 -380.26183 -380.26183 0.001400081 0.0013680725 -0.0015283221 0.0043604926 -380.26183 0 770600 -380.26183 -380.26183 -0.00038971702 -0.00090355222 -0.00024508166 -2.0517179e-05 -380.26183 0 770700 -380.26183 -380.26183 3.9730058e-05 2.1892267e-05 6.932912e-05 2.7968785e-05 -380.26183 0 770800 -380.26183 -380.26183 4.4077037e-09 -9.9141546e-10 7.6813046e-09 6.5332219e-09 -380.26183 0 770804 -380.26183 -380.26183 3.0922548e-09 8.3073683e-09 7.9564332e-10 1.7375274e-10 -380.26183 0 Loop time of 2.05684 on 1 procs for 838 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 = -380.258072991 -380.26183384 -380.26183384 Force two-norm initial, final = 0.886031 1.04986e-11 Force max component initial, final = 0.785394 7.25354e-12 Final line search alpha, max atom move = 1 7.25354e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8195 | 1.8195 | 1.8195 | 0.0 | 88.46 Neigh | 0.055964 | 0.055964 | 0.055964 | 0.0 | 2.72 Comm | 0.038942 | 0.038942 | 0.038942 | 0.0 | 1.89 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.0010164 | 0.0010164 | 0.0010164 | 0.0 | 0.05 Other | | 0.1412 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 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 : 770804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770804 -380.409 -380.409 -206.77853 190.263 109.16569 -919.76429 -380.409 0 770900 -380.41198 -380.41198 -2.9322883 -3.8374885 0.30058326 -5.2599598 -380.41198 0 771000 -380.41199 -380.41199 -0.071520713 0.24143589 -1.5731311 1.1171331 -380.41199 0 771100 -380.41199 -380.41199 1.1813912 -1.2954729 2.7272168 2.1124296 -380.41199 0 771200 -380.41199 -380.41199 0.064530444 1.1797354 -0.2027465 -0.78339752 -380.41199 0 771300 -380.41199 -380.41199 0.011391794 0.014530833 0.047743218 -0.028098668 -380.41199 0 771400 -380.41199 -380.41199 0.0049868039 0.0063533795 0.004359755 0.0042472771 -380.41199 0 771500 -380.41199 -380.41199 0.0001420325 0.00020337105 0.00010245191 0.00012027454 -380.41199 0 771600 -380.41199 -380.41199 -3.2394631e-08 -5.932585e-07 5.9575098e-07 -9.9676372e-08 -380.41199 0 771660 -380.41199 -380.41199 -2.0084508e-08 -3.2100763e-08 -1.67286e-08 -1.1424162e-08 -380.41199 0 Loop time of 2.24106 on 1 procs for 856 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 = -380.409000103 -380.41199324 -380.41199324 Force two-norm initial, final = 0.843951 3.37866e-11 Force max component initial, final = 0.803392 2.80283e-11 Final line search alpha, max atom move = 1 2.80283e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9134 | 1.9134 | 1.9134 | 0.0 | 85.38 Neigh | 0.10798 | 0.10798 | 0.10798 | 0.0 | 4.82 Comm | 0.084759 | 0.084759 | 0.084759 | 0.0 | 3.78 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.00099683 | 0.00099683 | 0.00099683 | 0.0 | 0.04 Other | | 0.1337 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 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 : 771660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771660 -380.53577 -380.53577 -264.56245 -95.833863 124.06027 -821.91376 -380.53577 0 771700 -380.53764 -380.53764 9.5528491 -55.557263 34.037427 50.178384 -380.53764 0 771800 -380.53777 -380.53777 -9.174016 -3.5332567 -1.2866145 -22.702177 -380.53777 0 771900 -380.53777 -380.53777 -1.8484178 6.0729227 -5.1457825 -6.4723936 -380.53777 0 772000 -380.53777 -380.53777 -0.097222133 -0.32065611 -0.019168223 0.048157931 -380.53777 0 772100 -380.53777 -380.53777 -0.13449447 -0.11968319 -0.13670288 -0.14709734 -380.53777 0 772200 -380.53777 -380.53777 0.0072056388 -0.033238618 0.012815491 0.042040044 -380.53777 0 772300 -380.53777 -380.53777 0.003099918 0.00064680697 -0.03990741 0.048560357 -380.53777 0 772400 -380.53777 -380.53777 -0.019173721 -0.028766977 -0.0093704955 -0.019383689 -380.53777 0 772500 -380.53777 -380.53777 0.00038999556 0.00027240212 0.00040707545 0.00049050912 -380.53777 0 772600 -380.53777 -380.53777 -6.4493533e-05 0.00047054173 -0.00071696017 5.293784e-05 -380.53777 0 772700 -380.53777 -380.53777 1.4457748e-06 6.7837965e-06 3.1235097e-05 -3.3681569e-05 -380.53777 0 772800 -380.53777 -380.53777 2.1887362e-07 4.893868e-08 2.1245537e-07 3.9522682e-07 -380.53777 0 772900 -380.53777 -380.53777 -1.0081726e-10 5.7834989e-09 -6.4944164e-09 4.0846565e-10 -380.53777 0 772959 -380.53777 -380.53777 9.875059e-10 2.465672e-09 7.502867e-10 -2.5344099e-10 -380.53777 0 Loop time of 2.69422 on 1 procs for 1299 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 = -380.535771476 -380.537772466 -380.537772466 Force two-norm initial, final = 0.743654 3.66814e-12 Force max component initial, final = 0.717821 2.15291e-12 Final line search alpha, max atom move = 1 2.15291e-12 Iterations, force evaluations = 1299 2598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3764 | 2.3764 | 2.3764 | 0.0 | 88.20 Neigh | 0.094101 | 0.094101 | 0.094101 | 0.0 | 3.49 Comm | 0.068964 | 0.068964 | 0.068964 | 0.0 | 2.56 Output | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.01 Modify | 0.0014107 | 0.0014107 | 0.0014107 | 0.0 | 0.05 Other | | 0.153 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36010 ave 36010 max 36010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36010 Ave neighs/atom = 310.431 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 : 772959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772959 -380.63406 -380.63406 -319.8741 -400.76118 123.95425 -682.81536 -380.63406 0 773000 -380.63518 -380.63518 -133.49021 -87.311243 -149.24736 -163.91204 -380.63518 0 773100 -380.63535 -380.63535 -0.43467467 10.398922 -0.9082849 -10.794661 -380.63535 0 773200 -380.63535 -380.63535 -0.79848613 -0.79070736 -0.90064909 -0.70410195 -380.63535 0 773300 -380.63535 -380.63535 -0.13194719 -0.45607305 0.011338097 0.048893373 -380.63535 0 773400 -380.63535 -380.63535 0.0064784562 0.015281983 0.0068558761 -0.0027024903 -380.63535 0 773500 -380.63535 -380.63535 -0.019215328 -0.019943557 -0.019698621 -0.018003805 -380.63535 0 773600 -380.63535 -380.63535 0.0034917444 -0.0016590276 -0.0042914646 0.016425725 -380.63535 0 773700 -380.63535 -380.63535 0.00011865513 0.00011970895 8.34022e-05 0.00015285424 -380.63535 0 773800 -380.63535 -380.63535 2.9053681e-06 7.577726e-06 1.3522699e-05 -1.2384321e-05 -380.63535 0 773900 -380.63535 -380.63535 -5.7232661e-08 1.8057424e-08 -6.4979576e-08 -1.2477583e-07 -380.63535 0 773927 -380.63535 -380.63535 -3.9595034e-09 -3.0106353e-09 -3.5040091e-09 -5.3638658e-09 -380.63535 0 Loop time of 2.22852 on 1 procs for 968 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 = -380.634059121 -380.635354149 -380.635354149 Force two-norm initial, final = 0.707832 7.73488e-12 Force max component initial, final = 0.596235 4.68404e-12 Final line search alpha, max atom move = 1 4.68404e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.905 | 1.905 | 1.905 | 0.0 | 85.48 Neigh | 0.093272 | 0.093272 | 0.093272 | 0.0 | 4.19 Comm | 0.041829 | 0.041829 | 0.041829 | 0.0 | 1.88 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.0010207 | 0.0010207 | 0.0010207 | 0.0 | 0.05 Other | | 0.1871 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36066 ave 36066 max 36066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36066 Ave neighs/atom = 310.914 Neighbor list builds = 98 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773927 -380.70333 -380.70333 -315.56503 -601.5991 161.43669 -506.53269 -380.70333 0 774000 -380.70404 -380.70404 21.154969 11.992254 39.935888 11.536763 -380.70404 0 774100 -380.70407 -380.70407 -11.995662 -18.761633 -14.061622 -3.1637315 -380.70407 0 774200 -380.70408 -380.70408 0.37105052 2.6366111 2.773535 -4.2969946 -380.70408 0 774300 -380.70408 -380.70408 2.1219574 5.5841263 4.4669456 -3.6851997 -380.70408 0 774400 -380.70408 -380.70408 -0.018292361 -0.0076969788 -0.013885616 -0.033294488 -380.70408 0 774500 -380.70408 -380.70408 -0.0010383686 -0.00095944792 -0.0026530814 0.00049742338 -380.70408 0 774600 -380.70408 -380.70408 -7.2161334e-07 1.7702465e-05 -6.5133455e-05 4.526615e-05 -380.70408 0 774700 -380.70408 -380.70408 -7.6356994e-08 -1.458542e-07 -1.470635e-08 -6.851043e-08 -380.70408 0 774740 -380.70408 -380.70408 -1.6601369e-08 2.9795442e-08 -1.1468642e-08 -6.8130906e-08 -380.70408 0 Loop time of 2.95835 on 1 procs for 813 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.703327418 -380.704077691 -380.704077691 Force two-norm initial, final = 0.704765 6.65099e-11 Force max component initial, final = 0.525204 5.94772e-11 Final line search alpha, max atom move = 1 5.94772e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.49 | 2.49 | 2.49 | 0.0 | 84.17 Neigh | 0.18016 | 0.18016 | 0.18016 | 0.0 | 6.09 Comm | 0.10112 | 0.10112 | 0.10112 | 0.0 | 3.42 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.01 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.03 Other | | 0.1859 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 168 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774740 -380.7445 -380.7445 -248.04793 -668.78736 237.39291 -312.74934 -380.7445 0 774800 -380.74487 -380.74487 -9.7786319 -11.506117 -11.029348 -6.8004307 -380.74487 0 774900 -380.74489 -380.74489 0.4825832 2.0324931 -0.47966611 -0.10507742 -380.74489 0 775000 -380.74489 -380.74489 0.060435524 0.085228442 0.058826347 0.037251783 -380.74489 0 775100 -380.74489 -380.74489 -0.00011989731 -0.00020783247 -7.6135023e-05 -7.5724447e-05 -380.74489 0 775200 -380.74489 -380.74489 3.6571681e-05 2.5826017e-05 -0.0010618356 0.0011457246 -380.74489 0 775300 -380.74489 -380.74489 -2.1684738e-05 -6.0796116e-05 -1.1663775e-05 7.4056765e-06 -380.74489 0 775400 -380.74489 -380.74489 4.3021713e-05 5.8206976e-05 3.1024874e-05 3.983329e-05 -380.74489 0 775500 -380.74489 -380.74489 2.5220859e-07 -9.1978938e-07 1.7090395e-06 -3.262439e-08 -380.74489 0 775600 -380.74489 -380.74489 -5.5657585e-09 -9.0657444e-09 -9.5778506e-09 1.9463196e-09 -380.74489 0 775609 -380.74489 -380.74489 1.8740374e-09 1.7927565e-10 -4.2505482e-09 9.6933848e-09 -380.74489 0 Loop time of 2.22561 on 1 procs for 869 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 = -380.744495206 -380.744889686 -380.744889686 Force two-norm initial, final = 0.678305 2.07551e-11 Force max component initial, final = 0.583733 8.45991e-12 Final line search alpha, max atom move = 1 8.45991e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9707 | 1.9707 | 1.9707 | 0.0 | 88.55 Neigh | 0.033564 | 0.033564 | 0.033564 | 0.0 | 1.51 Comm | 0.060919 | 0.060919 | 0.060919 | 0.0 | 2.74 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.0010138 | 0.0010138 | 0.0010138 | 0.0 | 0.05 Other | | 0.1592 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 775609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775609 -380.75918 -380.75918 -116.90815 -572.35256 331.25165 -109.62353 -380.75918 0 775700 -380.75936 -380.75936 -3.4090627 -1.7600043 -0.98598287 -7.4812009 -380.75936 0 775800 -380.75937 -380.75937 3.7002593 4.4054752 3.7471873 2.9481154 -380.75937 0 775900 -380.75937 -380.75937 1.6433581 2.0299526 1.3666854 1.5334363 -380.75937 0 776000 -380.75937 -380.75937 -0.83193655 -1.2472959 -0.44041075 -0.80810302 -380.75937 0 776100 -380.75937 -380.75937 0.0056619355 -0.032570692 -0.013478857 0.063035355 -380.75937 0 776200 -380.75937 -380.75937 0.037524701 0.024162303 0.0045650313 0.083846769 -380.75937 0 776300 -380.75937 -380.75937 -2.1808988e-05 -6.9186923e-05 -0.0012606574 0.0012644174 -380.75937 0 776352 -380.75937 -380.75937 -2.5290489e-05 -0.00035478582 0.00010333438 0.00017557997 -380.75937 0 Loop time of 1.81056 on 1 procs for 743 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 = -380.75917514 -380.759367978 -380.759367978 Force two-norm initial, final = 0.585278 4.14203e-07 Force max component initial, final = 0.499474 3.09703e-07 Final line search alpha, max atom move = 1 3.09703e-07 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6203 | 1.6203 | 1.6203 | 0.0 | 89.49 Neigh | 0.010575 | 0.010575 | 0.010575 | 0.0 | 0.58 Comm | 0.058146 | 0.058146 | 0.058146 | 0.0 | 3.21 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.05 Other | | 0.1206 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 776352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776352 -380.74861 -380.74861 53.253606 -348.9568 424.66142 84.056201 -380.74861 0 776400 -380.74874 -380.74874 1.5306907 5.6307181 -1.5036332 0.46498733 -380.74874 0 776500 -380.74874 -380.74874 -2.7951638 -1.9237798 -3.702779 -2.7589325 -380.74874 0 776600 -380.74874 -380.74874 0.0092122559 0.024903335 -0.048486561 0.051219994 -380.74874 0 776700 -380.74874 -380.74874 0.0013378782 -0.0072436148 0.0021214109 0.0091358386 -380.74874 0 776800 -380.74874 -380.74874 0.015118987 0.013486249 0.011479649 0.020391064 -380.74874 0 776900 -380.74874 -380.74874 -0.0004909109 -0.00033694917 -0.0004828513 -0.00065293222 -380.74874 0 777000 -380.74874 -380.74874 4.7303141e-06 4.2092835e-06 2.3275756e-06 7.6540832e-06 -380.74874 0 777100 -380.74874 -380.74874 -5.2722323e-09 1.7544842e-07 -3.2672311e-07 1.3545799e-07 -380.74874 0 777200 -380.74874 -380.74874 -1.2207787e-08 -3.6496283e-08 -1.418158e-08 1.4054501e-08 -380.74874 0 777281 -380.74874 -380.74874 -7.4781746e-09 -9.2629736e-09 -8.8551904e-09 -4.3163597e-09 -380.74874 0 Loop time of 2.53297 on 1 procs for 929 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 = -380.748606914 -380.74874103 -380.74874103 Force two-norm initial, final = 0.485418 1.2061e-11 Force max component initial, final = 0.370558 8.08554e-12 Final line search alpha, max atom move = 1 8.08554e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3124 | 2.3124 | 2.3124 | 0.0 | 91.29 Neigh | 0.011867 | 0.011867 | 0.011867 | 0.0 | 0.47 Comm | 0.063429 | 0.063429 | 0.063429 | 0.0 | 2.50 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.04 Other | | 0.144 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 777281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777281 -380.7145 -380.7145 217.33398 -99.085872 494.39389 256.69392 -380.7145 0 777300 -380.71469 -380.71469 -6.2281373 5.34647 -6.7898968 -17.240985 -380.71469 0 777400 -380.71472 -380.71472 -0.081264754 0.38217451 0.056485292 -0.68245407 -380.71472 0 777500 -380.71473 -380.71473 -0.018367116 -0.027817832 -0.027295706 1.218887e-05 -380.71473 0 777600 -380.71473 -380.71473 0.032315947 -0.015442583 0.062974253 0.049416172 -380.71473 0 777700 -380.71473 -380.71473 -0.023078753 -0.069015957 0.013807612 -0.014027913 -380.71473 0 777800 -380.71473 -380.71473 -0.0032671706 -0.0050660838 -0.0079354489 0.0032000208 -380.71473 0 777900 -380.71473 -380.71473 -0.019768936 -0.020013904 -0.020878389 -0.018414515 -380.71473 0 778000 -380.71473 -380.71473 0.00017701549 0.0009939802 0.00068371619 -0.0011466499 -380.71473 0 778100 -380.71473 -380.71473 8.9077876e-05 8.1737807e-05 8.7986206e-05 9.7509614e-05 -380.71473 0 778200 -380.71473 -380.71473 7.1635673e-08 -2.1586154e-08 2.6925706e-07 -3.2763892e-08 -380.71473 0 778299 -380.71473 -380.71473 4.1847798e-09 5.008052e-09 4.0551023e-09 3.491185e-09 -380.71473 0 Loop time of 2.55224 on 1 procs for 1018 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 = -380.714502943 -380.714725423 -380.714725423 Force two-norm initial, final = 0.494987 8.58895e-12 Force max component initial, final = 0.431423 4.37166e-12 Final line search alpha, max atom move = 1 4.37166e-12 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2302 | 2.2302 | 2.2302 | 0.0 | 87.38 Neigh | 0.052481 | 0.052481 | 0.052481 | 0.0 | 2.06 Comm | 0.044786 | 0.044786 | 0.044786 | 0.0 | 1.75 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.0012162 | 0.0012162 | 0.0012162 | 0.0 | 0.05 Other | | 0.2233 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 778299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778299 -380.6612 -380.6612 344.34807 86.75252 520.21486 426.07685 -380.6612 0 778300 -380.66126 -380.66126 -83.441894 -240.64668 36.520594 -46.199593 -380.66126 0 778400 -380.66173 -380.66173 -6.513397 -16.373898 -8.6846606 5.5183678 -380.66173 0 778500 -380.66174 -380.66174 1.3070524 0.84343383 1.5677691 1.5099542 -380.66174 0 778600 -380.66174 -380.66174 -0.60546433 -0.18805519 -1.2812295 -0.34710833 -380.66174 0 778700 -380.66174 -380.66174 0.036550127 -0.076941431 0.12656158 0.060030237 -380.66174 0 778800 -380.66174 -380.66174 0.093538232 0.1288008 0.011690192 0.1401237 -380.66174 0 778900 -380.66174 -380.66174 0.016690899 0.0041149932 0.028911005 0.017046698 -380.66174 0 779000 -380.66174 -380.66174 0.00057745215 0.00079523007 0.00010519737 0.00083192901 -380.66174 0 779100 -380.66174 -380.66174 -1.8204641e-06 -2.3993354e-06 -2.6804708e-06 -3.8158616e-07 -380.66174 0 779138 -380.66174 -380.66174 6.2764401e-08 1.0289953e-07 -5.1974784e-08 1.3736846e-07 -380.66174 0 Loop time of 1.90197 on 1 procs for 839 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 = -380.661202088 -380.66173811 -380.66173811 Force two-norm initial, final = 0.59559 1.58673e-10 Force max component initial, final = 0.454023 1.19903e-10 Final line search alpha, max atom move = 1 1.19903e-10 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6804 | 1.6804 | 1.6804 | 0.0 | 88.35 Neigh | 0.058147 | 0.058147 | 0.058147 | 0.0 | 3.06 Comm | 0.035187 | 0.035187 | 0.035187 | 0.0 | 1.85 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.05 Other | | 0.1271 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 79 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 : 779138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779138 -380.59719 -380.59719 385.53442 96.521624 485.69005 574.3916 -380.59719 0 779200 -380.59831 -380.59831 4.2015951 10.342908 0.92545951 1.336418 -380.59831 0 779300 -380.59833 -380.59833 1.1742642 1.3077618 1.7705151 0.44451558 -380.59833 0 779400 -380.59833 -380.59833 -0.18432302 -0.58908294 -0.14849656 0.18461044 -380.59833 0 779500 -380.59833 -380.59833 -0.0065280411 -0.045469053 -0.0064647205 0.03234965 -380.59833 0 779600 -380.59833 -380.59833 -0.0073882266 0.0053804594 -0.019336399 -0.0082087401 -380.59833 0 779700 -380.59833 -380.59833 -4.0192794e-05 -2.4701236e-05 7.2059392e-05 -0.00016793654 -380.59833 0 779800 -380.59833 -380.59833 -0.00024134812 -0.00019286589 -0.00046067181 -7.0506666e-05 -380.59833 0 779900 -380.59833 -380.59833 7.2090405e-08 -9.377616e-09 1.616265e-07 6.4022332e-08 -380.59833 0 779907 -380.59833 -380.59833 4.1981697e-09 3.1789754e-08 -2.2283287e-08 3.0880421e-09 -380.59833 0 Loop time of 1.50844 on 1 procs for 769 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 = -380.597190302 -380.598327432 -380.598327432 Force two-norm initial, final = 0.670353 7.95369e-11 Force max component initial, final = 0.501425 2.77615e-11 Final line search alpha, max atom move = 1 2.77615e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3374 | 1.3374 | 1.3374 | 0.0 | 88.66 Neigh | 0.035176 | 0.035176 | 0.035176 | 0.0 | 2.33 Comm | 0.030533 | 0.030533 | 0.030533 | 0.0 | 2.02 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.06 Other | | 0.1043 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36050 ave 36050 max 36050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36050 Ave neighs/atom = 310.776 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 : 779907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779907 -380.5313 -380.5313 250.96697 -206.56297 387.16094 572.30294 -380.5313 0 780000 -380.53255 -380.53255 11.825549 18.58313 55.810655 -38.917138 -380.53255 0 780100 -380.53256 -380.53256 0.14111841 0.23354186 0.19359389 -0.003780531 -380.53256 0 780200 -380.53256 -380.53256 0.14839263 0.44993133 -0.11103178 0.10627833 -380.53256 0 780300 -380.53256 -380.53256 0.018255669 0.020481505 0.017914472 0.01637103 -380.53256 0 780400 -380.53256 -380.53256 0.00053218772 0.0011677655 0.00049191904 -6.3121409e-05 -380.53256 0 780443 -380.53256 -380.53256 -0.00017053832 0.00020967373 -0.00057587621 -0.0001454125 -380.53256 0 Loop time of 1.42181 on 1 procs for 536 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 = -380.531296603 -380.532561373 -380.532561373 Force two-norm initial, final = 0.639024 6.26324e-07 Force max component initial, final = 0.49974 5.02881e-07 Final line search alpha, max atom move = 1 5.02881e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2383 | 1.2383 | 1.2383 | 0.0 | 87.09 Neigh | 0.055854 | 0.055854 | 0.055854 | 0.0 | 3.93 Comm | 0.041155 | 0.041155 | 0.041155 | 0.0 | 2.89 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.04 Other | | 0.08574 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36038 ave 36038 max 36038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36038 Ave neighs/atom = 310.672 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 : 780443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780443 -380.46835 -380.46835 82.530332 -498.79249 278.65247 467.73102 -380.46835 0 780500 -380.46924 -380.46924 -3.712762 -60.95388 11.239035 38.576558 -380.46924 0 780600 -380.46928 -380.46928 -1.9640127 3.0502233 -4.1790588 -4.7632025 -380.46928 0 780700 -380.46928 -380.46928 0.44255918 -0.16908026 0.71829728 0.77846053 -380.46928 0 780800 -380.46928 -380.46928 0.71892443 0.39427406 1.0059594 0.75653988 -380.46928 0 780900 -380.46928 -380.46928 -0.02406158 -0.013036519 -0.013283671 -0.045864549 -380.46928 0 781000 -380.46928 -380.46928 -0.032050869 -0.065447944 -0.094003369 0.063298707 -380.46928 0 781100 -380.46928 -380.46928 -0.011775771 -0.051304088 0.011535845 0.0044409289 -380.46928 0 781200 -380.46928 -380.46928 -0.022601781 -0.02707269 -0.021511585 -0.019221067 -380.46928 0 781254 -380.46928 -380.46928 -0.0013478354 -0.010998193 -0.00032531363 0.0072799999 -380.46928 0 Loop time of 2.69556 on 1 procs for 811 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 = -380.468348779 -380.469279436 -380.469279436 Force two-norm initial, final = 0.650533 1.30317e-05 Force max component initial, final = 0.435633 9.60977e-06 Final line search alpha, max atom move = 1 9.60977e-06 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3051 | 2.3051 | 2.3051 | 0.0 | 85.52 Neigh | 0.13703 | 0.13703 | 0.13703 | 0.0 | 5.08 Comm | 0.070063 | 0.070063 | 0.070063 | 0.0 | 2.60 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.01 Modify | 0.0011098 | 0.0011098 | 0.0011098 | 0.0 | 0.04 Other | | 0.182 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36002 ave 36002 max 36002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36002 Ave neighs/atom = 310.362 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 : 781254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781254 -380.41571 -380.41571 22.87006 -477.77041 183.86924 362.51135 -380.41571 0 781300 -380.41627 -380.41627 46.430955 27.43582 61.466686 50.390358 -380.41627 0 781400 -380.41629 -380.41629 -6.4787536 0.10481256 -10.10012 -9.440953 -380.41629 0 781500 -380.4163 -380.4163 -0.16017998 -0.082495512 -0.58686838 0.18882394 -380.4163 0 781600 -380.4163 -380.4163 0.0058573862 0.015792373 -0.045532671 0.047312457 -380.4163 0 781700 -380.4163 -380.4163 0.00073712592 -0.0066651108 0.0043212273 0.0045552613 -380.4163 0 781723 -380.4163 -380.4163 -0.00025487316 0.00050081787 -0.0012889711 2.3533717e-05 -380.4163 0 Loop time of 1.19904 on 1 procs for 469 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 = -380.41571467 -380.416295314 -380.416295314 Force two-norm initial, final = 0.551529 1.60579e-06 Force max component initial, final = 0.417309 1.12578e-06 Final line search alpha, max atom move = 1 1.12578e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89902 | 0.89902 | 0.89902 | 0.0 | 74.98 Neigh | 0.15054 | 0.15054 | 0.15054 | 0.0 | 12.55 Comm | 0.038803 | 0.038803 | 0.038803 | 0.0 | 3.24 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.04 Other | | 0.11 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 781723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781723 -380.38283 -380.38283 9.5574851 -286.32042 84.816329 230.17655 -380.38283 0 781800 -380.38305 -380.38305 -2.8883877 -2.9642416 -13.902234 8.2013123 -380.38305 0 781900 -380.38306 -380.38306 1.1432357 1.1372806 0.80959774 1.4828288 -380.38306 0 782000 -380.38306 -380.38306 -0.14280495 -0.6895694 -0.33566199 0.59681653 -380.38306 0 782093 -380.38306 -380.38306 -0.011922331 -0.0010467519 0.024205979 -0.058926218 -380.38306 0 Loop time of 0.880984 on 1 procs for 370 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 = -380.382831683 -380.383056925 -380.383056925 Force two-norm initial, final = 0.33139 6.69551e-05 Force max component initial, final = 0.250099 5.14653e-05 Final line search alpha, max atom move = 1 5.14653e-05 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71604 | 0.71604 | 0.71604 | 0.0 | 81.28 Neigh | 0.10084 | 0.10084 | 0.10084 | 0.0 | 11.45 Comm | 0.017926 | 0.017926 | 0.017926 | 0.0 | 2.03 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.05 Other | | 0.0457 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 782093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782093 -380.37558 -380.37558 -8.0330216 -50.798042 -23.545019 50.243996 -380.37558 0 782100 -380.3756 -380.3756 6.7581417 2.6238235 12.02793 5.6226716 -380.3756 0 782200 -380.37561 -380.37561 5.5573553 5.4954063 3.0905865 8.0860731 -380.37561 0 782300 -380.37561 -380.37561 -0.23017951 -0.211712 -0.36811951 -0.11070701 -380.37561 0 782400 -380.37561 -380.37561 0.0036512835 0.0037316906 0.00355978 0.0036623799 -380.37561 0 782500 -380.37561 -380.37561 6.9207204e-05 0.00029938684 0.00098909247 -0.0010808577 -380.37561 0 782600 -380.37561 -380.37561 1.9440696e-06 1.9136179e-06 1.9917789e-06 1.926812e-06 -380.37561 0 782697 -380.37561 -380.37561 -2.602558e-09 -5.7031916e-09 -1.1198628e-09 -9.8461963e-10 -380.37561 0 Loop time of 1.1832 on 1 procs for 604 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 = -380.375578958 -380.375610941 -380.375610941 Force two-norm initial, final = 0.0672062 5.91689e-12 Force max component initial, final = 0.0443732 4.98198e-12 Final line search alpha, max atom move = 1 4.98198e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0699 | 1.0699 | 1.0699 | 0.0 | 90.42 Neigh | 0.014116 | 0.014116 | 0.014116 | 0.0 | 1.19 Comm | 0.02452 | 0.02452 | 0.02452 | 0.0 | 2.07 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.06 Other | | 0.07385 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 782697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782697 -380.39424 -380.39424 -42.794864 177.0766 -136.06683 -169.39436 -380.39424 0 782700 -380.39426 -380.39426 5.5758527 -28.263974 56.94218 -11.950649 -380.39426 0 782800 -380.39442 -380.39442 -1.5563498 3.741561 4.3866401 -12.797251 -380.39442 0 782900 -380.39443 -380.39443 0.63490572 -0.21259278 -4.8806965 6.9980065 -380.39443 0 783000 -380.39443 -380.39443 -0.2823094 -0.87301463 0.39581052 -0.36972408 -380.39443 0 783100 -380.39443 -380.39443 0.10110186 0.039040278 0.11557208 0.14869322 -380.39443 0 783200 -380.39443 -380.39443 0.0094693087 0.00033885378 0.011004585 0.017064488 -380.39443 0 783300 -380.39443 -380.39443 0.00048588536 0.00045378654 0.00086093735 0.0001429322 -380.39443 0 783400 -380.39443 -380.39443 8.3008555e-07 2.0387047e-06 -9.351577e-06 9.8031289e-06 -380.39443 0 783500 -380.39443 -380.39443 -6.5086041e-09 -1.0584731e-08 4.3784531e-09 -1.3319535e-08 -380.39443 0 783520 -380.39443 -380.39443 1.1236189e-08 7.612627e-09 1.3320735e-08 1.2775206e-08 -380.39443 0 Loop time of 2.9141 on 1 procs for 823 steps with 116 atoms 54.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.394236904 -380.394429204 -380.394429204 Force two-norm initial, final = 0.248147 1.83388e-11 Force max component initial, final = 0.15468 1.16361e-11 Final line search alpha, max atom move = 1 1.16361e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5941 | 2.5941 | 2.5941 | 0.0 | 89.02 Neigh | 0.037827 | 0.037827 | 0.037827 | 0.0 | 1.30 Comm | 0.073788 | 0.073788 | 0.073788 | 0.0 | 2.53 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 0.03 Other | | 0.2072 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783520 -380.43403 -380.43403 -96.966097 345.77452 -245.15427 -391.51854 -380.43403 0 783600 -380.43467 -380.43467 -0.41221958 -10.918359 -5.5707047 15.252404 -380.43467 0 783700 -380.4347 -380.4347 3.8967042 0.79140268 8.2730191 2.6256908 -380.4347 0 783800 -380.4347 -380.4347 0.17042476 0.8121377 0.042012248 -0.34287568 -380.4347 0 783900 -380.4347 -380.4347 -0.08461212 -0.082428025 0.072147139 -0.24355547 -380.4347 0 784000 -380.4347 -380.4347 -5.2168345e-05 2.2755414e-05 -6.9551227e-06 -0.00017230533 -380.4347 0 784100 -380.4347 -380.4347 -3.8589295e-06 7.090671e-06 -1.9557143e-05 8.8968361e-07 -380.4347 0 784200 -380.4347 -380.4347 -1.28501e-07 -1.2183945e-07 -5.5172967e-07 2.8806613e-07 -380.4347 0 784300 -380.4347 -380.4347 -8.6881056e-10 2.2924674e-09 -1.7831533e-09 -3.1157458e-09 -380.4347 0 784322 -380.4347 -380.4347 -3.3003398e-09 1.2216361e-10 -3.9042599e-09 -6.1189231e-09 -380.4347 0 Loop time of 1.93973 on 1 procs for 802 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 = -380.434029142 -380.43469739 -380.43469739 Force two-norm initial, final = 0.509282 6.71526e-12 Force max component initial, final = 0.341982 5.34539e-12 Final line search alpha, max atom move = 1 5.34539e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5975 | 1.5975 | 1.5975 | 0.0 | 82.36 Neigh | 0.16505 | 0.16505 | 0.16505 | 0.0 | 8.51 Comm | 0.037561 | 0.037561 | 0.037561 | 0.0 | 1.94 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.05 Other | | 0.1385 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 116 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784322 -380.48777 -380.48777 -210.30551 314.42985 -355.26459 -590.08178 -380.48777 0 784400 -380.48901 -380.48901 -29.787679 -42.500138 -23.238143 -23.624756 -380.48901 0 784500 -380.48903 -380.48903 0.33546915 0.32487377 -5.153249 5.8347827 -380.48903 0 784600 -380.48903 -380.48903 -0.10411954 -2.7978735 0.048621741 2.4368931 -380.48903 0 784700 -380.48903 -380.48903 -0.85309608 -0.94209321 -0.28405671 -1.3331383 -380.48903 0 784800 -380.48903 -380.48903 0.019158904 0.040582918 0.0071789155 0.0097148783 -380.48903 0 784900 -380.48903 -380.48903 -0.008452863 -0.011894308 -0.0064827276 -0.0069815529 -380.48903 0 785000 -380.48903 -380.48903 0.0011403435 0.0003453827 0.0010297647 0.0020458829 -380.48903 0 785100 -380.48903 -380.48903 -6.2057624e-06 -6.5894421e-06 -4.2829551e-06 -7.7448901e-06 -380.48903 0 785200 -380.48903 -380.48903 1.9178808e-09 -5.8766399e-09 4.4904648e-09 7.1398175e-09 -380.48903 0 785224 -380.48903 -380.48903 -3.6172779e-09 -7.6659858e-09 3.0674385e-09 -6.2532864e-09 -380.48903 0 Loop time of 1.84166 on 1 procs for 902 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 = -380.487766939 -380.489032129 -380.489032129 Force two-norm initial, final = 0.669457 1.29471e-11 Force max component initial, final = 0.515371 6.69253e-12 Final line search alpha, max atom move = 1 6.69253e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5377 | 1.5377 | 1.5377 | 0.0 | 83.50 Neigh | 0.12742 | 0.12742 | 0.12742 | 0.0 | 6.92 Comm | 0.054403 | 0.054403 | 0.054403 | 0.0 | 2.95 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.05 Other | | 0.121 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 102 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785224 -380.54991 -380.54991 -387.56918 38.934315 -476.13281 -725.50905 -380.54991 0 785300 -380.55157 -380.55157 7.5857499 -9.344968 -28.99658 61.098797 -380.55157 0 785400 -380.55158 -380.55158 0.45202883 0.013104909 0.68536071 0.65762088 -380.55158 0 785500 -380.55158 -380.55158 0.48151937 0.77726505 0.022040284 0.64525277 -380.55158 0 785600 -380.55158 -380.55158 -0.055044581 0.070731963 -0.13090886 -0.10495685 -380.55158 0 785700 -380.55158 -380.55158 -0.0067534611 0.065442359 -0.013241556 -0.072461186 -380.55158 0 785800 -380.55158 -380.55158 0.0065454655 0.0034455845 0.010597497 0.0055933154 -380.55158 0 785900 -380.55158 -380.55158 0.0018340107 0.00081466931 0.0028761584 0.0018112045 -380.55158 0 785969 -380.55158 -380.55158 -0.0011645306 -0.0010960943 -0.0010491362 -0.0013483612 -380.55158 0 Loop time of 1.48408 on 1 procs for 745 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 = -380.549912851 -380.551577043 -380.551577043 Force two-norm initial, final = 0.76929 1.82132e-06 Force max component initial, final = 0.633543 1.17745e-06 Final line search alpha, max atom move = 1 1.17745e-06 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2389 | 1.2389 | 1.2389 | 0.0 | 83.48 Neigh | 0.10593 | 0.10593 | 0.10593 | 0.0 | 7.14 Comm | 0.046657 | 0.046657 | 0.046657 | 0.0 | 3.14 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.06 Other | | 0.0916 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 Neighbor list builds = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785969 -380.6137 -380.6137 -430.94438 -74.502936 -566.79077 -651.53943 -380.6137 0 786000 -380.61477 -380.61477 -23.655668 -27.153004 -12.184464 -31.629535 -380.61477 0 786100 -380.61484 -380.61484 0.59541078 2.8086551 2.1968519 -3.2192747 -380.61484 0 786200 -380.61484 -380.61484 0.69876399 0.70835447 1.0120373 0.37590015 -380.61484 0 786300 -380.61484 -380.61484 -0.0036364985 -0.005132414 -0.0025489784 -0.0032281031 -380.61484 0 786400 -380.61484 -380.61484 0.00030371905 0.0002774327 0.00018875969 0.00044496476 -380.61484 0 786500 -380.61484 -380.61484 2.1137939e-08 -1.685566e-07 3.023526e-07 -7.0382178e-08 -380.61484 0 786600 -380.61484 -380.61484 -3.1216064e-09 -4.660032e-09 -7.9415208e-09 3.2367334e-09 -380.61484 0 786611 -380.61484 -380.61484 -5.3533597e-09 -1.5590074e-08 1.2073532e-09 -1.6773585e-09 -380.61484 0 Loop time of 1.30983 on 1 procs for 642 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 = -380.613696659 -380.614841136 -380.614841136 Force two-norm initial, final = 0.764457 1.40257e-11 Force max component initial, final = 0.568795 1.36048e-11 Final line search alpha, max atom move = 1 1.36048e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1044 | 1.1044 | 1.1044 | 0.0 | 84.32 Neigh | 0.091166 | 0.091166 | 0.091166 | 0.0 | 6.96 Comm | 0.029744 | 0.029744 | 0.029744 | 0.0 | 2.27 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.05 Other | | 0.08365 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 Neighbor list builds = 108 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786611 -380.66567 -380.66567 -309.41457 90.480437 -589.90627 -428.81787 -380.66567 0 786700 -380.66614 -380.66614 1.3795606 1.5980621 1.5117349 1.0288848 -380.66614 0 786800 -380.66614 -380.66614 -3.5537095 -2.9665233 -4.5029412 -3.1916641 -380.66614 0 786900 -380.66614 -380.66614 -0.016027497 -0.012504983 -0.16541889 0.12984139 -380.66614 0 787000 -380.66614 -380.66614 0.013567178 -0.092820124 0.026113386 0.10740827 -380.66614 0 787014 -380.66614 -380.66614 -0.036792864 -0.030987532 -0.054351955 -0.025039106 -380.66614 0 Loop time of 0.757572 on 1 procs for 403 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 = -380.665669635 -380.666138861 -380.666138861 Force two-norm initial, final = 0.644337 5.95245e-05 Force max component initial, final = 0.514847 4.74415e-05 Final line search alpha, max atom move = 1 4.74415e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64523 | 0.64523 | 0.64523 | 0.0 | 85.17 Neigh | 0.029028 | 0.029028 | 0.029028 | 0.0 | 3.83 Comm | 0.017853 | 0.017853 | 0.017853 | 0.0 | 2.36 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.06 Other | | 0.06492 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 787014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787014 -380.69476 -380.69476 -145.77834 326.82619 -557.39324 -206.76798 -380.69476 0 787100 -380.69499 -380.69499 0.058696338 -0.59086691 -2.79704 3.5639959 -380.69499 0 787200 -380.69499 -380.69499 -0.57777121 -0.24270357 2.0566025 -3.5472125 -380.69499 0 787300 -380.69499 -380.69499 1.6207701 1.6727772 2.1061919 1.0833412 -380.69499 0 787400 -380.69499 -380.69499 0.045579338 0.099541824 -0.026842754 0.064038943 -380.69499 0 787500 -380.69499 -380.69499 0.015189441 -0.012621272 0.032535775 0.025653821 -380.69499 0 787541 -380.69499 -380.69499 -0.00061390183 0.0013410364 -0.001819515 -0.0013632268 -380.69499 0 Loop time of 1.03912 on 1 procs for 527 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.694762511 -380.69499233 -380.69499233 Force two-norm initial, final = 0.59266 2.84663e-06 Force max component initial, final = 0.486378 1.58813e-06 Final line search alpha, max atom move = 1 1.58813e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93647 | 0.93647 | 0.93647 | 0.0 | 90.12 Neigh | 0.013996 | 0.013996 | 0.013996 | 0.0 | 1.35 Comm | 0.021778 | 0.021778 | 0.021778 | 0.0 | 2.10 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.06 Other | | 0.06616 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 787541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787541 -380.69588 -380.69588 25.595994 550.67721 -485.2875 11.398273 -380.69588 0 787600 -380.69608 -380.69608 2.4017909 2.7617161 1.7378384 2.705818 -380.69608 0 787700 -380.69609 -380.69609 0.32265672 0.61840484 1.2570816 -0.90751634 -380.69609 0 787800 -380.69609 -380.69609 0.35904011 0.24277895 0.29883856 0.53550283 -380.69609 0 787900 -380.69609 -380.69609 0.10964215 -0.04616045 0.16406442 0.21102246 -380.69609 0 788000 -380.69609 -380.69609 -0.0022367797 0.0024250099 -0.0066384879 -0.002496861 -380.69609 0 788100 -380.69609 -380.69609 -0.0038564844 -0.0030158443 -0.0055495882 -0.0030040207 -380.69609 0 788129 -380.69609 -380.69609 0.0001831259 -0.0031852976 0.0015427308 0.0021919446 -380.69609 0 Loop time of 1.59343 on 1 procs for 588 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 = -380.695881911 -380.696086309 -380.696086309 Force two-norm initial, final = 0.640638 3.65295e-06 Force max component initial, final = 0.480474 2.77812e-06 Final line search alpha, max atom move = 1 2.77812e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4621 | 1.4621 | 1.4621 | 0.0 | 91.76 Neigh | 0.016201 | 0.016201 | 0.016201 | 0.0 | 1.02 Comm | 0.040195 | 0.040195 | 0.040195 | 0.0 | 2.52 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.04 Other | | 0.07411 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 788129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788129 -380.66719 -380.66719 173.11713 690.95976 -395.21704 223.60866 -380.66719 0 788200 -380.6675 -380.6675 -1.2790952 -1.9149565 -2.4230961 0.50076684 -380.6675 0 788300 -380.6675 -380.6675 -1.5688865 -2.9410214 -2.2194945 0.45385652 -380.6675 0 788400 -380.6675 -380.6675 -0.25488704 -0.37933313 -0.070626538 -0.31470147 -380.6675 0 788500 -380.6675 -380.6675 -0.00090706814 -0.0010741344 -0.00071903828 -0.00092803175 -380.6675 0 788600 -380.6675 -380.6675 -3.7586024e-08 6.9453451e-07 -6.8811695e-07 -1.1917563e-07 -380.6675 0 788700 -380.6675 -380.6675 2.3886698e-08 1.2208159e-08 3.3096753e-08 2.6355183e-08 -380.6675 0 788730 -380.6675 -380.6675 -1.829513e-08 -4.1788237e-08 5.4796589e-09 -1.8576813e-08 -380.6675 0 Loop time of 2.34323 on 1 procs for 601 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 = -380.66718837 -380.667503223 -380.667503223 Force two-norm initial, final = 0.722079 4.07378e-11 Force max component initial, final = 0.602882 3.64491e-11 Final line search alpha, max atom move = 1 3.64491e-11 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0571 | 2.0571 | 2.0571 | 0.0 | 87.79 Neigh | 0.065855 | 0.065855 | 0.065855 | 0.0 | 2.81 Comm | 0.085074 | 0.085074 | 0.085074 | 0.0 | 3.63 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.03 Other | | 0.1343 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 788730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788730 -380.60846 -380.60846 259.39031 686.43248 -308.38822 400.12667 -380.60846 0 788800 -380.60897 -380.60897 -3.2737352 -7.7262751 -10.045199 7.9502688 -380.60897 0 788900 -380.60898 -380.60898 -0.052200385 -0.80137 -0.015827777 0.66059662 -380.60898 0 789000 -380.60898 -380.60898 -0.0093461666 -0.0096540096 -0.011992561 -0.0063919296 -380.60898 0 789100 -380.60898 -380.60898 2.1969973e-05 8.3543836e-05 -3.5653183e-05 1.8019266e-05 -380.60898 0 789200 -380.60898 -380.60898 3.9932293e-05 4.6075686e-05 2.5889529e-05 4.7831662e-05 -380.60898 0 789300 -380.60898 -380.60898 3.9538046e-08 9.1534518e-09 5.0964528e-08 5.8496159e-08 -380.60898 0 789400 -380.60898 -380.60898 3.3958154e-09 1.1329504e-09 3.068555e-09 5.9859409e-09 -380.60898 0 789416 -380.60898 -380.60898 3.235783e-09 2.1401669e-09 4.6360996e-09 2.9310824e-09 -380.60898 0 Loop time of 1.8554 on 1 procs for 686 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 = -380.60846128 -380.608981759 -380.608981759 Force two-norm initial, final = 0.745794 5.36083e-12 Force max component initial, final = 0.598999 4.04773e-12 Final line search alpha, max atom move = 1 4.04773e-12 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5619 | 1.5619 | 1.5619 | 0.0 | 84.18 Neigh | 0.10601 | 0.10601 | 0.10601 | 0.0 | 5.71 Comm | 0.048509 | 0.048509 | 0.048509 | 0.0 | 2.61 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.04 Other | | 0.138 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 789416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789416 -380.52064 -380.52064 275.63433 545.55316 -241.72586 523.0757 -380.52064 0 789500 -380.52142 -380.52142 -1.523062 -12.1987 -8.7376442 16.367158 -380.52142 0 789600 -380.52145 -380.52145 -3.6639484 -6.0008263 -3.7707844 -1.2202345 -380.52145 0 789700 -380.52145 -380.52145 1.3766657 2.2193043 1.5906394 0.32005326 -380.52145 0 789800 -380.52145 -380.52145 0.10405649 0.30982311 0.14958206 -0.14723569 -380.52145 0 789874 -380.52145 -380.52145 -0.055403394 -0.16110215 -0.025245474 0.020137446 -380.52145 0 Loop time of 1.27459 on 1 procs for 458 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 = -380.520642442 -380.521446272 -380.521446272 Force two-norm initial, final = 0.697288 0.000145577 Force max component initial, final = 0.476146 0.000140592 Final line search alpha, max atom move = 1 0.000140592 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1 | 1 | 1 | 0.0 | 78.46 Neigh | 0.11841 | 0.11841 | 0.11841 | 0.0 | 9.29 Comm | 0.025385 | 0.025385 | 0.025385 | 0.0 | 1.99 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.04 Other | | 0.1301 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 Neighbor list builds = 120 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789874 -380.40587 -380.40587 219.9146 282.35259 -216.24036 593.63157 -380.40587 0 789900 -380.40691 -380.40691 -2.1593329 -6.7130129 -3.7705609 4.0055752 -380.40691 0 790000 -380.40703 -380.40703 -4.9670739 -8.0242892 -9.9355482 3.0586157 -380.40703 0 790100 -380.40703 -380.40703 -0.32840989 -0.72869794 -0.44703261 0.19050087 -380.40703 0 790200 -380.40703 -380.40703 0.071910935 0.47371305 -0.74665663 0.48867638 -380.40703 0 790300 -380.40703 -380.40703 0.056672698 0.1338056 0.015013279 0.021199212 -380.40703 0 790400 -380.40703 -380.40703 0.0009884119 0.0066888657 -0.0017480316 -0.0019755984 -380.40703 0 790500 -380.40703 -380.40703 4.3664529e-05 1.4425874e-05 8.541622e-05 3.1151492e-05 -380.40703 0 790600 -380.40703 -380.40703 9.9347099e-06 -1.1580195e-05 -1.4596165e-05 5.5980489e-05 -380.40703 0 790700 -380.40703 -380.40703 -1.972298e-09 -1.5442487e-10 -7.905859e-09 2.14339e-09 -380.40703 0 790770 -380.40703 -380.40703 -3.8664774e-09 -9.8819452e-10 -7.35481e-09 -3.2564278e-09 -380.40703 0 Loop time of 1.77654 on 1 procs for 896 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 = -380.405872695 -380.407033397 -380.407033397 Force two-norm initial, final = 0.613068 7.54046e-12 Force max component initial, final = 0.518207 6.42286e-12 Final line search alpha, max atom move = 1 6.42286e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5627 | 1.5627 | 1.5627 | 0.0 | 87.96 Neigh | 0.051158 | 0.051158 | 0.051158 | 0.0 | 2.88 Comm | 0.040676 | 0.040676 | 0.040676 | 0.0 | 2.29 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.02 Modify | 0.0010424 | 0.0010424 | 0.0010424 | 0.0 | 0.06 Other | | 0.1206 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5914 ave 5914 max 5914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 790770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790770 -380.26724 -380.26724 128.2939 -40.703371 -205.17808 630.76317 -380.26724 0 790800 -380.26875 -380.26875 4.4617392 38.029516 -23.336407 -1.3078913 -380.26875 0 790900 -380.2689 -380.2689 0.80148073 -1.5998862 1.3245776 2.6797508 -380.2689 0 791000 -380.2689 -380.2689 0.0032745668 0.34787854 0.12695422 -0.46500906 -380.2689 0 791100 -380.2689 -380.2689 -0.00029631232 0.0029638486 0.025328225 -0.029181011 -380.2689 0 791200 -380.2689 -380.2689 -0.00025351653 -0.00033854838 -0.00029517976 -0.00012682144 -380.2689 0 791300 -380.2689 -380.2689 -6.0598542e-06 -3.5276709e-06 -6.9315689e-06 -7.7203229e-06 -380.2689 0 791400 -380.2689 -380.2689 -1.5078066e-08 -3.8429935e-08 -3.3448164e-08 2.6643902e-08 -380.2689 0 791500 -380.2689 -380.2689 2.4948902e-08 3.9237483e-08 2.1620652e-08 1.3988569e-08 -380.2689 0 791593 -380.2689 -380.2689 6.4088726e-12 -4.7753991e-10 -4.4325571e-10 9.4002224e-10 -380.2689 0 Loop time of 1.67662 on 1 procs for 823 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 = -380.267235846 -380.268899959 -380.268899959 Force two-norm initial, final = 0.594109 1.33818e-12 Force max component initial, final = 0.550715 8.2055e-13 Final line search alpha, max atom move = 1 8.2055e-13 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4764 | 1.4764 | 1.4764 | 0.0 | 88.06 Neigh | 0.043627 | 0.043627 | 0.043627 | 0.0 | 2.60 Comm | 0.037374 | 0.037374 | 0.037374 | 0.0 | 2.23 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.06 Other | | 0.118 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 53 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 : 791593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791593 -380.11013 -380.11013 60.625857 -310.83119 -175.35543 668.06418 -380.11013 0 791600 -380.11179 -380.11179 -123.59726 -170.18483 -3.9282335 -196.67873 -380.11179 0 791700 -380.11271 -380.11271 -23.637625 -22.213706 -19.389516 -29.309652 -380.11271 0 791800 -380.11271 -380.11271 -1.3348815 1.0014307 -0.48741756 -4.5186576 -380.11271 0 791900 -380.11271 -380.11271 0.045571952 -0.028890806 0.15566771 0.0099389561 -380.11271 0 792000 -380.11271 -380.11271 0.0030658781 0.013588829 0.0019270158 -0.0063182111 -380.11271 0 792100 -380.11271 -380.11271 0.0034536507 -0.00054686914 0.0013163319 0.0095914893 -380.11271 0 792200 -380.11271 -380.11271 -2.852714e-05 0.00093193034 -0.0020184493 0.0010009376 -380.11271 0 792300 -380.11271 -380.11271 -3.5932967e-05 9.26657e-06 2.3161158e-05 -0.00014022663 -380.11271 0 792400 -380.11271 -380.11271 -4.5163946e-08 -9.1045545e-08 -1.7992651e-08 -2.6453643e-08 -380.11271 0 792500 -380.11271 -380.11271 5.563639e-09 2.3396113e-09 8.7135932e-09 5.6377126e-09 -380.11271 0 792594 -380.11271 -380.11271 -6.8117694e-10 -7.4596492e-10 -7.2300757e-10 -5.7455834e-10 -380.11271 0 Loop time of 2.20796 on 1 procs for 1001 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 = -380.110129354 -380.112711273 -380.112711273 Force two-norm initial, final = 0.680097 1.5376e-12 Force max component initial, final = 0.583365 6.51668e-13 Final line search alpha, max atom move = 1 6.51668e-13 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9116 | 1.9116 | 1.9116 | 0.0 | 86.58 Neigh | 0.092236 | 0.092236 | 0.092236 | 0.0 | 4.18 Comm | 0.062159 | 0.062159 | 0.062159 | 0.0 | 2.82 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.01 Modify | 0.0012524 | 0.0012524 | 0.0012524 | 0.0 | 0.06 Other | | 0.1405 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 792594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792594 -379.94262 -379.94262 39.839566 -450.21667 -124.64213 694.3775 -379.94262 0 792600 -379.94503 -379.94503 81.192109 120.55556 64.115859 58.904904 -379.94503 0 792700 -379.94637 -379.94637 6.0482284 3.6421226 14.344967 0.15759596 -379.94637 0 792800 -379.94638 -379.94638 0.15736929 -3.2662711 0.80806594 2.930313 -379.94638 0 792900 -379.94638 -379.94638 0.90807657 0.7363939 3.0412509 -1.0534151 -379.94638 0 793000 -379.94638 -379.94638 -0.094243378 -0.23499946 -0.42431768 0.37658701 -379.94638 0 793100 -379.94638 -379.94638 0.022735475 -0.20045288 0.054445306 0.214214 -379.94638 0 793200 -379.94638 -379.94638 0.042640529 0.0070419804 -0.0049916504 0.12587126 -379.94638 0 793300 -379.94638 -379.94638 0.009029661 0.0052579003 0.004304669 0.017526414 -379.94638 0 793400 -379.94638 -379.94638 0.00035608438 -0.00041003555 0.00073077207 0.00074751663 -379.94638 0 793500 -379.94638 -379.94638 1.6220836e-05 9.2480749e-06 2.35566e-05 1.5857833e-05 -379.94638 0 793600 -379.94638 -379.94638 -3.0660402e-09 -7.0809544e-08 9.838481e-08 -3.6773386e-08 -379.94638 0 793647 -379.94638 -379.94638 3.6275425e-09 4.9837149e-09 6.1470935e-09 -2.4818093e-10 -379.94638 0 Loop time of 2.44994 on 1 procs for 1053 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 = -379.94262484 -379.946383239 -379.946383239 Force two-norm initial, final = 0.755004 7.51795e-12 Force max component initial, final = 0.606431 5.36925e-12 Final line search alpha, max atom move = 1 5.36925e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1502 | 2.1502 | 2.1502 | 0.0 | 87.77 Neigh | 0.069099 | 0.069099 | 0.069099 | 0.0 | 2.82 Comm | 0.062039 | 0.062039 | 0.062039 | 0.0 | 2.53 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.0012603 | 0.0012603 | 0.0012603 | 0.0 | 0.05 Other | | 0.1671 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 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 : 793647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793647 -379.77478 -379.77478 70.439806 -418.50577 -61.374007 691.1992 -379.77478 0 793700 -379.77922 -379.77922 -2.4887318 -36.317396 34.00816 -5.1569587 -379.77922 0 793800 -379.77946 -379.77946 -0.71816413 -7.9466817 -8.1942645 13.986454 -379.77946 0 793900 -379.77946 -379.77946 -4.1618432 -4.966768 -4.7702818 -2.7484798 -379.77946 0 794000 -379.77946 -379.77946 0.87968802 -3.9927228 2.5745053 4.0572815 -379.77946 0 794100 -379.77946 -379.77946 0.0060817456 0.01904429 0.010754261 -0.011553315 -379.77946 0 794200 -379.77946 -379.77946 3.9557587e-05 -0.00037471828 0.00022737854 0.0002660125 -379.77946 0 794300 -379.77946 -379.77946 2.3689783e-08 2.1811513e-07 4.8720572e-07 -6.342515e-07 -379.77946 0 794400 -379.77946 -379.77946 1.2387817e-09 5.6000178e-08 -4.0355396e-08 -1.1928437e-08 -379.77946 0 794500 -379.77946 -379.77946 3.9118723e-09 6.0209931e-09 8.4411234e-09 -2.7264997e-09 -379.77946 0 794581 -379.77946 -379.77946 -1.1587387e-08 -1.6644983e-08 -1.6105673e-08 -2.011504e-09 -379.77946 0 Loop time of 1.8917 on 1 procs for 934 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 = -379.774784882 -379.779459646 -379.779459646 Force two-norm initial, final = 0.738253 2.05144e-11 Force max component initial, final = 0.60378 1.45495e-11 Final line search alpha, max atom move = 1 1.45495e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.652 | 1.652 | 1.652 | 0.0 | 87.33 Neigh | 0.083574 | 0.083574 | 0.083574 | 0.0 | 4.42 Comm | 0.040663 | 0.040663 | 0.040663 | 0.0 | 2.15 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0010297 | 0.0010297 | 0.0010297 | 0.0 | 0.05 Other | | 0.1143 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794581 -379.76162 -379.76162 25.633526 26.215969 -35.299989 85.984599 -379.76162 0 794600 -379.76167 -379.76167 -14.916199 -14.923589 -8.1212537 -21.703753 -379.76167 0 794700 -379.76168 -379.76168 0.56221391 0.35979057 0.84389958 0.48295159 -379.76168 0 794800 -379.76168 -379.76168 0.80179259 0.30771492 1.0796263 1.0180365 -379.76168 0 794900 -379.76168 -379.76168 -0.0067023259 -0.012359539 -0.0056082657 -0.0021391732 -379.76168 0 795000 -379.76168 -379.76168 3.9413657e-08 -3.0539519e-06 2.9175962e-06 2.5459672e-07 -379.76168 0 795032 -379.76168 -379.76168 -4.089438e-09 -1.1424082e-07 1.1003897e-07 -8.0664673e-09 -379.76168 0 Loop time of 1.34097 on 1 procs for 451 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 = -379.761624315 -379.761681996 -379.761681996 Force two-norm initial, final = 0.0868896 1.88993e-09 Force max component initial, final = 0.0751321 3.27993e-10 Final line search alpha, max atom move = 1 3.27993e-10 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2529 | 1.2529 | 1.2529 | 0.0 | 93.43 Neigh | 0.014021 | 0.014021 | 0.014021 | 0.0 | 1.05 Comm | 0.018343 | 0.018343 | 0.018343 | 0.0 | 1.37 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.04 Other | | 0.05503 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795032 -379.59693 -379.59693 145.1385 -288.12115 29.605518 693.93115 -379.59693 0 795100 -379.60243 -379.60243 -100.37069 -146.28047 -102.58196 -52.249643 -379.60243 0 795200 -379.60266 -379.60266 11.169877 4.3636716 9.1445195 20.00144 -379.60266 0 795300 -379.60267 -379.60267 -5.6762581 -0.74820731 -4.154979 -12.125588 -379.60267 0 795400 -379.60267 -379.60267 0.23205314 0.37259877 -0.38238163 0.70594227 -379.60267 0 795500 -379.60267 -379.60267 -0.3103721 -0.29161954 -0.50753606 -0.1319607 -379.60267 0 795600 -379.60267 -379.60267 -0.079204532 -0.063886127 0.066759076 -0.24048654 -379.60267 0 795700 -379.60267 -379.60267 -0.0061635635 -0.044600045 -0.0093587287 0.035468083 -379.60267 0 795800 -379.60267 -379.60267 1.5394719e-05 0.0054802229 0.01127093 -0.016704968 -379.60267 0 795900 -379.60267 -379.60267 -1.047343e-05 -6.8284757e-06 -1.0746743e-05 -1.3845071e-05 -379.60267 0 796000 -379.60267 -379.60267 -4.8231665e-07 -5.7239192e-07 -5.754755e-07 -2.9908253e-07 -379.60267 0 796062 -379.60267 -379.60267 -5.454103e-08 1.7289793e-07 -4.3588203e-07 9.9361012e-08 -379.60267 0 Loop time of 2.38678 on 1 procs for 1030 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 = -379.596932048 -379.602673162 -379.602673162 Force two-norm initial, final = 0.694026 4.21888e-10 Force max component initial, final = 0.606377 3.8099e-10 Final line search alpha, max atom move = 1 3.8099e-10 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9468 | 1.9468 | 1.9468 | 0.0 | 81.57 Neigh | 0.22171 | 0.22171 | 0.22171 | 0.0 | 9.29 Comm | 0.061672 | 0.061672 | 0.061672 | 0.0 | 2.58 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.0011606 | 0.0011606 | 0.0011606 | 0.0 | 0.05 Other | | 0.1552 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 268 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796062 -379.45665 -379.45665 154.82184 -187.00264 -3.7254297 655.19358 -379.45665 0 796100 -379.46137 -379.46137 -65.022059 -32.5042 -54.741416 -107.82056 -379.46137 0 796200 -379.46196 -379.46196 -42.113934 -61.844986 -32.582683 -31.914132 -379.46196 0 796300 -379.46197 -379.46197 3.9017624 4.1547172 5.6431163 1.9074536 -379.46197 0 796400 -379.46197 -379.46197 -2.0950117 0.10907421 -1.4327165 -4.9613927 -379.46197 0 796500 -379.46197 -379.46197 0.011185593 0.0093219939 0.026323878 -0.002089093 -379.46197 0 796600 -379.46197 -379.46197 -0.0052965709 -0.0066735872 -0.00375416 -0.0054619654 -379.46197 0 796700 -379.46197 -379.46197 -0.00017464675 -0.00015301081 4.841346e-05 -0.00041934291 -379.46197 0 796769 -379.46197 -379.46197 8.2484148e-08 1.5137559e-07 -8.2522697e-08 1.7859955e-07 -379.46197 0 Loop time of 1.46526 on 1 procs for 707 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 = -379.456653156 -379.461974949 -379.461974949 Force two-norm initial, final = 0.630529 3.78718e-09 Force max component initial, final = 0.57279 1.10958e-09 Final line search alpha, max atom move = 1 1.10958e-09 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2621 | 1.2621 | 1.2621 | 0.0 | 86.13 Neigh | 0.074081 | 0.074081 | 0.074081 | 0.0 | 5.06 Comm | 0.031673 | 0.031673 | 0.031673 | 0.0 | 2.16 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.05 Other | | 0.0965 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 108 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796769 -379.33978 -379.33978 144.508 -130.55561 -67.996975 632.07658 -379.33978 0 796800 -379.3438 -379.3438 12.07824 46.23029 49.493662 -59.489234 -379.3438 0 796900 -379.34432 -379.34432 -13.192705 -2.244746 -47.474118 10.14075 -379.34432 0 797000 -379.34435 -379.34435 -15.936095 -18.89429 -16.447242 -12.466755 -379.34435 0 797100 -379.34435 -379.34435 -0.63898507 0.23967073 1.1546004 -3.3112264 -379.34435 0 797200 -379.34435 -379.34435 0.97890289 0.67262972 2.2853018 -0.021222813 -379.34435 0 797300 -379.34435 -379.34435 -0.11855996 -0.36453244 -0.046445642 0.055298217 -379.34435 0 797381 -379.34435 -379.34435 0.0040059705 -0.0056594105 0.0011474293 0.016529893 -379.34435 0 Loop time of 1.67194 on 1 procs for 612 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.339778677 -379.344353103 -379.344353103 Force two-norm initial, final = 0.594768 2.21092e-05 Force max component initial, final = 0.552854 1.44567e-05 Final line search alpha, max atom move = 1 1.44567e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2137 | 1.2137 | 1.2137 | 0.0 | 72.59 Neigh | 0.3112 | 0.3112 | 0.3112 | 0.0 | 18.61 Comm | 0.060344 | 0.060344 | 0.060344 | 0.0 | 3.61 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.04 Other | | 0.08584 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 203 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797381 -379.24866 -379.24866 88.978266 -175.73536 -153.70199 596.37215 -379.24866 0 797400 -379.25143 -379.25143 -51.172572 -9.435509 122.22379 -266.306 -379.25143 0 797500 -379.252 -379.252 6.0505704 17.746665 -28.027826 28.432872 -379.252 0 797600 -379.252 -379.252 0.5223727 0.92657946 -1.1197114 1.76025 -379.252 0 797700 -379.252 -379.252 -1.5514486 -0.92304149 -2.6527041 -1.0786002 -379.252 0 797800 -379.252 -379.252 -0.14549432 -0.14834171 -0.15292204 -0.1352192 -379.252 0 797900 -379.252 -379.252 -0.00032159586 0.0014013693 0.00083779946 -0.0032039564 -379.252 0 798000 -379.252 -379.252 1.0269095e-05 6.0404586e-05 8.2071169e-05 -0.00011166847 -379.252 0 798100 -379.252 -379.252 -1.7221898e-05 -4.1307345e-05 7.7472414e-06 -1.810559e-05 -379.252 0 798200 -379.252 -379.252 -2.2014202e-08 -2.928678e-09 1.1554619e-08 -7.4668548e-08 -379.252 0 798271 -379.252 -379.252 5.0925317e-09 6.6571494e-09 5.403837e-09 3.2166086e-09 -379.252 0 Loop time of 2.14194 on 1 procs for 890 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 = -379.248660177 -379.252003293 -379.252003293 Force two-norm initial, final = 0.576787 8.60085e-12 Force max component initial, final = 0.521883 5.82875e-12 Final line search alpha, max atom move = 1 5.82875e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8236 | 1.8236 | 1.8236 | 0.0 | 85.14 Neigh | 0.12369 | 0.12369 | 0.12369 | 0.0 | 5.77 Comm | 0.043042 | 0.043042 | 0.043042 | 0.0 | 2.01 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.0010977 | 0.0010977 | 0.0010977 | 0.0 | 0.05 Other | | 0.1503 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35839 ave 35839 max 35839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35839 Ave neighs/atom = 308.957 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 : 798271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798271 -379.18142 -379.18142 -36.353074 -398.49116 -200.54623 489.97817 -379.18142 0 798300 -379.18275 -379.18275 -25.614447 -40.866217 -60.742769 24.765646 -379.18275 0 798400 -379.1831 -379.1831 10.520588 12.776075 10.430021 8.3556688 -379.1831 0 798500 -379.18311 -379.18311 -2.1513585 0.092944266 -2.99506 -3.5519596 -379.18311 0 798600 -379.18311 -379.18311 -1.1971391 -1.4851238 -2.4297826 0.32348898 -379.18311 0 798700 -379.18312 -379.18312 0.11988785 -0.11685985 0.67677519 -0.2002518 -379.18312 0 798800 -379.18312 -379.18312 -0.0024072509 -0.004317598 -0.0018429801 -0.0010611745 -379.18312 0 798900 -379.18312 -379.18312 0.00072300368 0.0007172868 0.00051366319 0.00093806105 -379.18312 0 799000 -379.18312 -379.18312 1.6583805e-07 2.8051747e-05 -2.7153399e-05 -4.0083452e-07 -379.18312 0 799100 -379.18312 -379.18312 -5.8231433e-09 -5.3858382e-08 1.077657e-07 -7.137675e-08 -379.18312 0 799200 -379.18312 -379.18312 -1.0678881e-08 -2.0095532e-08 -6.9467805e-09 -4.9943321e-09 -379.18312 0 799285 -379.18312 -379.18312 1.5722735e-09 -2.5793688e-10 4.3606753e-09 6.140822e-10 -379.18312 0 Loop time of 2.1445 on 1 procs for 1014 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 = -379.181415882 -379.183115733 -379.183115733 Force two-norm initial, final = 0.586188 3.95242e-12 Force max component initial, final = 0.428955 3.81854e-12 Final line search alpha, max atom move = 1 3.81854e-12 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8806 | 1.8806 | 1.8806 | 0.0 | 87.69 Neigh | 0.081074 | 0.081074 | 0.081074 | 0.0 | 3.78 Comm | 0.058584 | 0.058584 | 0.058584 | 0.0 | 2.73 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0012023 | 0.0012023 | 0.0012023 | 0.0 | 0.06 Other | | 0.1229 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 799285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799285 -379.13344 -379.13344 -133.93643 -553.65627 -188.84697 340.69394 -379.13344 0 799300 -379.13389 -379.13389 -50.202129 -58.947108 -35.378597 -56.280682 -379.13389 0 799400 -379.13405 -379.13405 -3.2263345 -10.473572 2.3140928 -1.5195244 -379.13405 0 799500 -379.13408 -379.13408 3.5464193 6.2990345 -0.15948609 4.4997096 -379.13408 0 799600 -379.13408 -379.13408 -0.33212747 -0.23294349 -0.3928273 -0.37061162 -379.13408 0 799700 -379.13408 -379.13408 -0.013561743 0.00087933088 0.00043220661 -0.041996765 -379.13408 0 799800 -379.13408 -379.13408 -0.00096231479 0.0049771162 -0.0012445417 -0.0066195188 -379.13408 0 799900 -379.13408 -379.13408 -0.00010926677 -0.00010047 -2.9625672e-05 -0.00019770465 -379.13408 0 800000 -379.13408 -379.13408 -8.5609043e-06 -7.9172179e-06 -8.5284683e-06 -9.2370269e-06 -379.13408 0 800048 -379.13408 -379.13408 -1.088206e-07 -1.637301e-07 -7.1160241e-08 -9.1571456e-08 -379.13408 0 Loop time of 1.56939 on 1 procs for 763 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 = -379.133440482 -379.134078019 -379.134078019 Force two-norm initial, final = 0.594191 7.56824e-10 Force max component initial, final = 0.484805 1.64956e-10 Final line search alpha, max atom move = 1 1.64956e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3865 | 1.3865 | 1.3865 | 0.0 | 88.35 Neigh | 0.043745 | 0.043745 | 0.043745 | 0.0 | 2.79 Comm | 0.032238 | 0.032238 | 0.032238 | 0.0 | 2.05 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.05 Other | | 0.1059 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 800048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800048 -379.10496 -379.10496 -109.06179 -399.29423 -132.63154 204.74041 -379.10496 0 800100 -379.10515 -379.10515 1.5465142 0.55743392 9.4397066 -5.3575978 -379.10515 0 800200 -379.10517 -379.10517 0.90950904 6.0161161 0.0085379634 -3.2961269 -379.10517 0 800300 -379.10518 -379.10518 0.1120135 -0.10121706 0.33469458 0.10256299 -379.10518 0 800400 -379.10518 -379.10518 0.0083788836 0.044124218 -0.021334737 0.0023471698 -379.10518 0 800500 -379.10518 -379.10518 -0.01564045 -0.015839928 -0.013372828 -0.017708595 -379.10518 0 800600 -379.10518 -379.10518 -0.00013801037 -0.00015333919 -7.7631287e-05 -0.00018306064 -379.10518 0 800700 -379.10518 -379.10518 -6.7302449e-05 -4.1399861e-05 -5.8651413e-05 -0.00010185607 -379.10518 0 800800 -379.10518 -379.10518 3.2492003e-07 6.3561844e-07 -2.7320543e-10 3.3941484e-07 -379.10518 0 800900 -379.10518 -379.10518 1.136085e-08 1.8746605e-08 1.1556907e-08 3.7790371e-09 -379.10518 0 800951 -379.10518 -379.10518 -5.54348e-09 -6.3664631e-09 -1.0018575e-08 -2.454017e-10 -379.10518 0 Loop time of 1.79135 on 1 procs for 903 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 = -379.10495954 -379.105177196 -379.105177196 Force two-norm initial, final = 0.410294 1.0704e-11 Force max component initial, final = 0.349652 8.77299e-12 Final line search alpha, max atom move = 1 8.77299e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6197 | 1.6197 | 1.6197 | 0.0 | 90.42 Neigh | 0.029773 | 0.029773 | 0.029773 | 0.0 | 1.66 Comm | 0.0361 | 0.0361 | 0.0361 | 0.0 | 2.02 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.05 Other | | 0.1046 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 800951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800951 -379.09836 -379.09836 -26.09508 -84.254369 -47.276585 53.245713 -379.09836 0 801000 -379.09839 -379.09839 -0.40887592 0.042426328 0.36378484 -1.6328389 -379.09839 0 801100 -379.0984 -379.0984 2.9134203 3.1880993 0.097704123 5.4544575 -379.0984 0 801200 -379.0984 -379.0984 -1.305129 0.26358665 1.9867951 -6.1657688 -379.0984 0 801300 -379.0984 -379.0984 0.72801007 1.2933589 0.6198806 0.27079075 -379.0984 0 801400 -379.0984 -379.0984 -0.090808977 -0.10709378 -0.076315676 -0.089017479 -379.0984 0 801500 -379.0984 -379.0984 0.011145479 0.1753236 -0.20860782 0.066720659 -379.0984 0 801600 -379.0984 -379.0984 0.014781679 0.055498629 -0.024356919 0.013203328 -379.0984 0 801700 -379.0984 -379.0984 0.0016084717 0.014989974 0.010146316 -0.020310874 -379.0984 0 801800 -379.0984 -379.0984 -2.5362066e-05 -0.00016958524 -2.9147224e-05 0.00012264626 -379.0984 0 801900 -379.0984 -379.0984 2.3005809e-07 -5.3663252e-06 7.0767236e-06 -1.0202241e-06 -379.0984 0 802000 -379.0984 -379.0984 -2.5942698e-09 -1.0176284e-08 1.9638649e-10 2.1970877e-09 -379.0984 0 802039 -379.0984 -379.0984 -9.8613607e-09 -3.2755914e-09 -5.607923e-09 -2.0700568e-08 -379.0984 0 Loop time of 2.18007 on 1 procs for 1088 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 = -379.098358233 -379.09840232 -379.09840232 Force two-norm initial, final = 0.0971539 2.09928e-11 Force max component initial, final = 0.0737789 1.81259e-11 Final line search alpha, max atom move = 1 1.81259e-11 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9271 | 1.9271 | 1.9271 | 0.0 | 88.40 Neigh | 0.042985 | 0.042985 | 0.042985 | 0.0 | 1.97 Comm | 0.051675 | 0.051675 | 0.051675 | 0.0 | 2.37 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.01 Modify | 0.0011499 | 0.0011499 | 0.0011499 | 0.0 | 0.05 Other | | 0.1569 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 60 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 : 802039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802039 -379.11436 -379.11436 59.418866 258.79015 45.209335 -125.74289 -379.11436 0 802100 -379.11446 -379.11446 2.4463523 3.1476262 2.1373368 2.0540937 -379.11446 0 802200 -379.11447 -379.11447 -1.806703 0.91162696 -2.0104822 -4.3212537 -379.11447 0 802300 -379.11447 -379.11447 -0.3041947 2.4312695 0.64588214 -3.9897357 -379.11447 0 802400 -379.11448 -379.11448 -0.064498887 0.44304907 1.1688888 -1.8054345 -379.11448 0 802500 -379.11448 -379.11448 -0.052231158 0.051662838 -0.81871051 0.6103542 -379.11448 0 802600 -379.11448 -379.11448 -0.10540694 0.044181433 -0.18409424 -0.17630802 -379.11448 0 802700 -379.11448 -379.11448 0.00029492557 0.0067759774 0.00012321034 -0.006014411 -379.11448 0 802800 -379.11448 -379.11448 3.7779481e-06 -9.9345546e-07 -5.274938e-06 1.7602238e-05 -379.11448 0 802900 -379.11448 -379.11448 -5.1952418e-09 -8.6718358e-09 -1.0002093e-08 3.0882035e-09 -379.11448 0 803000 -379.11448 -379.11448 -4.4157284e-09 -1.0828943e-10 -7.9708105e-09 -5.1680852e-09 -379.11448 0 803022 -379.11448 -379.11448 -2.5023734e-09 -4.4329732e-09 -9.0089264e-10 -2.1732543e-09 -379.11448 0 Loop time of 2.01846 on 1 procs for 983 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 = -379.114362918 -379.114475522 -379.114475522 Force two-norm initial, final = 0.255531 6.21749e-12 Force max component initial, final = 0.226614 3.88126e-12 Final line search alpha, max atom move = 1 3.88126e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8064 | 1.8064 | 1.8064 | 0.0 | 89.49 Neigh | 0.024465 | 0.024465 | 0.024465 | 0.0 | 1.21 Comm | 0.040076 | 0.040076 | 0.040076 | 0.0 | 1.99 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.0011089 | 0.0011089 | 0.0011089 | 0.0 | 0.05 Other | | 0.1462 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 803022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803022 -379.15196 -379.15196 100.31023 507.34471 121.15006 -327.56409 -379.15196 0 803100 -379.15246 -379.15246 5.6397398 50.626746 20.519912 -54.227439 -379.15246 0 803200 -379.15248 -379.15248 0.69093827 -1.6137389 2.4550166 1.2315371 -379.15248 0 803300 -379.15248 -379.15248 -0.35054145 -0.41398775 -0.41593135 -0.22170526 -379.15248 0 803400 -379.15248 -379.15248 -0.19805665 -0.14638756 -0.2602358 -0.18754659 -379.15248 0 803500 -379.15248 -379.15248 -0.00072112438 -0.00063690783 -0.00080909102 -0.0007173743 -379.15248 0 803600 -379.15248 -379.15248 7.281087e-07 1.008545e-05 -2.0950705e-05 1.3049581e-05 -379.15248 0 803700 -379.15248 -379.15248 4.1683042e-07 7.5662533e-07 5.649586e-07 -7.109268e-08 -379.15248 0 803800 -379.15248 -379.15248 -9.3235929e-09 1.382616e-07 -1.4471207e-07 -2.1520313e-08 -379.15248 0 803900 -379.15248 -379.15248 -6.3678672e-09 -7.3086731e-09 -3.4248415e-08 2.2453487e-08 -379.15248 0 803929 -379.15248 -379.15248 7.8179681e-10 -1.3736904e-09 1.5293917e-09 2.1896891e-09 -379.15248 0 Loop time of 1.75407 on 1 procs for 907 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.151963281 -379.152483532 -379.152483532 Force two-norm initial, final = 0.540481 3.20692e-12 Force max component initial, final = 0.444267 1.91798e-12 Final line search alpha, max atom move = 1 1.91798e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5721 | 1.5721 | 1.5721 | 0.0 | 89.63 Neigh | 0.033658 | 0.033658 | 0.033658 | 0.0 | 1.92 Comm | 0.037054 | 0.037054 | 0.037054 | 0.0 | 2.11 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.00098848 | 0.00098848 | 0.00098848 | 0.0 | 0.06 Other | | 0.11 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 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 : 803929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803929 -379.21019 -379.21019 40.424746 517.41043 163.19136 -559.32756 -379.21019 0 804000 -379.21175 -379.21175 -0.45129087 0.94833035 -6.9238214 4.6216185 -379.21175 0 804100 -379.2118 -379.2118 1.4114258 0.73609515 1.1969013 2.3012809 -379.2118 0 804200 -379.2118 -379.2118 0.065882806 3.7435611e-05 0.14274664 0.054864347 -379.2118 0 804300 -379.2118 -379.2118 0.0047611861 -0.01034971 0.019227447 0.0054058214 -379.2118 0 804400 -379.2118 -379.2118 5.5237779e-05 1.6346292e-05 9.8153472e-05 5.1213574e-05 -379.2118 0 804500 -379.2118 -379.2118 1.3043353e-08 -7.7351867e-08 4.8788878e-08 6.7693047e-08 -379.2118 0 804553 -379.2118 -379.2118 7.8706696e-10 -5.1768288e-09 2.5414342e-09 4.9965955e-09 -379.2118 0 Loop time of 1.90698 on 1 procs for 624 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 = -379.210186019 -379.211801819 -379.211801819 Force two-norm initial, final = 0.685769 1.26738e-11 Force max component initial, final = 0.48977 4.53083e-12 Final line search alpha, max atom move = 1 4.53083e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6541 | 1.6541 | 1.6541 | 0.0 | 86.74 Neigh | 0.043669 | 0.043669 | 0.043669 | 0.0 | 2.29 Comm | 0.041201 | 0.041201 | 0.041201 | 0.0 | 2.16 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.04 Other | | 0.1671 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 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 : 804553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804553 -379.29246 -379.29246 -142.02642 235.10798 163.93458 -825.12182 -379.29246 0 804600 -379.29591 -379.29591 -49.52471 -70.953183 -71.001086 -6.6198612 -379.29591 0 804700 -379.29644 -379.29644 8.0603507 8.1260488 3.3882469 12.666756 -379.29644 0 804800 -379.29646 -379.29646 -1.4857072 0.05206382 -0.59112318 -3.9180622 -379.29646 0 804900 -379.29646 -379.29646 -1.1170982 2.8291502 0.050112941 -6.2305576 -379.29646 0 805000 -379.29646 -379.29646 -0.049070246 -0.32097609 -0.098333527 0.27209888 -379.29646 0 805100 -379.29646 -379.29646 -0.029348316 -0.064556628 -0.13550617 0.11201785 -379.29646 0 805200 -379.29646 -379.29646 -0.21089684 -0.18679744 -0.18090881 -0.26498427 -379.29646 0 805300 -379.29646 -379.29646 -0.0013346783 -0.060190194 0.051845849 0.00434031 -379.29646 0 805400 -379.29646 -379.29646 -0.021557256 -0.026057201 -0.018895306 -0.019719262 -379.29646 0 805500 -379.29646 -379.29646 -0.00011592466 0.00016121448 -8.4811264e-05 -0.0004241772 -379.29646 0 805600 -379.29646 -379.29646 -0.00026002996 0.0019287807 -0.0034740638 0.00076519323 -379.29646 0 805700 -379.29646 -379.29646 -1.4771483e-07 -4.3333916e-07 -3.8361088e-07 3.7380555e-07 -379.29646 0 805800 -379.29646 -379.29646 -2.857143e-08 -6.5827496e-08 8.7994081e-08 -1.0788087e-07 -379.29646 0 805873 -379.29646 -379.29646 2.0051295e-09 2.9148833e-10 2.9225868e-09 2.8013135e-09 -379.29646 0 Loop time of 2.91599 on 1 procs for 1320 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 = -379.292461308 -379.29646305 -379.29646305 Force two-norm initial, final = 0.774884 5.42387e-12 Force max component initial, final = 0.722378 2.55726e-12 Final line search alpha, max atom move = 1 2.55726e-12 Iterations, force evaluations = 1320 2640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5494 | 2.5494 | 2.5494 | 0.0 | 87.43 Neigh | 0.12367 | 0.12367 | 0.12367 | 0.0 | 4.24 Comm | 0.071655 | 0.071655 | 0.071655 | 0.0 | 2.46 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.01 Modify | 0.0014234 | 0.0014234 | 0.0014234 | 0.0 | 0.05 Other | | 0.1695 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 Neighbor list builds = 173 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805873 -379.40618 -379.40618 -279.92335 34.40218 116.71475 -990.88697 -379.40618 0 805900 -379.41135 -379.41135 -3.7735542 -90.661609 -24.906801 104.24775 -379.41135 0 806000 -379.41218 -379.41218 -3.2766354 -8.9459873 6.2366812 -7.1206003 -379.41218 0 806100 -379.41219 -379.41219 0.36772397 -3.6570607 2.2933961 2.4668365 -379.41219 0 806200 -379.41219 -379.41219 -1.7993794 -2.7509014 -0.8151398 -1.832097 -379.41219 0 806300 -379.41219 -379.41219 -0.021258671 0.0032956513 0.048785797 -0.11585746 -379.41219 0 806400 -379.41219 -379.41219 -0.0028053091 0.0084486919 0.0035819361 -0.020446555 -379.41219 0 806500 -379.41219 -379.41219 0.00014279158 -0.007993878 -0.0022657563 0.010688009 -379.41219 0 806600 -379.41219 -379.41219 0.00010799085 -1.3967191e-05 0.00019888196 0.00013905779 -379.41219 0 806689 -379.41219 -379.41219 2.0713783e-07 1.3029787e-07 6.7451274e-07 -1.8339712e-07 -379.41219 0 Loop time of 2.00475 on 1 procs for 816 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 = -379.406178877 -379.412191152 -379.412191152 Force two-norm initial, final = 0.891606 7.03783e-10 Force max component initial, final = 0.867117 5.89874e-10 Final line search alpha, max atom move = 1 5.89874e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7246 | 1.7246 | 1.7246 | 0.0 | 86.02 Neigh | 0.080476 | 0.080476 | 0.080476 | 0.0 | 4.01 Comm | 0.04301 | 0.04301 | 0.04301 | 0.0 | 2.15 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.0010512 | 0.0010512 | 0.0010512 | 0.0 | 0.05 Other | | 0.1554 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 Neighbor list builds = 95 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 : 806689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806689 -379.55164 -379.55164 -305.07231 41.78805 48.900337 -1005.9053 -379.55164 0 806700 -379.55635 -379.55635 16.034566 -29.675319 102.0059 -24.226877 -379.55635 0 806800 -379.55783 -379.55783 -14.118379 -9.7556687 4.1665213 -36.765991 -379.55783 0 806900 -379.55789 -379.55789 -1.3477886 1.6907612 -1.2333667 -4.5007602 -379.55789 0 807000 -379.55789 -379.55789 0.70530944 -1.0003436 2.7080451 0.40822673 -379.55789 0 807100 -379.55789 -379.55789 -0.013317211 -0.025751809 -0.031689049 0.017489225 -379.55789 0 807200 -379.55789 -379.55789 -0.022553255 -0.019153662 -0.010358003 -0.038148099 -379.55789 0 807300 -379.55789 -379.55789 3.1818045e-05 -0.00081149845 0.0026694411 -0.0017624886 -379.55789 0 807400 -379.55789 -379.55789 0.00022657171 0.00020844499 0.00013727711 0.00033399304 -379.55789 0 807449 -379.55789 -379.55789 -3.0575259e-07 2.690436e-06 1.4181547e-05 -1.778924e-05 -379.55789 0 Loop time of 1.89903 on 1 procs for 760 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 = -379.551636805 -379.557889408 -379.557889408 Force two-norm initial, final = 0.90694 2.63232e-08 Force max component initial, final = 0.879773 1.55604e-08 Final line search alpha, max atom move = 1 1.55604e-08 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6553 | 1.6553 | 1.6553 | 0.0 | 87.17 Neigh | 0.083908 | 0.083908 | 0.083908 | 0.0 | 4.42 Comm | 0.040625 | 0.040625 | 0.040625 | 0.0 | 2.14 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.01 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.05 Other | | 0.118 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807449 -379.72048 -379.72048 -261.42185 156.66424 -1.1083419 -939.82146 -379.72048 0 807500 -379.72602 -379.72602 -22.295589 -53.074493 7.7871236 -21.599398 -379.72602 0 807600 -379.72612 -379.72612 7.7568828 11.96526 37.665925 -26.360536 -379.72612 0 807700 -379.72617 -379.72617 0.67396951 -0.49411805 4.633865 -2.1178384 -379.72617 0 807800 -379.72617 -379.72617 -0.25998029 -0.29608408 -0.30279197 -0.18106483 -379.72617 0 807900 -379.72617 -379.72617 0.10067005 0.31346963 -0.030705142 0.019245654 -379.72617 0 808000 -379.72617 -379.72617 0.044052099 0.086609344 -0.027849538 0.07339649 -379.72617 0 808100 -379.72617 -379.72617 0.042029701 -0.046420983 0.12891063 0.043599459 -379.72617 0 808200 -379.72617 -379.72617 0.011961276 0.00084391175 -0.024225639 0.059265554 -379.72617 0 808270 -379.72617 -379.72617 0.0011362499 0.01607104 -0.0081529775 -0.0045093129 -379.72617 0 Loop time of 2.78411 on 1 procs for 821 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 = -379.720476118 -379.72617136 -379.72617136 Force two-norm initial, final = 0.864312 1.6256e-05 Force max component initial, final = 0.821585 1.40415e-05 Final line search alpha, max atom move = 1 1.40415e-05 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3335 | 2.3335 | 2.3335 | 0.0 | 83.81 Neigh | 0.15266 | 0.15266 | 0.15266 | 0.0 | 5.48 Comm | 0.084724 | 0.084724 | 0.084724 | 0.0 | 3.04 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.0010128 | 0.0010128 | 0.0010128 | 0.0 | 0.04 Other | | 0.212 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 808270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808270 -379.9017 -379.9017 -201.26646 301.33827 -29.112202 -876.02546 -379.9017 0 808300 -379.90631 -379.90631 28.730935 24.927841 104.14004 -42.875079 -379.90631 0 808400 -379.90679 -379.90679 1.3817426 -3.3856869 1.7733153 5.7575995 -379.90679 0 808500 -379.90679 -379.90679 3.5357463 2.7620356 3.8253281 4.0198753 -379.90679 0 808600 -379.90679 -379.90679 -0.070281339 0.20121925 -1.6480509 1.2359876 -379.90679 0 808700 -379.90679 -379.90679 -0.089376001 -0.35287783 0.24001969 -0.15526986 -379.90679 0 808800 -379.90679 -379.90679 -0.0016346824 -0.002652122 -0.0015602594 -0.0006916659 -379.90679 0 808900 -379.90679 -379.90679 -2.4445723e-05 9.4461555e-05 -4.8304775e-05 -0.00011949395 -379.90679 0 809000 -379.90679 -379.90679 -1.2955118e-06 -1.430966e-05 1.1008202e-05 -5.8507744e-07 -379.90679 0 809095 -379.90679 -379.90679 -1.219437e-08 -1.8029408e-08 -1.3478861e-08 -5.0748406e-09 -379.90679 0 Loop time of 2.00955 on 1 procs for 825 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 = -379.901696723 -379.906794185 -379.906794185 Force two-norm initial, final = 0.843534 2.02851e-11 Force max component initial, final = 0.765549 1.57471e-11 Final line search alpha, max atom move = 1 1.57471e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7411 | 1.7411 | 1.7411 | 0.0 | 86.64 Neigh | 0.1028 | 0.1028 | 0.1028 | 0.0 | 5.12 Comm | 0.035094 | 0.035094 | 0.035094 | 0.0 | 1.75 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.0009594 | 0.0009594 | 0.0009594 | 0.0 | 0.05 Other | | 0.1294 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 809095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809095 -380.08405 -380.08405 -152.43552 414.59658 0.79816775 -872.70131 -380.08405 0 809100 -380.08743 -380.08743 -419.35907 -244.61729 -488.60684 -524.85309 -380.08743 0 809200 -380.08864 -380.08864 11.489426 0.81896025 8.4710266 25.178291 -380.08864 0 809300 -380.08865 -380.08865 -0.73194026 -1.9426251 -1.0756236 0.82242792 -380.08865 0 809400 -380.08865 -380.08865 -0.009951791 0.060778877 0.19513866 -0.28577291 -380.08865 0 809500 -380.08865 -380.08865 0.040124036 -0.20127385 0.14031904 0.18132692 -380.08865 0 809600 -380.08865 -380.08865 0.014324066 0.02025803 0.01205876 0.010655407 -380.08865 0 809700 -380.08865 -380.08865 -7.5475323e-06 -2.2880862e-05 0.00031133319 -0.00031109493 -380.08865 0 809800 -380.08865 -380.08865 6.3441e-09 -1.7002441e-08 9.8141847e-09 2.6220557e-08 -380.08865 0 809900 -380.08865 -380.08865 -6.6754956e-09 -1.4739097e-08 -2.8779662e-09 -2.4094233e-09 -380.08865 0 809918 -380.08865 -380.08865 8.3352949e-09 2.4753307e-09 7.531783e-09 1.4998771e-08 -380.08865 0 Loop time of 1.72807 on 1 procs for 823 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 = -380.084047015 -380.088648115 -380.088648115 Force two-norm initial, final = 0.874269 1.51698e-11 Force max component initial, final = 0.762464 1.31078e-11 Final line search alpha, max atom move = 1 1.31078e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4938 | 1.4938 | 1.4938 | 0.0 | 86.44 Neigh | 0.056408 | 0.056408 | 0.056408 | 0.0 | 3.26 Comm | 0.047448 | 0.047448 | 0.047448 | 0.0 | 2.75 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.05 Other | | 0.1293 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 809918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809918 -380.25726 -380.25726 -155.48788 413.74557 66.698049 -946.90725 -380.25726 0 810000 -380.26142 -380.26142 -35.954844 -32.518548 -62.053714 -13.292271 -380.26142 0 810100 -380.26145 -380.26145 -2.1483264 -2.3748059 -2.3046914 -1.7654818 -380.26145 0 810200 -380.26145 -380.26145 0.87092047 0.86144669 -0.089012766 1.8403275 -380.26145 0 810300 -380.26145 -380.26145 -0.0062780291 -0.018809433 0.024100053 -0.024124708 -380.26145 0 810400 -380.26145 -380.26145 0.0013745943 0.0018261806 0.001469226 0.00082837613 -380.26145 0 810500 -380.26145 -380.26145 0.00018783342 0.00019959286 4.5947407e-05 0.00031796001 -380.26145 0 810600 -380.26145 -380.26145 1.0515113e-06 -2.8598612e-06 2.6542083e-06 3.3601869e-06 -380.26145 0 810700 -380.26145 -380.26145 1.6230887e-08 -1.9446972e-08 5.9856873e-08 8.282761e-09 -380.26145 0 810759 -380.26145 -380.26145 4.0912611e-09 4.9327666e-09 7.7396798e-09 -3.9866301e-10 -380.26145 0 Loop time of 1.67954 on 1 procs for 841 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 = -380.257256575 -380.261449172 -380.261449172 Force two-norm initial, final = 0.928818 1.0096e-11 Force max component initial, final = 0.827166 6.76036e-12 Final line search alpha, max atom move = 1 6.76036e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.456 | 1.456 | 1.456 | 0.0 | 86.69 Neigh | 0.070849 | 0.070849 | 0.070849 | 0.0 | 4.22 Comm | 0.048865 | 0.048865 | 0.048865 | 0.0 | 2.91 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 0.06 Other | | 0.1027 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 810759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810759 -380.41293 -380.41293 -215.29223 217.01008 104.38744 -967.27422 -380.41293 0 810800 -380.41602 -380.41602 -34.645069 -47.83152 -112.0187 55.915011 -380.41602 0 810900 -380.41623 -380.41623 -0.11294029 -0.46962866 1.7441395 -1.6133317 -380.41623 0 811000 -380.41624 -380.41624 -1.8121834 -1.518681 -0.28848722 -3.629382 -380.41624 0 811100 -380.41624 -380.41624 0.69371116 1.2629648 2.1467221 -1.3285535 -380.41624 0 811200 -380.41624 -380.41624 0.088297629 0.1351357 -0.025430396 0.15518758 -380.41624 0 811272 -380.41624 -380.41624 0.00037809288 -2.1562002e-05 0.0012637396 -0.00010789894 -380.41624 0 Loop time of 1.55801 on 1 procs for 513 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 = -380.412932103 -380.416237946 -380.416237946 Force two-norm initial, final = 0.889712 1.9649e-06 Force max component initial, final = 0.844851 1.10357e-06 Final line search alpha, max atom move = 1 1.10357e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.292 | 1.292 | 1.292 | 0.0 | 82.92 Neigh | 0.16136 | 0.16136 | 0.16136 | 0.0 | 10.36 Comm | 0.025885 | 0.025885 | 0.025885 | 0.0 | 1.66 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.04 Other | | 0.07806 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35990 ave 35990 max 35990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35990 Ave neighs/atom = 310.259 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 : 811272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811272 -380.54397 -380.54397 -298.12288 -131.56799 99.058851 -861.85949 -380.54397 0 811300 -380.54583 -380.54583 -45.786419 -45.306287 -33.42645 -58.62652 -380.54583 0 811400 -380.5461 -380.5461 1.3939235 4.2719593 -2.4645359 2.3743473 -380.5461 0 811500 -380.5461 -380.5461 -0.70537449 -3.2288702 0.48893524 0.62381146 -380.5461 0 811600 -380.5461 -380.5461 -0.31428959 0.34673896 -1.6935426 0.40393484 -380.5461 0 811700 -380.5461 -380.5461 -0.008742137 0.044260783 0.00077406208 -0.071261256 -380.5461 0 811800 -380.5461 -380.5461 -0.0027876087 -0.0046812151 0.010728729 -0.01441034 -380.5461 0 811829 -380.5461 -380.5461 -0.00039723124 0.00012942126 -0.00022442976 -0.0010966852 -380.5461 0 Loop time of 2.08127 on 1 procs for 557 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.543966095 -380.546104053 -380.546104053 Force two-norm initial, final = 0.779868 1.99435e-06 Force max component initial, final = 0.752672 9.5793e-07 Final line search alpha, max atom move = 1 9.5793e-07 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7955 | 1.7955 | 1.7955 | 0.0 | 86.27 Neigh | 0.1073 | 0.1073 | 0.1073 | 0.0 | 5.16 Comm | 0.033007 | 0.033007 | 0.033007 | 0.0 | 1.59 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.016238 | 0.016238 | 0.016238 | 0.0 | 0.78 Other | | 0.129 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36030 ave 36030 max 36030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36030 Ave neighs/atom = 310.603 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 : 811829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811829 -380.6459 -380.6459 -346.56335 -452.59957 105.44704 -692.53753 -380.6459 0 811900 -380.64709 -380.64709 -32.001859 -95.184398 2.5491858 -3.3703657 -380.64709 0 812000 -380.64715 -380.64715 2.4118019 7.125542 3.7339769 -3.6241133 -380.64715 0 812100 -380.64715 -380.64715 0.074141298 -0.33285451 -2.2613102 2.8165886 -380.64715 0 812200 -380.64716 -380.64716 3.27532 1.6006086 3.947018 4.2783335 -380.64716 0 812300 -380.64716 -380.64716 0.064973372 0.023375394 0.088352781 0.083191943 -380.64716 0 812400 -380.64716 -380.64716 0.0002531087 0.00042753745 -0.00067708932 0.001008878 -380.64716 0 812500 -380.64716 -380.64716 0.00012271273 1.628406e-05 -0.00044826968 0.00080012382 -380.64716 0 812586 -380.64716 -380.64716 3.2816325e-07 -6.4445759e-06 7.4509476e-06 -2.1881981e-08 -380.64716 0 Loop time of 1.80289 on 1 procs for 757 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 = -380.645901439 -380.647155598 -380.647155598 Force two-norm initial, final = 0.735737 8.99442e-09 Force max component initial, final = 0.604686 6.50284e-09 Final line search alpha, max atom move = 1 6.50284e-09 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5335 | 1.5335 | 1.5335 | 0.0 | 85.06 Neigh | 0.090916 | 0.090916 | 0.090916 | 0.0 | 5.04 Comm | 0.035033 | 0.035033 | 0.035033 | 0.0 | 1.94 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.016453 | 0.016453 | 0.016453 | 0.0 | 0.91 Other | | 0.1269 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36070 ave 36070 max 36070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36070 Ave neighs/atom = 310.948 Neighbor list builds = 122 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812586 -380.71753 -380.71753 -326.47841 -634.29228 160.54915 -505.6921 -380.71753 0 812600 -380.71804 -380.71804 -77.548402 58.194539 -61.398611 -229.44113 -380.71804 0 812700 -380.71823 -380.71823 -0.48230188 2.9150158 -5.6198569 1.2579355 -380.71823 0 812800 -380.71824 -380.71824 0.84638813 0.92861964 0.41431181 1.196233 -380.71824 0 812900 -380.71824 -380.71824 0.071649838 0.043109475 0.11641752 0.055422522 -380.71824 0 813000 -380.71824 -380.71824 -0.0049105986 -0.0048823832 -0.0030722247 -0.0067771879 -380.71824 0 813100 -380.71824 -380.71824 9.2488973e-06 8.2342082e-06 -2.6695517e-06 2.2182036e-05 -380.71824 0 813200 -380.71824 -380.71824 3.3513624e-08 -3.8307049e-08 -1.0235147e-08 1.4908307e-07 -380.71824 0 813257 -380.71824 -380.71824 -2.303579e-09 -1.9610727e-09 -4.9429357e-09 -6.7286413e-12 -380.71824 0 Loop time of 1.86848 on 1 procs for 671 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 = -380.717530325 -380.718235898 -380.718235898 Force two-norm initial, final = 0.725168 5.36801e-12 Force max component initial, final = 0.553703 4.31273e-12 Final line search alpha, max atom move = 1 4.31273e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6382 | 1.6382 | 1.6382 | 0.0 | 87.67 Neigh | 0.061492 | 0.061492 | 0.061492 | 0.0 | 3.29 Comm | 0.056242 | 0.056242 | 0.056242 | 0.0 | 3.01 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.04 Other | | 0.1116 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 813257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813257 -380.76012 -380.76012 -254.58116 -690.19084 245.49442 -319.04706 -380.76012 0 813300 -380.76049 -380.76049 -3.8512616 -7.6351475 -3.9690574 0.050420016 -380.76049 0 813400 -380.76052 -380.76052 -0.053717257 0.027473731 -0.63322831 0.44460281 -380.76052 0 813500 -380.76052 -380.76052 1.197472 1.910362 0.86881245 0.81324163 -380.76052 0 813600 -380.76052 -380.76052 0.12477002 0.076377353 0.03424416 0.26368854 -380.76052 0 813700 -380.76052 -380.76052 0.00075805169 0.0023748442 -0.006313391 0.0062127018 -380.76052 0 813798 -380.76052 -380.76052 5.6575424e-06 -2.7096947e-05 5.7384073e-05 -1.3314499e-05 -380.76052 0 Loop time of 1.23804 on 1 procs for 541 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 = -380.760124405 -380.760520564 -380.760520564 Force two-norm initial, final = 0.698562 5.81552e-08 Force max component initial, final = 0.602365 5.00567e-08 Final line search alpha, max atom move = 1 5.00567e-08 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0818 | 1.0818 | 1.0818 | 0.0 | 87.38 Neigh | 0.041604 | 0.041604 | 0.041604 | 0.0 | 3.36 Comm | 0.025199 | 0.025199 | 0.025199 | 0.0 | 2.04 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.05 Other | | 0.08873 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 813798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813798 -380.77583 -380.77583 -115.7583 -576.11071 349.04971 -120.2139 -380.77583 0 813800 -380.77598 -380.77598 -25.822196 -41.349451 -11.136962 -24.980176 -380.77598 0 813900 -380.77603 -380.77603 -0.083871448 -2.0172121 0.93178955 0.83380823 -380.77603 0 814000 -380.77603 -380.77603 -0.1167085 -0.070026666 -0.12878838 -0.15131044 -380.77603 0 814100 -380.77603 -380.77603 0.008683042 -0.058013066 -0.027366072 0.11142826 -380.77603 0 814139 -380.77603 -380.77603 -0.077074794 -0.068954508 -0.088321705 -0.07394817 -380.77603 0 Loop time of 0.832158 on 1 procs for 341 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 = -380.775825533 -380.776027876 -380.776027876 Force two-norm initial, final = 0.597363 0.000117249 Force max component initial, final = 0.50271 7.7037e-05 Final line search alpha, max atom move = 1 7.7037e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72445 | 0.72445 | 0.72445 | 0.0 | 87.06 Neigh | 0.024855 | 0.024855 | 0.024855 | 0.0 | 2.99 Comm | 0.020363 | 0.020363 | 0.020363 | 0.0 | 2.45 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.04 Other | | 0.06201 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 814139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814139 -380.76616 -380.76616 64.775395 -333.08125 453.40886 73.998573 -380.76616 0 814200 -380.76629 -380.76629 -10.819396 -9.7729468 -10.504246 -12.180993 -380.76629 0 814300 -380.76629 -380.76629 0.04009375 0.28342933 0.12472332 -0.2878714 -380.76629 0 814400 -380.76629 -380.76629 0.0115608 0.13132172 0.035007852 -0.13164718 -380.76629 0 814500 -380.76629 -380.76629 9.3788276e-05 -0.0038996462 -0.0033586034 0.0075396144 -380.76629 0 814600 -380.76629 -380.76629 -1.3965427e-06 -1.3743725e-06 -7.8511801e-07 -2.0301377e-06 -380.76629 0 814643 -380.76629 -380.76629 7.6344624e-08 2.0828393e-07 -5.2233123e-08 7.2983067e-08 -380.76629 0 Loop time of 0.973042 on 1 procs for 504 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 = -380.766158736 -380.766294852 -380.766294852 Force two-norm initial, final = 0.495315 1.98541e-10 Force max component initial, final = 0.395609 1.81794e-10 Final line search alpha, max atom move = 1 1.81794e-10 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87331 | 0.87331 | 0.87331 | 0.0 | 89.75 Neigh | 0.0091321 | 0.0091321 | 0.0091321 | 0.0 | 0.94 Comm | 0.021858 | 0.021858 | 0.021858 | 0.0 | 2.25 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.06 Other | | 0.06802 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 814643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814643 -380.733 -380.733 237.4222 -68.654034 532.4655 248.45514 -380.733 0 814700 -380.73322 -380.73322 5.9024886 15.706079 2.7458886 -0.74450228 -380.73322 0 814800 -380.73322 -380.73322 -0.29056654 -1.65683 0.081569155 0.70356125 -380.73322 0 814900 -380.73322 -380.73322 1.9728275 2.4311978 1.529503 1.9577817 -380.73322 0 815000 -380.73322 -380.73322 -1.6890092 -3.342042 -1.4220008 -0.3029848 -380.73322 0 815100 -380.73322 -380.73322 -0.002548403 -0.049855256 0.013589658 0.028620389 -380.73322 0 815200 -380.73322 -380.73322 3.0102167e-05 0.00037016277 0.00083220119 -0.0011120575 -380.73322 0 815300 -380.73322 -380.73322 6.7233471e-07 3.4630954e-07 5.9773031e-07 1.0729643e-06 -380.73322 0 815400 -380.73322 -380.73322 -4.3523048e-07 4.4778144e-08 -7.4487894e-07 -6.0559063e-07 -380.73322 0 815446 -380.73322 -380.73322 2.0425514e-09 4.8599192e-09 8.991718e-09 -7.723983e-09 -380.73322 0 Loop time of 1.61586 on 1 procs for 803 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 = -380.733002797 -380.733222167 -380.733222167 Force two-norm initial, final = 0.517269 1.15222e-11 Force max component initial, final = 0.464609 7.84488e-12 Final line search alpha, max atom move = 1 7.84488e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4445 | 1.4445 | 1.4445 | 0.0 | 89.40 Neigh | 0.029326 | 0.029326 | 0.029326 | 0.0 | 1.81 Comm | 0.035076 | 0.035076 | 0.035076 | 0.0 | 2.17 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.0010769 | 0.0010769 | 0.0010769 | 0.0 | 0.07 Other | | 0.1057 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 815446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815446 -380.68073 -380.68073 365.69542 121.27222 560.12651 415.68753 -380.68073 0 815500 -380.68124 -380.68124 -27.886362 -28.115479 -36.896673 -18.646934 -380.68124 0 815600 -380.68125 -380.68125 -0.71061311 -1.9791279 0.047825013 -0.20053642 -380.68125 0 815700 -380.68125 -380.68125 -0.28702705 -1.8646074 0.70757245 0.29595383 -380.68125 0 815800 -380.68125 -380.68125 -0.15805195 -0.17415956 -0.0887097 -0.2112866 -380.68125 0 815900 -380.68125 -380.68125 0.12877266 0.029569675 0.24560093 0.11114738 -380.68125 0 816000 -380.68125 -380.68125 0.021584526 -0.021600944 0.049601725 0.036752796 -380.68125 0 816100 -380.68125 -380.68125 0.1125897 0.13727457 0.07444415 0.12605038 -380.68125 0 816200 -380.68125 -380.68125 -0.041164365 -0.05739988 -0.068017429 0.0019242144 -380.68125 0 816300 -380.68125 -380.68125 0.00017391529 0.00055758452 1.0115547e-05 -4.5954185e-05 -380.68125 0 816344 -380.68125 -380.68125 2.4259427e-05 -3.664191e-05 7.4205737e-06 0.00010199962 -380.68125 0 Loop time of 2.54094 on 1 procs for 898 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 = -380.68072993 -380.681250572 -380.681250572 Force two-norm initial, final = 0.621224 9.96512e-08 Force max component initial, final = 0.488827 8.90284e-08 Final line search alpha, max atom move = 1 8.90284e-08 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2616 | 2.2616 | 2.2616 | 0.0 | 89.01 Neigh | 0.035261 | 0.035261 | 0.035261 | 0.0 | 1.39 Comm | 0.038992 | 0.038992 | 0.038992 | 0.0 | 1.53 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0011125 | 0.0011125 | 0.0011125 | 0.0 | 0.04 Other | | 0.2038 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 816344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816344 -380.61775 -380.61775 403.6492 129.59283 520.20888 561.14588 -380.61775 0 816400 -380.61882 -380.61882 -0.25369217 -11.703951 -13.882663 24.825537 -380.61882 0 816500 -380.61885 -380.61885 2.2820565 3.7994265 5.2427253 -2.1959824 -380.61885 0 816600 -380.61885 -380.61885 -0.56640099 -1.1598018 1.2281266 -1.7675278 -380.61885 0 816700 -380.61885 -380.61885 -0.7333968 2.1166742 -1.356658 -2.9602066 -380.61885 0 816800 -380.61885 -380.61885 -0.010701956 -0.031326354 0.017452975 -0.01823249 -380.61885 0 816900 -380.61885 -380.61885 -0.012288902 -0.013408828 -0.033946274 0.010488395 -380.61885 0 817000 -380.61885 -380.61885 -0.00074546439 -0.00011611354 -0.001679949 -0.0004403306 -380.61885 0 817100 -380.61885 -380.61885 -5.766553e-05 -0.00010716164 7.2761427e-06 -7.3111094e-05 -380.61885 0 817200 -380.61885 -380.61885 -4.0566917e-08 -1.9259989e-08 -4.0752228e-08 -6.1688533e-08 -380.61885 0 817281 -380.61885 -380.61885 -6.0302785e-10 1.0144641e-09 -2.5569723e-09 -2.6657538e-10 -380.61885 0 Loop time of 2.15363 on 1 procs for 937 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.617745086 -380.618853292 -380.618853292 Force two-norm initial, final = 0.685048 4.18133e-12 Force max component initial, final = 0.489842 2.23234e-12 Final line search alpha, max atom move = 1 2.23234e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8824 | 1.8824 | 1.8824 | 0.0 | 87.41 Neigh | 0.089237 | 0.089237 | 0.089237 | 0.0 | 4.14 Comm | 0.053735 | 0.053735 | 0.053735 | 0.0 | 2.50 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0011244 | 0.0011244 | 0.0011244 | 0.0 | 0.05 Other | | 0.1269 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 817281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817281 -380.55274 -380.55274 251.6079 -210.4967 411.79114 553.52926 -380.55274 0 817300 -380.55375 -380.55375 4.8731087 -21.055846 -14.003015 49.678187 -380.55375 0 817400 -380.55395 -380.55395 7.020079 4.0744152 6.015064 10.970758 -380.55395 0 817500 -380.55396 -380.55396 4.4020234 5.0191949 2.8144944 5.3723809 -380.55396 0 817600 -380.55396 -380.55396 0.80159911 -0.43818138 0.053556785 2.7894219 -380.55396 0 817700 -380.55396 -380.55396 0.021954291 -0.24266556 0.44383413 -0.1353057 -380.55396 0 817800 -380.55396 -380.55396 0.0031182497 -0.0078984121 0.001175507 0.016077654 -380.55396 0 817900 -380.55396 -380.55396 0.00019162654 0.00072319479 -0.00047273568 0.00032442051 -380.55396 0 818000 -380.55396 -380.55396 -4.5566366e-07 0.0013181431 -0.0013113614 -8.1486725e-06 -380.55396 0 818018 -380.55396 -380.55396 2.5693978e-07 2.9643314e-05 -0.00012940124 0.00010052875 -380.55396 0 Loop time of 2.79387 on 1 procs for 737 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 = -380.552739815 -380.55395669 -380.55395669 Force two-norm initial, final = 0.638341 1.46426e-07 Force max component initial, final = 0.483335 1.12995e-07 Final line search alpha, max atom move = 1 1.12995e-07 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.494 | 2.494 | 2.494 | 0.0 | 89.27 Neigh | 0.094065 | 0.094065 | 0.094065 | 0.0 | 3.37 Comm | 0.05987 | 0.05987 | 0.05987 | 0.0 | 2.14 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.03 Other | | 0.1449 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36042 ave 36042 max 36042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36042 Ave neighs/atom = 310.707 Neighbor list builds = 102 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818018 -380.49002 -380.49002 73.530662 -523.59328 293.84788 450.33739 -380.49002 0 818100 -380.49091 -380.49091 -0.10364556 0.50648818 3.9634899 -4.7809148 -380.49091 0 818200 -380.49092 -380.49092 -0.30192112 -1.6355831 -0.3697667 1.0995864 -380.49092 0 818300 -380.49092 -380.49092 0.11544176 0.43387271 0.079979581 -0.16752701 -380.49092 0 818400 -380.49092 -380.49092 -0.011182306 -0.028148357 0.0009249517 -0.0063235112 -380.49092 0 818500 -380.49092 -380.49092 4.4429811e-06 -1.3783779e-06 2.8818386e-05 -1.4111065e-05 -380.49092 0 818600 -380.49092 -380.49092 -2.9470644e-08 -6.4400885e-06 8.9234435e-06 -2.571767e-06 -380.49092 0 818700 -380.49092 -380.49092 -3.8892466e-08 -5.8305613e-08 6.5920285e-08 -1.2429207e-07 -380.49092 0 818769 -380.49092 -380.49092 6.7347427e-09 1.357364e-08 9.2236706e-09 -2.5930829e-09 -380.49092 0 Loop time of 1.55082 on 1 procs for 751 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 = -380.490024523 -380.490922105 -380.490922105 Force two-norm initial, final = 0.660458 1.46161e-11 Force max component initial, final = 0.457285 1.18601e-11 Final line search alpha, max atom move = 1 1.18601e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3944 | 1.3944 | 1.3944 | 0.0 | 89.91 Neigh | 0.037593 | 0.037593 | 0.037593 | 0.0 | 2.42 Comm | 0.030463 | 0.030463 | 0.030463 | 0.0 | 1.96 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.05 Other | | 0.08734 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36022 ave 36022 max 36022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36022 Ave neighs/atom = 310.534 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 : 818769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818769 -380.4374 -380.4374 19.415146 -489.21488 193.36218 354.09815 -380.4374 0 818800 -380.43789 -380.43789 -24.398612 -17.469552 19.695862 -75.422147 -380.43789 0 818900 -380.43797 -380.43797 2.1880953 3.4735487 2.0526604 1.0380767 -380.43797 0 819000 -380.43798 -380.43798 1.7731746 2.8381224 0.93014888 1.5512525 -380.43798 0 819100 -380.43798 -380.43798 1.9069514 1.7510205 2.0260455 1.9437883 -380.43798 0 819200 -380.43798 -380.43798 -0.43174724 -0.61183179 -0.24980068 -0.43360926 -380.43798 0 819300 -380.43798 -380.43798 -0.037887802 -0.019857746 -0.030717205 -0.063088456 -380.43798 0 819400 -380.43798 -380.43798 -0.004836463 -0.0070702701 -0.0044433131 -0.0029958059 -380.43798 0 819486 -380.43798 -380.43798 -8.9597587e-07 -8.0072511e-05 8.011556e-05 -2.7309761e-06 -380.43798 0 Loop time of 1.36525 on 1 procs for 717 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 = -380.437400883 -380.437976854 -380.437976854 Force two-norm initial, final = 0.557185 1.36082e-07 Force max component initial, final = 0.427297 6.99706e-08 Final line search alpha, max atom move = 1 6.99706e-08 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1991 | 1.1991 | 1.1991 | 0.0 | 87.83 Neigh | 0.046638 | 0.046638 | 0.046638 | 0.0 | 3.42 Comm | 0.030903 | 0.030903 | 0.030903 | 0.0 | 2.26 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.06 Other | | 0.08767 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35986 ave 35986 max 35986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35986 Ave neighs/atom = 310.224 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 : 819486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819486 -380.40471 -380.40471 8.932358 -289.94108 88.462073 228.27608 -380.40471 0 819500 -380.40488 -380.40488 2.1054005 14.170814 10.136352 -17.990964 -380.40488 0 819600 -380.40494 -380.40494 0.52720813 -1.7865521 0.63975763 2.7284189 -380.40494 0 819700 -380.40494 -380.40494 0.19699913 0.33014349 0.50798672 -0.24713284 -380.40494 0 819800 -380.40494 -380.40494 -0.035012051 -0.12750675 -0.031791677 0.054262277 -380.40494 0 819900 -380.40494 -380.40494 7.3080952e-06 5.5415714e-06 9.3820954e-06 7.0006188e-06 -380.40494 0 820000 -380.40494 -380.40494 3.1701699e-08 5.9071381e-07 -9.2836229e-07 4.3275358e-07 -380.40494 0 820100 -380.40494 -380.40494 -6.4121811e-10 -2.5055159e-09 -1.7067326e-10 7.5253481e-10 -380.40494 0 820107 -380.40494 -380.40494 -1.5381025e-08 -1.4256779e-08 -2.4894817e-08 -6.9914805e-09 -380.40494 0 Loop time of 1.33784 on 1 procs for 621 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 = -380.404708666 -380.404937439 -380.404937439 Force two-norm initial, final = 0.333408 2.60751e-11 Force max component initial, final = 0.253258 2.17448e-11 Final line search alpha, max atom move = 1 2.17448e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1563 | 1.1563 | 1.1563 | 0.0 | 86.43 Neigh | 0.037447 | 0.037447 | 0.037447 | 0.0 | 2.80 Comm | 0.037664 | 0.037664 | 0.037664 | 0.0 | 2.82 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.05 Other | | 0.1056 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 820107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820107 -380.39794 -380.39794 -6.3312656 -48.716716 -26.005869 55.728789 -380.39794 0 820200 -380.39797 -380.39797 3.2087936 3.4138293 3.4363034 2.7762482 -380.39797 0 820300 -380.39798 -380.39798 0.75716811 -0.15042995 -0.12174765 2.5436819 -380.39798 0 820400 -380.39798 -380.39798 0.30594325 0.22446917 0.2586098 0.43475079 -380.39798 0 820500 -380.39798 -380.39798 -0.028033843 -0.044497873 -0.0134526 -0.026151055 -380.39798 0 820600 -380.39798 -380.39798 0.011868534 -0.0098501445 0.013366234 0.032089511 -380.39798 0 820687 -380.39798 -380.39798 0.0015818988 0.0017328095 0.0041359657 -0.0011230787 -380.39798 0 Loop time of 1.69879 on 1 procs for 580 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 = -380.397942998 -380.397975801 -380.397975801 Force two-norm initial, final = 0.0699031 4.13119e-06 Force max component initial, final = 0.0486796 3.61286e-06 Final line search alpha, max atom move = 1 3.61286e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5278 | 1.5278 | 1.5278 | 0.0 | 89.94 Neigh | 0.016459 | 0.016459 | 0.016459 | 0.0 | 0.97 Comm | 0.039937 | 0.039937 | 0.039937 | 0.0 | 2.35 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.04 Other | | 0.1138 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 820687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820687 -380.41733 -380.41733 -36.994616 185.32434 -142.5814 -153.72679 -380.41733 0 820700 -380.41747 -380.41747 9.6709631 20.618547 28.442313 -20.047971 -380.41747 0 820800 -380.41751 -380.41751 -0.17910189 0.14610378 0.30965222 -0.99306166 -380.41751 0 820900 -380.41751 -380.41751 1.0520743 0.69416211 1.4358791 1.0261816 -380.41751 0 821000 -380.41751 -380.41751 -0.0062515389 0.0013286056 -0.014624427 -0.0054587955 -380.41751 0 821100 -380.41751 -380.41751 -0.00011333623 -0.0001984776 0.00011927897 -0.00026081007 -380.41751 0 821200 -380.41751 -380.41751 -7.2893619e-06 -1.0967654e-05 -9.8379636e-06 -1.0624679e-06 -380.41751 0 821288 -380.41751 -380.41751 -1.6297365e-09 -6.7830971e-10 -2.3064407e-09 -1.904459e-09 -380.41751 0 Loop time of 1.8441 on 1 procs for 601 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 = -380.417329221 -380.417509106 -380.417509106 Force two-norm initial, final = 0.24743 2.09939e-11 Force max component initial, final = 0.161882 4.44556e-12 Final line search alpha, max atom move = 1 4.44556e-12 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6441 | 1.6441 | 1.6441 | 0.0 | 89.15 Neigh | 0.03969 | 0.03969 | 0.03969 | 0.0 | 2.15 Comm | 0.026536 | 0.026536 | 0.026536 | 0.0 | 1.44 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.04 Other | | 0.1329 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 821288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821288 -380.45784 -380.45784 -89.714018 361.23188 -255.87867 -374.49526 -380.45784 0 821300 -380.45834 -380.45834 -5.2830411 78.960879 -68.68411 -26.125892 -380.45834 0 821400 -380.45849 -380.45849 -7.3414099 -1.7948078 -10.761967 -9.467455 -380.45849 0 821500 -380.45849 -380.45849 -0.30774784 0.2788718 0.97623929 -2.1783546 -380.45849 0 821600 -380.45849 -380.45849 0.023474684 0.055047327 0.037822799 -0.022446074 -380.45849 0 821700 -380.45849 -380.45849 0.0055061334 0.0083561765 -0.0027652933 0.010927517 -380.45849 0 821800 -380.45849 -380.45849 -0.0002081677 -0.0002930172 -0.00016893283 -0.00016255305 -380.45849 0 821812 -380.45849 -380.45849 -0.00031232188 -0.00043562064 -0.00026165811 -0.00023968688 -380.45849 0 Loop time of 1.30643 on 1 procs for 524 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 = -380.45784452 -380.458488878 -380.458488878 Force two-norm initial, final = 0.511319 4.92753e-07 Force max component initial, final = 0.327109 3.80368e-07 Final line search alpha, max atom move = 1 3.80368e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.119 | 1.119 | 1.119 | 0.0 | 85.65 Neigh | 0.069278 | 0.069278 | 0.069278 | 0.0 | 5.30 Comm | 0.024146 | 0.024146 | 0.024146 | 0.0 | 1.85 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.04 Other | | 0.09332 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 821812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821812 -380.51183 -380.51183 -207.48909 333.7657 -373.55411 -582.67886 -380.51183 0 821900 -380.51306 -380.51306 22.69566 15.666583 9.3171276 43.103268 -380.51306 0 822000 -380.51307 -380.51307 -1.6301082 -6.882323 -1.0684939 3.0604923 -380.51307 0 822100 -380.51307 -380.51307 -0.016690144 -0.0057630162 -0.0076598659 -0.036647549 -380.51307 0 822200 -380.51307 -380.51307 -0.00010831284 -8.0261711e-05 -0.00013066795 -0.00011400885 -380.51307 0 822300 -380.51307 -380.51307 -1.5501599e-07 -7.7678402e-07 -3.3008535e-06 3.6125895e-06 -380.51307 0 822400 -380.51307 -380.51307 -1.165649e-09 -6.9227529e-09 -5.5630552e-10 3.9821115e-09 -380.51307 0 822431 -380.51307 -380.51307 1.0534507e-08 2.617097e-09 3.7813404e-09 2.5205082e-08 -380.51307 0 Loop time of 1.28889 on 1 procs for 619 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 = -380.511834905 -380.51307359 -380.51307359 Force two-norm initial, final = 0.678685 2.35681e-11 Force max component initial, final = 0.508902 2.20163e-11 Final line search alpha, max atom move = 1 2.20163e-11 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0925 | 1.0925 | 1.0925 | 0.0 | 84.76 Neigh | 0.054174 | 0.054174 | 0.054174 | 0.0 | 4.20 Comm | 0.027901 | 0.027901 | 0.027901 | 0.0 | 2.16 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.05 Other | | 0.1135 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 822431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822431 -380.57365 -380.57365 -411.26219 14.220507 -506.88093 -741.12616 -380.57365 0 822500 -380.57524 -380.57524 -39.254637 -36.463259 -59.5072 -21.793451 -380.57524 0 822600 -380.57535 -380.57535 2.302961 1.6256698 4.5323688 0.75084446 -380.57535 0 822700 -380.57535 -380.57535 -0.63183052 -0.90652364 -1.8580587 0.86909082 -380.57535 0 822800 -380.57535 -380.57535 0.043546192 -0.084955135 -0.086273652 0.30186736 -380.57535 0 822900 -380.57535 -380.57535 0.47195258 0.73633412 0.39676831 0.28275532 -380.57535 0 823000 -380.57535 -380.57535 -0.0027572215 0.0071171513 -0.012251451 -0.0031373652 -380.57535 0 823100 -380.57535 -380.57535 -0.0065204552 0.002112612 -0.0086726596 -0.013001318 -380.57535 0 823106 -380.57535 -380.57535 -0.01962259 -0.031717604 -0.0044606829 -0.022689483 -380.57535 0 Loop time of 1.50455 on 1 procs for 675 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 = -380.57365192 -380.575349688 -380.575349688 Force two-norm initial, final = 0.794496 3.45446e-05 Force max component initial, final = 0.647177 2.76851e-05 Final line search alpha, max atom move = 1 2.76851e-05 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2924 | 1.2924 | 1.2924 | 0.0 | 85.90 Neigh | 0.089635 | 0.089635 | 0.089635 | 0.0 | 5.96 Comm | 0.032492 | 0.032492 | 0.032492 | 0.0 | 2.16 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.05 Other | | 0.08908 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 Neighbor list builds = 124 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823106 -380.63691 -380.63691 -459.56287 -107.00379 -604.27404 -667.41077 -380.63691 0 823200 -380.63806 -380.63806 -4.6623036 -4.8612954 -2.8202565 -6.3053589 -380.63806 0 823300 -380.63807 -380.63807 -2.5427471 -1.8059293 -4.2880836 -1.5342285 -380.63807 0 823400 -380.63807 -380.63807 -0.24197865 -0.097246424 -0.42850556 -0.20018398 -380.63807 0 823500 -380.63807 -380.63807 0.00022745178 0.0041504924 0.001510661 -0.004978798 -380.63807 0 823600 -380.63807 -380.63807 4.7145539e-07 6.8436131e-07 -9.3872473e-07 1.6687296e-06 -380.63807 0 823700 -380.63807 -380.63807 -6.8134648e-09 -4.6125049e-09 -3.0328564e-09 -1.2795033e-08 -380.63807 0 823800 -380.63807 -380.63807 4.7584851e-09 9.3654619e-09 3.8470576e-09 1.0629357e-09 -380.63807 0 823806 -380.63807 -380.63807 -9.9027003e-09 -3.1417588e-09 -1.0533081e-08 -1.6033261e-08 -380.63807 0 Loop time of 1.75824 on 1 procs for 700 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 = -380.636912202 -380.638072196 -380.638072196 Force two-norm initial, final = 0.798795 1.70548e-11 Force max component initial, final = 0.582638 1.39953e-11 Final line search alpha, max atom move = 1 1.39953e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.49 | 1.49 | 1.49 | 0.0 | 84.74 Neigh | 0.11314 | 0.11314 | 0.11314 | 0.0 | 6.44 Comm | 0.059192 | 0.059192 | 0.059192 | 0.0 | 3.37 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.04 Other | | 0.09504 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823806 -380.68785 -380.68785 -335.90877 63.354274 -630.63866 -440.44192 -380.68785 0 823900 -380.68832 -380.68832 4.9242917 2.696956 13.039398 -0.96347854 -380.68832 0 824000 -380.68833 -380.68833 -1.6458307 -2.7179265 1.5781893 -3.7977549 -380.68833 0 824100 -380.68833 -380.68833 0.5753433 0.19947181 -0.11571246 1.6422706 -380.68833 0 824200 -380.68833 -380.68833 -0.10586495 -0.11838096 -0.052862045 -0.14635183 -380.68833 0 824300 -380.68833 -380.68833 -0.0008986667 -0.00085379248 -0.00065372118 -0.0011884864 -380.68833 0 824400 -380.68833 -380.68833 -7.1632461e-05 8.58637e-05 -0.00015817547 -0.00014258562 -380.68833 0 824500 -380.68833 -380.68833 -7.9189215e-06 1.7723365e-05 -8.8012581e-06 -3.2678871e-05 -380.68833 0 824600 -380.68833 -380.68833 9.3351833e-10 -2.1596243e-08 8.1192013e-09 1.6277596e-08 -380.68833 0 824700 -380.68833 -380.68833 7.9298556e-10 4.3371785e-09 -1.3687794e-09 -5.8944245e-10 -380.68833 0 824717 -380.68833 -380.68833 -5.6341651e-09 -1.0678477e-08 -6.1531961e-10 -5.6086991e-09 -380.68833 0 Loop time of 1.78042 on 1 procs for 911 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 = -380.687851013 -380.688332187 -380.688332187 Force two-norm initial, final = 0.676357 1.20962e-11 Force max component initial, final = 0.550376 9.31551e-12 Final line search alpha, max atom move = 1 9.31551e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5486 | 1.5486 | 1.5486 | 0.0 | 86.98 Neigh | 0.055779 | 0.055779 | 0.055779 | 0.0 | 3.13 Comm | 0.038884 | 0.038884 | 0.038884 | 0.0 | 2.18 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.05 Other | | 0.136 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 78 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824717 -380.71547 -380.71547 -166.62446 308.12087 -594.65462 -213.33963 -380.71547 0 824800 -380.71571 -380.71571 11.691006 11.047467 19.835046 4.1905043 -380.71571 0 824900 -380.71571 -380.71571 -1.5286891 -2.8134581 -0.47477591 -1.2978334 -380.71571 0 825000 -380.71571 -380.71571 0.28262037 0.23145968 0.036371262 0.58003016 -380.71571 0 825100 -380.71571 -380.71571 -0.02877703 0.093635106 -0.16559182 -0.014374374 -380.71571 0 825200 -380.71571 -380.71571 0.0055556276 -0.022458608 0.0169835 0.022141991 -380.71571 0 825300 -380.71571 -380.71571 -2.7905854e-07 -0.00010788879 0.00019081987 -8.3768258e-05 -380.71571 0 825400 -380.71571 -380.71571 -6.7583027e-07 -1.7301456e-06 -5.8313487e-07 2.8578963e-07 -380.71571 0 825500 -380.71571 -380.71571 9.0126582e-09 -1.2983925e-08 7.3806166e-09 3.2641283e-08 -380.71571 0 825600 -380.71571 -380.71571 2.6233896e-08 -1.1900799e-08 5.8042298e-08 3.256019e-08 -380.71571 0 825652 -380.71571 -380.71571 4.2138488e-09 4.6195961e-09 4.7523972e-09 3.2695532e-09 -380.71571 0 Loop time of 2.13919 on 1 procs for 935 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 = -380.715471749 -380.715711624 -380.715711624 Force two-norm initial, final = 0.613981 9.59199e-12 Force max component initial, final = 0.518864 4.14784e-12 Final line search alpha, max atom move = 1 4.14784e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9333 | 1.9333 | 1.9333 | 0.0 | 90.38 Neigh | 0.018829 | 0.018829 | 0.018829 | 0.0 | 0.88 Comm | 0.037928 | 0.037928 | 0.037928 | 0.0 | 1.77 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0011592 | 0.0011592 | 0.0011592 | 0.0 | 0.05 Other | | 0.1477 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 825652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825652 -380.71465 -380.71465 14.262563 546.27636 -514.92159 11.432919 -380.71465 0 825700 -380.71486 -380.71486 0.23662936 0.057735061 -0.067248723 0.71940174 -380.71486 0 825800 -380.71486 -380.71486 0.14955685 0.11453723 0.54215038 -0.20801706 -380.71486 0 825900 -380.71486 -380.71486 0.037021149 -0.11456464 0.16117402 0.064454068 -380.71486 0 826000 -380.71486 -380.71486 0.10283535 0.028833242 0.11692526 0.16274755 -380.71486 0 826100 -380.71486 -380.71486 0.0002304077 -0.0025566948 0.0045420842 -0.0012941662 -380.71486 0 826200 -380.71486 -380.71486 0.0001764227 0.00032556975 0.00016211113 4.1587206e-05 -380.71486 0 826300 -380.71486 -380.71486 8.1996656e-08 4.3963187e-07 7.2357844e-07 -9.1722034e-07 -380.71486 0 826400 -380.71486 -380.71486 2.5371407e-08 6.7355315e-08 -4.5785635e-08 5.454454e-08 -380.71486 0 826464 -380.71486 -380.71486 -1.1549668e-08 -1.8904761e-08 -7.3610308e-09 -8.3832111e-09 -380.71486 0 Loop time of 2.3305 on 1 procs for 812 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 = -380.714645697 -380.714859973 -380.714859973 Force two-norm initial, final = 0.655178 2.5193e-11 Force max component initial, final = 0.476602 1.64869e-11 Final line search alpha, max atom move = 1 1.64869e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0862 | 2.0862 | 2.0862 | 0.0 | 89.52 Neigh | 0.0081577 | 0.0081577 | 0.0081577 | 0.0 | 0.35 Comm | 0.077492 | 0.077492 | 0.077492 | 0.0 | 3.33 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.04 Other | | 0.1575 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826464 -380.68334 -380.68334 170.70103 701.04316 -416.54978 227.6097 -380.68334 0 826500 -380.68364 -380.68364 -16.686647 -16.414282 -15.151835 -18.493823 -380.68364 0 826600 -380.68366 -380.68366 -0.27043704 -0.37692859 -1.0941327 0.65975016 -380.68366 0 826700 -380.68366 -380.68366 0.59344165 0.38095517 0.63913467 0.76023512 -380.68366 0 826800 -380.68366 -380.68366 -0.070483631 -0.05983729 0.10559879 -0.25721239 -380.68366 0 826900 -380.68366 -380.68366 -0.00033475009 -0.0012283043 0.00092801424 -0.00070396018 -380.68366 0 826911 -380.68366 -380.68366 0.0090749046 0.015246124 -0.00093659084 0.01291518 -380.68366 0 Loop time of 0.825816 on 1 procs for 447 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 = -380.683342234 -380.683664855 -380.683664855 Force two-norm initial, final = 0.739256 1.74941e-05 Force max component initial, final = 0.611635 1.3297e-05 Final line search alpha, max atom move = 1 1.3297e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71873 | 0.71873 | 0.71873 | 0.0 | 87.03 Neigh | 0.03292 | 0.03292 | 0.03292 | 0.0 | 3.99 Comm | 0.019348 | 0.019348 | 0.019348 | 0.0 | 2.34 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.05 Other | | 0.05427 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 826911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826911 -380.62104 -380.62104 262.61226 706.23671 -322.01687 403.61694 -380.62104 0 827000 -380.62154 -380.62154 4.350347 2.0716407 5.391647 5.5877533 -380.62154 0 827100 -380.62154 -380.62154 -0.23025054 0.62597994 -0.67458049 -0.64215108 -380.62154 0 827200 -380.62154 -380.62154 0.00043705282 0.0091461433 0.016354111 -0.024189096 -380.62154 0 827300 -380.62154 -380.62154 -0.0025447748 -0.00047385205 -0.014402972 0.0072424994 -380.62154 0 827400 -380.62154 -380.62154 2.9195608e-05 2.4803482e-05 9.1773495e-06 5.3605993e-05 -380.62154 0 827500 -380.62154 -380.62154 -1.5124382e-07 4.4875795e-07 -3.7533442e-07 -5.2715499e-07 -380.62154 0 827600 -380.62154 -380.62154 1.6274587e-08 1.0868918e-08 4.9695955e-08 -1.1741111e-08 -380.62154 0 827700 -380.62154 -380.62154 -7.08775e-09 4.9678084e-09 3.0053933e-09 -2.9236452e-08 -380.62154 0 827703 -380.62154 -380.62154 -1.009322e-08 -1.0043303e-08 -9.5158531e-09 -1.0720503e-08 -380.62154 0 Loop time of 1.46046 on 1 procs for 792 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 = -380.621037048 -380.62154422 -380.62154422 Force two-norm initial, final = 0.765168 1.68636e-11 Force max component initial, final = 0.616233 9.35477e-12 Final line search alpha, max atom move = 1 9.35477e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2902 | 1.2902 | 1.2902 | 0.0 | 88.34 Neigh | 0.039212 | 0.039212 | 0.039212 | 0.0 | 2.68 Comm | 0.032738 | 0.032738 | 0.032738 | 0.0 | 2.24 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.06 Other | | 0.09722 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 827703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827703 -380.5284 -380.5284 281.4635 573.43238 -246.41674 517.37488 -380.5284 0 827800 -380.52913 -380.52913 -18.796816 -27.361648 -15.451648 -13.577152 -380.52913 0 827900 -380.52914 -380.52914 -1.2001709 0.21162357 -2.6683216 -1.1438146 -380.52914 0 828000 -380.52914 -380.52914 -0.042122043 -0.12899539 -0.16580618 0.16843544 -380.52914 0 828100 -380.52914 -380.52914 0.0017501328 -0.0030172576 0.001173402 0.0070942541 -380.52914 0 828200 -380.52914 -380.52914 0.0024907324 0.0015381235 0.003817956 0.0021161177 -380.52914 0 828300 -380.52914 -380.52914 2.0461881e-06 4.657069e-06 2.292795e-06 -8.1129975e-07 -380.52914 0 828400 -380.52914 -380.52914 1.0783335e-07 3.7771318e-07 6.377836e-08 -1.179915e-07 -380.52914 0 828456 -380.52914 -380.52914 9.6942455e-08 1.8927352e-07 -1.0425267e-08 1.1197912e-07 -380.52914 0 Loop time of 1.41768 on 1 procs for 753 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 = -380.528399361 -380.529141314 -380.529141314 Force two-norm initial, final = 0.711579 1.92818e-10 Force max component initial, final = 0.500439 1.6516e-10 Final line search alpha, max atom move = 1 1.6516e-10 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2282 | 1.2282 | 1.2282 | 0.0 | 86.63 Neigh | 0.040381 | 0.040381 | 0.040381 | 0.0 | 2.85 Comm | 0.030513 | 0.030513 | 0.030513 | 0.0 | 2.15 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.05 Other | | 0.1177 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 828456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828456 -380.40782 -380.40782 232.74267 320.67634 -205.7332 583.28487 -380.40782 0 828500 -380.40885 -380.40885 17.468198 128.3338 11.828987 -87.758198 -380.40885 0 828600 -380.40893 -380.40893 5.2408481 4.9989205 6.0187954 4.7048284 -380.40893 0 828700 -380.40893 -380.40893 0.23329287 0.3452394 0.53169397 -0.17705475 -380.40893 0 828800 -380.40893 -380.40893 -0.86633949 -0.94161523 -1.3538012 -0.30360201 -380.40893 0 828900 -380.40893 -380.40893 0.18966507 0.25993267 0.079341086 0.22972147 -380.40893 0 829000 -380.40893 -380.40893 -0.01950955 -0.0083118438 0.04714444 -0.097361244 -380.40893 0 829100 -380.40893 -380.40893 0.01448955 0.011227798 0.011963664 0.020277189 -380.40893 0 829200 -380.40893 -380.40893 -0.00049844197 -0.00050016313 -0.00048026758 -0.00051489521 -380.40893 0 829300 -380.40893 -380.40893 -8.1578588e-07 -7.8500403e-07 -6.1493887e-07 -1.0474148e-06 -380.40893 0 829400 -380.40893 -380.40893 -1.3758615e-07 -1.547545e-07 -1.2111014e-07 -1.3689382e-07 -380.40893 0 829438 -380.40893 -380.40893 1.8384965e-09 8.7198839e-10 8.9288488e-10 3.7506162e-09 -380.40893 0 Loop time of 1.85528 on 1 procs for 982 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 = -380.407818977 -380.408928064 -380.408928064 Force two-norm initial, final = 0.616679 5.07533e-12 Force max component initial, final = 0.509134 3.27354e-12 Final line search alpha, max atom move = 1 3.27354e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6397 | 1.6397 | 1.6397 | 0.0 | 88.38 Neigh | 0.041334 | 0.041334 | 0.041334 | 0.0 | 2.23 Comm | 0.039099 | 0.039099 | 0.039099 | 0.0 | 2.11 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.00106 | 0.00106 | 0.00106 | 0.0 | 0.06 Other | | 0.1339 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5914 ave 5914 max 5914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829438 -380.26301 -380.26301 125.05048 -46.580449 -204.2661 625.99799 -380.26301 0 829500 -380.26471 -380.26471 -4.2052755 -17.606002 -1.9889076 6.9790827 -380.26471 0 829600 -380.26474 -380.26474 -1.8289224 -1.9782043 1.1023586 -4.6109216 -380.26474 0 829700 -380.26474 -380.26474 -0.48817069 -0.65252043 -0.32271515 -0.48927648 -380.26474 0 829800 -380.26474 -380.26474 0.098204666 0.022630464 -0.034683209 0.30666674 -380.26474 0 829900 -380.26474 -380.26474 8.5767477e-05 -0.0014207534 0.00026088901 0.0014171668 -380.26474 0 830000 -380.26474 -380.26474 0.00049096401 -0.00043808687 -0.00042558556 0.0023365644 -380.26474 0 830100 -380.26474 -380.26474 6.7167898e-05 7.7474115e-05 3.1492824e-05 9.2536756e-05 -380.26474 0 830200 -380.26474 -380.26474 -9.272244e-09 -1.1855966e-07 6.1155136e-08 2.9587796e-08 -380.26474 0 830300 -380.26474 -380.26474 -4.9105247e-09 -5.3344495e-09 -6.1567251e-09 -3.2403996e-09 -380.26474 0 830345 -380.26474 -380.26474 4.7807218e-09 1.0115073e-08 5.0730948e-09 -8.4600203e-10 -380.26474 0 Loop time of 1.89027 on 1 procs for 907 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 = -380.26301172 -380.264739756 -380.264739756 Force two-norm initial, final = 0.590967 1.01535e-11 Force max component initial, final = 0.546516 8.83293e-12 Final line search alpha, max atom move = 1 8.83293e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7046 | 1.7046 | 1.7046 | 0.0 | 90.18 Neigh | 0.041601 | 0.041601 | 0.041601 | 0.0 | 2.20 Comm | 0.036977 | 0.036977 | 0.036977 | 0.0 | 1.96 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.0010314 | 0.0010314 | 0.0010314 | 0.0 | 0.05 Other | | 0.1058 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 53 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830345 -380.09942 -380.09942 42.979381 -359.93988 -184.40971 673.28773 -380.09942 0 830400 -380.10217 -380.10217 -111.39122 -114.39354 -75.811387 -143.96873 -380.10217 0 830500 -380.10225 -380.10225 0.15074919 -0.12952521 0.3266513 0.25512148 -380.10225 0 830600 -380.10225 -380.10225 0.073781275 0.010479749 0.14828385 0.062580229 -380.10225 0 830700 -380.10225 -380.10225 0.0046300443 0.0044540833 0.0048479856 0.0045880641 -380.10225 0 830800 -380.10225 -380.10225 1.787193e-05 1.8637586e-05 1.8715191e-05 1.6263014e-05 -380.10225 0 830900 -380.10225 -380.10225 1.2906757e-07 2.1375555e-07 3.0847517e-08 1.4259964e-07 -380.10225 0 830962 -380.10225 -380.10225 -1.6620365e-09 -2.1408862e-09 -1.5537485e-09 -1.2914747e-09 -380.10225 0 Loop time of 1.80484 on 1 procs for 617 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 = -380.099424802 -380.102253274 -380.102253274 Force two-norm initial, final = 0.705311 3.08001e-12 Force max component initial, final = 0.587887 1.8702e-12 Final line search alpha, max atom move = 1 1.8702e-12 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5099 | 1.5099 | 1.5099 | 0.0 | 83.66 Neigh | 0.092585 | 0.092585 | 0.092585 | 0.0 | 5.13 Comm | 0.073246 | 0.073246 | 0.073246 | 0.0 | 4.06 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.04 Other | | 0.1283 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 830962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830962 -379.92611 -379.92611 48.322278 -465.29342 -104.28173 714.54198 -379.92611 0 831000 -379.92994 -379.92994 -1.2175305 68.779654 -0.17287899 -72.259367 -379.92994 0 831100 -379.93034 -379.93034 -20.897552 -15.111018 -40.324793 -7.2568438 -379.93034 0 831200 -379.93035 -379.93035 -1.8962631 -7.0901192 3.2769638 -1.8756339 -379.93035 0 831300 -379.93036 -379.93036 1.1519602 2.2365938 3.293647 -2.07436 -379.93036 0 831400 -379.93036 -379.93036 -1.0415051 0.010029919 -0.69394889 -2.4405964 -379.93036 0 831500 -379.93036 -379.93036 -0.0058878603 -0.028256962 0.0044587156 0.0061346653 -379.93036 0 831600 -379.93036 -379.93036 0.00020942583 0.00048703083 0.0012017875 -0.0010605408 -379.93036 0 831632 -379.93036 -379.93036 2.6839649e-05 3.718055e-05 2.90323e-05 1.4306097e-05 -379.93036 0 Loop time of 1.32798 on 1 procs for 670 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 = -379.926105516 -379.930358473 -379.930358473 Force two-norm initial, final = 0.776064 6.69991e-08 Force max component initial, final = 0.624002 3.24907e-08 Final line search alpha, max atom move = 1 3.24907e-08 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1093 | 1.1093 | 1.1093 | 0.0 | 83.53 Neigh | 0.099774 | 0.099774 | 0.099774 | 0.0 | 7.51 Comm | 0.033467 | 0.033467 | 0.033467 | 0.0 | 2.52 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.06 Other | | 0.08456 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 Neighbor list builds = 132 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831632 -379.75466 -379.75466 103.81183 -402.326 -8.7912889 722.5528 -379.75466 0 831700 -379.7599 -379.7599 -85.489241 -59.966542 -86.764631 -109.73655 -379.7599 0 831800 -379.76006 -379.76006 1.8124796 0.2808234 11.360333 -6.2037177 -379.76006 0 831900 -379.76007 -379.76007 3.1560345 4.9534957 3.1406288 1.3739791 -379.76007 0 832000 -379.76007 -379.76007 -0.022637412 -0.043682548 -0.04736292 0.023133231 -379.76007 0 832100 -379.76007 -379.76007 -0.00067197574 -0.0065803891 0.0019464427 0.0026180192 -379.76007 0 832200 -379.76007 -379.76007 -7.7470896e-06 0.00089216792 -0.00047460307 -0.00044080611 -379.76007 0 832300 -379.76007 -379.76007 2.2767033e-06 1.4432073e-06 1.6165764e-06 3.7703261e-06 -379.76007 0 832400 -379.76007 -379.76007 -1.273503e-07 -3.2668373e-07 6.9281304e-08 -1.2464849e-07 -379.76007 0 832500 -379.76007 -379.76007 -2.5822386e-10 5.3876955e-09 -6.9704402e-10 -5.465323e-09 -379.76007 0 832547 -379.76007 -379.76007 4.3873397e-09 4.3553641e-09 5.09984e-09 3.7068151e-09 -379.76007 0 Loop time of 2.1519 on 1 procs for 915 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 = -379.754656081 -379.760074063 -379.760074063 Force two-norm initial, final = 0.755508 7.22596e-12 Force max component initial, final = 0.631153 4.45559e-12 Final line search alpha, max atom move = 1 4.45559e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8494 | 1.8494 | 1.8494 | 0.0 | 85.94 Neigh | 0.086998 | 0.086998 | 0.086998 | 0.0 | 4.04 Comm | 0.063073 | 0.063073 | 0.063073 | 0.0 | 2.93 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.0011208 | 0.0011208 | 0.0011208 | 0.0 | 0.05 Other | | 0.1511 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 116 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 : 832547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832547 -379.75096 -379.75096 9.4863159 13.077896 -27.036318 42.41737 -379.75096 0 832600 -379.75097 -379.75097 -1.1822485 -4.506844 -2.6550935 3.615192 -379.75097 0 832700 -379.75097 -379.75097 -0.16184365 -0.26150214 -0.071510244 -0.15251855 -379.75097 0 832800 -379.75097 -379.75097 -0.0075033677 -0.0038682031 -0.013773442 -0.0048684586 -379.75097 0 832900 -379.75097 -379.75097 -3.0325921e-05 -0.0029740601 -0.0012350477 0.0041181301 -379.75097 0 833000 -379.75097 -379.75097 -8.2888792e-07 1.1050904e-05 -6.1653045e-06 -7.3722632e-06 -379.75097 0 833100 -379.75097 -379.75097 6.9661889e-09 4.3272391e-09 1.636224e-08 2.0908767e-10 -379.75097 0 833140 -379.75097 -379.75097 -1.0419516e-09 3.3308146e-09 1.0401751e-08 -1.685842e-08 -379.75097 0 Loop time of 1.32634 on 1 procs for 593 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.750957391 -379.750971617 -379.750971617 Force two-norm initial, final = 0.0464975 2.11119e-11 Force max component initial, final = 0.0370656 1.47313e-11 Final line search alpha, max atom move = 1 1.47313e-11 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2144 | 1.2144 | 1.2144 | 0.0 | 91.56 Neigh | 0.006119 | 0.006119 | 0.006119 | 0.0 | 0.46 Comm | 0.036939 | 0.036939 | 0.036939 | 0.0 | 2.79 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.05 Other | | 0.068 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 833140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833140 -379.58568 -379.58568 171.11284 -270.77907 69.913597 714.20398 -379.58568 0 833200 -379.5916 -379.5916 -14.71378 34.833614 -57.537854 -21.437098 -379.5916 0 833300 -379.5919 -379.5919 -3.6687351 -3.0298431 -3.9729486 -4.0034137 -379.5919 0 833400 -379.59191 -379.59191 -0.13861443 -0.09493815 -0.71874203 0.3978369 -379.59191 0 833500 -379.59191 -379.59191 -0.62884507 -0.62285972 -1.4134058 0.14973026 -379.59191 0 833600 -379.59191 -379.59191 0.00019392859 -0.010470587 0.0062150492 0.0048373233 -379.59191 0 833700 -379.59191 -379.59191 -0.001139501 -0.00048164258 -0.0021475707 -0.0007892899 -379.59191 0 833800 -379.59191 -379.59191 6.7567857e-05 0.00035322283 -8.6750645e-05 -6.3768614e-05 -379.59191 0 833900 -379.59191 -379.59191 -5.1050413e-07 -1.4477961e-05 -1.4834132e-05 2.778058e-05 -379.59191 0 833977 -379.59191 -379.59191 1.5748684e-07 2.2338646e-07 1.1196301e-07 1.3711105e-07 -379.59191 0 Loop time of 1.53934 on 1 procs for 837 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 = -379.585684428 -379.591909734 -379.591909734 Force two-norm initial, final = 0.708364 3.01894e-10 Force max component initial, final = 0.624108 1.95369e-10 Final line search alpha, max atom move = 1 1.95369e-10 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3397 | 1.3397 | 1.3397 | 0.0 | 87.03 Neigh | 0.049479 | 0.049479 | 0.049479 | 0.0 | 3.21 Comm | 0.050482 | 0.050482 | 0.050482 | 0.0 | 3.28 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.06 Other | | 0.0986 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 833977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833977 -379.44697 -379.44697 171.34311 -171.42061 16.313127 669.13682 -379.44697 0 834000 -379.45153 -379.45153 54.466258 53.032807 44.491966 65.874001 -379.45153 0 834100 -379.45253 -379.45253 -10.728598 -17.319866 -2.391972 -12.473955 -379.45253 0 834200 -379.45254 -379.45254 -0.50164318 2.0250698 1.4465746 -4.9765739 -379.45254 0 834300 -379.45254 -379.45254 0.3414775 -0.19073824 1.9360136 -0.72084289 -379.45254 0 834400 -379.45254 -379.45254 -0.064179029 0.37305919 -0.32603868 -0.2395576 -379.45254 0 834500 -379.45254 -379.45254 -0.76611045 -0.74880776 -0.58544481 -0.9640788 -379.45254 0 834600 -379.45254 -379.45254 -0.023464844 -0.03337856 -0.011767567 -0.025248406 -379.45254 0 834700 -379.45254 -379.45254 0.00379679 0.0029761305 -0.0025184359 0.010932675 -379.45254 0 834800 -379.45254 -379.45254 0.00085548163 -0.0019669392 0.0023090401 0.0022243439 -379.45254 0 834900 -379.45254 -379.45254 4.6391859e-05 7.9155272e-05 -5.8755843e-05 0.00011877615 -379.45254 0 835000 -379.45254 -379.45254 6.1734938e-06 4.1206181e-06 7.4333038e-06 6.9665593e-06 -379.45254 0 835063 -379.45254 -379.45254 -2.0124426e-09 -4.7540643e-07 1.3083842e-07 3.3853069e-07 -379.45254 0 Loop time of 2.197 on 1 procs for 1086 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 = -379.446972486 -379.452540957 -379.452540957 Force two-norm initial, final = 0.639248 5.26227e-10 Force max component initial, final = 0.585027 4.1595e-10 Final line search alpha, max atom move = 1 4.1595e-10 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8923 | 1.8923 | 1.8923 | 0.0 | 86.13 Neigh | 0.11229 | 0.11229 | 0.11229 | 0.0 | 5.11 Comm | 0.046323 | 0.046323 | 0.046323 | 0.0 | 2.11 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.0012317 | 0.0012317 | 0.0012317 | 0.0 | 0.06 Other | | 0.1447 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 Neighbor list builds = 91 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835063 -379.33186 -379.33186 128.39207 -130.42724 -111.15956 626.76301 -379.33186 0 835100 -379.33574 -379.33574 -26.815706 -0.77341869 -15.029779 -64.643919 -379.33574 0 835200 -379.33626 -379.33626 -3.1466932 -4.9520554 -5.2846145 0.7965903 -379.33626 0 835300 -379.33626 -379.33626 -3.3116495 -2.2773534 -4.0136342 -3.6439609 -379.33626 0 835400 -379.33627 -379.33627 -0.54899944 -0.54732177 1.4809633 -2.5806398 -379.33627 0 835500 -379.33627 -379.33627 0.030217442 0.018944251 0.013737026 0.057971048 -379.33627 0 835600 -379.33627 -379.33627 -0.0067012363 -0.0071253242 -0.0094551868 -0.003523198 -379.33627 0 835700 -379.33627 -379.33627 -0.0016226655 -0.00072272973 -0.0017876169 -0.0023576498 -379.33627 0 835800 -379.33627 -379.33627 -3.2777949e-05 -2.2318525e-05 -3.196777e-05 -4.4047552e-05 -379.33627 0 835900 -379.33627 -379.33627 3.2955719e-07 5.1176152e-08 5.9005055e-08 8.7849035e-07 -379.33627 0 835962 -379.33627 -379.33627 8.4723534e-08 1.7745361e-08 1.1057583e-07 1.2584941e-07 -379.33627 0 Loop time of 1.97816 on 1 procs for 899 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 = -379.331861649 -379.336265705 -379.336265705 Force two-norm initial, final = 0.594169 1.4911e-10 Force max component initial, final = 0.548265 1.10074e-10 Final line search alpha, max atom move = 1 1.10074e-10 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7196 | 1.7196 | 1.7196 | 0.0 | 86.93 Neigh | 0.058276 | 0.058276 | 0.058276 | 0.0 | 2.95 Comm | 0.062295 | 0.062295 | 0.062295 | 0.0 | 3.15 Output | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.02 Modify | 0.0010767 | 0.0010767 | 0.0010767 | 0.0 | 0.05 Other | | 0.1365 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35828 ave 35828 max 35828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35828 Ave neighs/atom = 308.862 Neighbor list builds = 87 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835962 -379.24132 -379.24132 64.647975 -187.23092 -204.3789 585.55373 -379.24132 0 836000 -379.24418 -379.24418 41.346636 37.596779 86.448686 -0.0055561778 -379.24418 0 836100 -379.24446 -379.24446 18.912395 23.099547 4.9344986 28.703138 -379.24446 0 836200 -379.24446 -379.24446 -1.4273914 0.61622754 -1.6205912 -3.2778105 -379.24446 0 836300 -379.24446 -379.24446 1.9025297 1.5888107 1.321969 2.7968094 -379.24446 0 836400 -379.24446 -379.24446 -0.16851837 0.13516929 0.12342061 -0.76414499 -379.24446 0 836500 -379.24446 -379.24446 -0.22702829 -0.35194482 -0.17540343 -0.15373662 -379.24446 0 836600 -379.24446 -379.24446 -0.0075077164 -0.0064816081 -0.030601912 0.014560371 -379.24446 0 836700 -379.24446 -379.24446 -0.020132344 -0.021859732 -0.019788229 -0.018749071 -379.24446 0 836800 -379.24446 -379.24446 -3.7356078e-05 0.00032084229 0.00050772198 -0.0009406325 -379.24446 0 836900 -379.24446 -379.24446 -3.400959e-05 -1.8979958e-05 -1.5297205e-05 -6.7751607e-05 -379.24446 0 837000 -379.24446 -379.24446 -1.4801581e-07 3.5466042e-08 -8.340647e-07 3.5455122e-07 -379.24446 0 837100 -379.24446 -379.24446 1.2507672e-08 3.8977338e-08 -2.2779851e-08 2.1325529e-08 -379.24446 0 837127 -379.24446 -379.24446 -4.8140635e-09 -5.2790539e-09 -5.4780462e-09 -3.6850903e-09 -379.24446 0 Loop time of 2.61556 on 1 procs for 1165 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 = -379.241318843 -379.244462771 -379.244462771 Force two-norm initial, final = 0.581817 9.43859e-12 Force max component initial, final = 0.512458 4.79641e-12 Final line search alpha, max atom move = 1 4.79641e-12 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2523 | 2.2523 | 2.2523 | 0.0 | 86.11 Neigh | 0.12923 | 0.12923 | 0.12923 | 0.0 | 4.94 Comm | 0.08254 | 0.08254 | 0.08254 | 0.0 | 3.16 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.01 Modify | 0.0012922 | 0.0012922 | 0.0012922 | 0.0 | 0.05 Other | | 0.1499 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35831 ave 35831 max 35831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35831 Ave neighs/atom = 308.888 Neighbor list builds = 111 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837127 -379.17395 -379.17395 -56.397648 -418.13266 -232.09925 481.03896 -379.17395 0 837200 -379.17547 -379.17547 6.1809932 22.126269 21.961102 -25.544391 -379.17547 0 837300 -379.17555 -379.17555 -0.99966504 -1.646365 -0.46448976 -0.8881404 -379.17555 0 837400 -379.17555 -379.17555 0.21403559 0.44042577 -0.062004486 0.2636855 -379.17555 0 837500 -379.17555 -379.17555 -0.082877729 -0.061640794 -0.11151504 -0.075477351 -379.17555 0 837600 -379.17555 -379.17555 0.0023272709 -0.00033304797 0.0041578082 0.0031570525 -379.17555 0 837700 -379.17555 -379.17555 -5.5697994e-05 -5.8232547e-05 -7.5474537e-05 -3.3386899e-05 -379.17555 0 837800 -379.17555 -379.17555 2.1624348e-07 4.3887341e-07 3.5732775e-07 -1.4747071e-07 -379.17555 0 837900 -379.17555 -379.17555 2.4714153e-08 1.2188824e-08 -2.3770608e-08 8.5724243e-08 -379.17555 0 837954 -379.17555 -379.17555 3.2231738e-08 5.4210148e-08 1.4912836e-08 2.7572229e-08 -379.17555 0 Loop time of 2.75067 on 1 procs for 827 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.173953594 -379.175551489 -379.175551489 Force two-norm initial, final = 0.599256 5.71511e-11 Force max component initial, final = 0.42115 4.74813e-11 Final line search alpha, max atom move = 1 4.74813e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3878 | 2.3878 | 2.3878 | 0.0 | 86.81 Neigh | 0.087504 | 0.087504 | 0.087504 | 0.0 | 3.18 Comm | 0.080433 | 0.080433 | 0.080433 | 0.0 | 2.92 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00096273 | 0.00096273 | 0.00096273 | 0.0 | 0.04 Other | | 0.1938 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 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 : 837954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837954 -379.12575 -379.12575 -147.8744 -568.22408 -207.76815 332.36904 -379.12575 0 838000 -379.12623 -379.12623 -37.0925 -45.680843 -23.914885 -41.681771 -379.12623 0 838100 -379.12634 -379.12634 1.9615242 3.0339168 -0.62340682 3.4740627 -379.12634 0 838200 -379.12634 -379.12634 4.1029832 4.1520166 3.0888388 5.0680941 -379.12634 0 838300 -379.12634 -379.12634 -1.5198158 -1.3595821 -0.80998496 -2.3898802 -379.12634 0 838400 -379.12634 -379.12634 -0.019180825 -0.63014149 0.10706218 0.46553684 -379.12634 0 838500 -379.12634 -379.12634 -0.023101165 0.014134296 -0.027182422 -0.056255368 -379.12634 0 838600 -379.12634 -379.12634 -0.0025670743 -0.0014058755 -0.00079523766 -0.0055001096 -379.12634 0 838700 -379.12634 -379.12634 2.1752144e-07 -1.2806386e-05 -2.8403096e-06 1.629926e-05 -379.12634 0 838800 -379.12634 -379.12634 -1.2157731e-07 -1.4579817e-07 -1.1644623e-07 -1.0248753e-07 -379.12634 0 838900 -379.12634 -379.12634 -6.1327329e-09 -7.3364706e-09 4.0680598e-09 -1.5129788e-08 -379.12634 0 838902 -379.12634 -379.12634 2.8543422e-09 6.8033943e-09 1.1422687e-09 6.1736377e-10 -379.12634 0 Loop time of 2.49547 on 1 procs for 948 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 = -379.125745489 -379.126344194 -379.126344194 Force two-norm initial, final = 0.605716 6.77966e-12 Force max component initial, final = 0.497574 5.95947e-12 Final line search alpha, max atom move = 1 5.95947e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1047 | 2.1047 | 2.1047 | 0.0 | 84.34 Neigh | 0.14142 | 0.14142 | 0.14142 | 0.0 | 5.67 Comm | 0.098755 | 0.098755 | 0.098755 | 0.0 | 3.96 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.04 Other | | 0.1493 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 838902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838902 -379.09722 -379.09722 -118.22233 -406.72143 -142.43417 194.48861 -379.09722 0 839000 -379.09741 -379.09741 -4.5799611 3.7828167 -6.2642376 -11.258462 -379.09741 0 839100 -379.09742 -379.09742 -6.0992921 -3.4390901 -9.118885 -5.7399012 -379.09742 0 839200 -379.09742 -379.09742 -2.0452566 -1.6521387 -1.926789 -2.5568422 -379.09742 0 839300 -379.09742 -379.09742 0.0070332646 -0.025301344 0.02744277 0.018958368 -379.09742 0 839400 -379.09742 -379.09742 -0.00045917641 -0.0048158369 0.00012405226 0.0033142554 -379.09742 0 839500 -379.09742 -379.09742 -0.00059122114 -0.0024644538 -0.0011713408 0.0018621312 -379.09742 0 839600 -379.09742 -379.09742 0.00040740502 -5.4640812e-06 0.00036591981 0.00086175934 -379.09742 0 839700 -379.09742 -379.09742 -1.3922169e-06 -1.8718954e-06 -1.6715074e-06 -6.3324801e-07 -379.09742 0 839784 -379.09742 -379.09742 3.9288089e-08 4.2476813e-08 1.5411491e-08 5.9975962e-08 -379.09742 0 Loop time of 2.62931 on 1 procs for 882 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.097218201 -379.09741863 -379.09741863 Force two-norm initial, final = 0.4145 6.60374e-11 Force max component initial, final = 0.35616 5.25084e-11 Final line search alpha, max atom move = 1 5.25084e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3337 | 2.3337 | 2.3337 | 0.0 | 88.76 Neigh | 0.076181 | 0.076181 | 0.076181 | 0.0 | 2.90 Comm | 0.052388 | 0.052388 | 0.052388 | 0.0 | 1.99 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.04 Other | | 0.1659 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 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 : 839784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839784 -379.09081 -379.09081 -29.625003 -83.142946 -48.908813 43.176749 -379.09081 0 839800 -379.09083 -379.09083 0.3858638 4.0529846 12.191635 -15.087028 -379.09083 0 839900 -379.09084 -379.09084 5.6688347 5.7082116 2.4190497 8.8792427 -379.09084 0 840000 -379.09085 -379.09085 -1.8807633 -2.1406864 -1.3738892 -2.1277144 -379.09085 0 840100 -379.09085 -379.09085 2.1681159 0.88012102 2.3286776 3.2955492 -379.09085 0 840200 -379.09085 -379.09085 -0.35453932 -0.39638162 0.090076403 -0.75731274 -379.09085 0 840300 -379.09085 -379.09085 0.0096575343 -0.0018227895 -0.066671362 0.097466755 -379.09085 0 840400 -379.09085 -379.09085 0.011875955 0.019390564 0.009082031 0.0071552698 -379.09085 0 840500 -379.09085 -379.09085 -0.00011278161 -0.00045220228 0.00048202416 -0.00036816671 -379.09085 0 840600 -379.09085 -379.09085 7.1041563e-07 1.5152865e-05 -8.7546809e-06 -4.266937e-06 -379.09085 0 840700 -379.09085 -379.09085 3.3948732e-09 -6.9369488e-09 4.0574587e-08 -2.3453019e-08 -379.09085 0 840713 -379.09085 -379.09085 1.6326308e-09 1.3858018e-10 1.9983151e-09 2.7609972e-09 -379.09085 0 Loop time of 1.98592 on 1 procs for 929 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 = -379.090809689 -379.090849139 -379.090849139 Force two-norm initial, final = 0.0930582 5.21798e-12 Force max component initial, final = 0.0728056 2.41759e-12 Final line search alpha, max atom move = 1 2.41759e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7584 | 1.7584 | 1.7584 | 0.0 | 88.54 Neigh | 0.021976 | 0.021976 | 0.021976 | 0.0 | 1.11 Comm | 0.037909 | 0.037909 | 0.037909 | 0.0 | 1.91 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.05 Other | | 0.1664 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 840713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840713 -379.10724 -379.10724 61.589052 268.06506 50.806603 -134.10451 -379.10724 0 840800 -379.10735 -379.10735 -4.6011243 -3.9420985 -4.0067186 -5.8545559 -379.10735 0 840900 -379.10736 -379.10736 -1.6307527 -2.9997518 -1.5038458 -0.38866067 -379.10736 0 841000 -379.10736 -379.10736 -0.39470363 -0.36921245 0.87423769 -1.6891361 -379.10736 0 841100 -379.10736 -379.10736 0.15543914 0.21553446 0.19676188 0.054021088 -379.10736 0 841130 -379.10736 -379.10736 0.013694801 0.019356709 0.013148155 0.0085795395 -379.10736 0 Loop time of 0.832631 on 1 procs for 417 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.107238736 -379.107358961 -379.107358961 Force two-norm initial, final = 0.266713 2.27166e-05 Force max component initial, final = 0.234734 1.69474e-05 Final line search alpha, max atom move = 1 1.69474e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73024 | 0.73024 | 0.73024 | 0.0 | 87.70 Neigh | 0.021999 | 0.021999 | 0.021999 | 0.0 | 2.64 Comm | 0.029721 | 0.029721 | 0.029721 | 0.0 | 3.57 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.06 Other | | 0.05012 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 841130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841130 -379.14548 -379.14548 106.82817 521.52982 133.42376 -334.46909 -379.14548 0 841200 -379.14597 -379.14597 17.662804 21.940478 17.891023 13.156911 -379.14597 0 841300 -379.14599 -379.14599 -2.0427545 -4.8601517 -5.5601664 4.2920546 -379.14599 0 841400 -379.14601 -379.14601 3.1726648 3.6868467 3.2462138 2.5849339 -379.14601 0 841500 -379.14601 -379.14601 -0.02195701 0.032622066 -0.13415199 0.035658893 -379.14601 0 841511 -379.14601 -379.14601 0.04735805 0.058461962 0.045562172 0.038050016 -379.14601 0 Loop time of 0.821953 on 1 procs for 381 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 = -379.145478869 -379.146012327 -379.146012327 Force two-norm initial, final = 0.556066 8.48672e-05 Force max component initial, final = 0.456686 5.11763e-05 Final line search alpha, max atom move = 1 5.11763e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70185 | 0.70185 | 0.70185 | 0.0 | 85.39 Neigh | 0.053591 | 0.053591 | 0.053591 | 0.0 | 6.52 Comm | 0.018466 | 0.018466 | 0.018466 | 0.0 | 2.25 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.05 Other | | 0.04751 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841511 -379.20449 -379.20449 49.86333 531.45558 183.42544 -565.29103 -379.20449 0 841600 -379.2061 -379.2061 -2.8037231 0.95469233 -1.0082694 -8.3575924 -379.2061 0 841700 -379.20611 -379.20611 -0.55902929 -2.080206 0.84204041 -0.43892225 -379.20611 0 841800 -379.20612 -379.20612 -2.3269194 -1.2613417 -4.5883491 -1.1310672 -379.20612 0 841900 -379.20612 -379.20612 1.1520813 1.9984368 0.050358402 1.4074487 -379.20612 0 842000 -379.20612 -379.20612 0.014931217 0.018236144 0.00094582 0.025611688 -379.20612 0 842100 -379.20612 -379.20612 0.0029228494 0.0015668711 0.0083525596 -0.0011508825 -379.20612 0 842200 -379.20612 -379.20612 0.003333905 -0.0011944745 0.0043683402 0.0068278494 -379.20612 0 842300 -379.20612 -379.20612 2.5954046e-07 1.1994816e-05 -1.0275437e-05 -9.4075802e-07 -379.20612 0 842400 -379.20612 -379.20612 3.4267208e-09 1.4775999e-08 -5.6388514e-09 1.1430145e-09 -379.20612 0 842500 -379.20612 -379.20612 2.5328563e-09 -4.7979736e-10 5.0896914e-09 2.9886748e-09 -379.20612 0 842555 -379.20612 -379.20612 -7.3855898e-11 5.1351217e-10 -7.1073711e-10 -2.4342757e-11 -379.20612 0 Loop time of 2.17216 on 1 procs for 1044 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 = -379.204492357 -379.206116012 -379.206116012 Force two-norm initial, final = 0.701428 1.31674e-12 Force max component initial, final = 0.49499 6.22215e-13 Final line search alpha, max atom move = 1 6.22215e-13 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9218 | 1.9218 | 1.9218 | 0.0 | 88.48 Neigh | 0.050524 | 0.050524 | 0.050524 | 0.0 | 2.33 Comm | 0.044358 | 0.044358 | 0.044358 | 0.0 | 2.04 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.01 Modify | 0.0012136 | 0.0012136 | 0.0012136 | 0.0 | 0.06 Other | | 0.154 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 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 : 842555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842555 -379.28752 -379.28752 -128.25223 245.84892 196.10749 -826.71309 -379.28752 0 842600 -379.2912 -379.2912 124.9565 79.939577 134.34404 160.58588 -379.2912 0 842700 -379.29146 -379.29146 -12.756256 -10.980513 -24.237703 -3.0505524 -379.29146 0 842800 -379.29146 -379.29146 -0.028632154 4.358417 -0.39059127 -4.0537222 -379.29146 0 842900 -379.29146 -379.29146 0.042961745 0.35255646 -0.52725465 0.30358343 -379.29146 0 843000 -379.29146 -379.29146 -0.19326629 -0.32462871 -0.007279943 -0.24789022 -379.29146 0 843100 -379.29146 -379.29146 -0.070745847 -0.26273661 0.061372601 -0.010873527 -379.29146 0 843200 -379.29146 -379.29146 -0.061427875 -0.034617564 0.0043237241 -0.15398978 -379.29146 0 843300 -379.29146 -379.29146 0.058833956 0.14647638 -0.1556972 0.18572269 -379.29146 0 843400 -379.29146 -379.29146 -0.005094187 -0.0055290339 -0.0032735767 -0.0064799505 -379.29146 0 843500 -379.29146 -379.29146 0.001374281 0.0021989334 0.00073433334 0.0011895763 -379.29146 0 843600 -379.29146 -379.29146 -0.00036235595 -0.00013784674 -0.00065545911 -0.00029376202 -379.29146 0 843700 -379.29146 -379.29146 1.2143292e-08 -6.7050366e-09 2.4212642e-08 1.8922272e-08 -379.29146 0 843768 -379.29146 -379.29146 1.2858936e-07 1.8915231e-07 4.5283963e-08 1.5133183e-07 -379.29146 0 Loop time of 2.42448 on 1 procs for 1213 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 = -379.287523347 -379.291463327 -379.291463327 Force two-norm initial, final = 0.7841 2.17248e-10 Force max component initial, final = 0.723773 1.65505e-10 Final line search alpha, max atom move = 1 1.65505e-10 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1245 | 2.1245 | 2.1245 | 0.0 | 87.63 Neigh | 0.090041 | 0.090041 | 0.090041 | 0.0 | 3.71 Comm | 0.051778 | 0.051778 | 0.051778 | 0.0 | 2.14 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.01 Modify | 0.0013037 | 0.0013037 | 0.0013037 | 0.0 | 0.05 Other | | 0.1566 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 Neighbor list builds = 119 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843768 -379.40144 -379.40144 -258.37978 42.962562 166.74547 -984.84737 -379.40144 0 843800 -379.40655 -379.40655 1.0831751 -88.549841 279.59455 -187.79518 -379.40655 0 843900 -379.40724 -379.40724 12.57161 -3.58776 6.1486614 35.153929 -379.40724 0 844000 -379.40726 -379.40726 -0.48710491 1.5708502 0.17767668 -3.2098416 -379.40726 0 844100 -379.40726 -379.40726 -0.1296996 0.61127156 -0.60635215 -0.39401819 -379.40726 0 844200 -379.40726 -379.40726 0.0032090957 0.0089219184 0.0078620119 -0.0071566432 -379.40726 0 844300 -379.40726 -379.40726 -2.2168816e-05 -0.00066781439 -0.0013550506 0.0019563585 -379.40726 0 844400 -379.40726 -379.40726 0.00012195208 -0.0016470157 0.00021647787 0.0017963941 -379.40726 0 844500 -379.40726 -379.40726 5.7875668e-07 -1.1896607e-05 1.4167303e-05 -5.3442577e-07 -379.40726 0 844600 -379.40726 -379.40726 1.3838697e-07 -5.6016954e-07 -9.8877928e-08 1.0742084e-06 -379.40726 0 844634 -379.40726 -379.40726 2.7182038e-09 4.8065804e-10 7.2301502e-09 4.4380299e-10 -379.40726 0 Loop time of 1.70062 on 1 procs for 866 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 = -379.401441647 -379.407259555 -379.407259555 Force two-norm initial, final = 0.892107 1.02614e-11 Force max component initial, final = 0.861849 6.32297e-12 Final line search alpha, max atom move = 1 6.32297e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4802 | 1.4802 | 1.4802 | 0.0 | 87.04 Neigh | 0.076229 | 0.076229 | 0.076229 | 0.0 | 4.48 Comm | 0.038154 | 0.038154 | 0.038154 | 0.0 | 2.24 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.06 Other | | 0.1049 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 103 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844634 -379.54625 -379.54625 -297.99181 38.952248 75.829477 -1008.7571 -379.54625 0 844700 -379.55213 -379.55213 -5.2497841 136.57482 -40.985467 -111.33871 -379.55213 0 844800 -379.5525 -379.5525 0.71139136 0.82844955 0.65006686 0.65565767 -379.5525 0 844900 -379.5525 -379.5525 0.92358405 0.35393411 2.5092233 -0.092405264 -379.5525 0 845000 -379.5525 -379.5525 -0.80448217 -0.088047621 -1.6632033 -0.66219558 -379.5525 0 845100 -379.5525 -379.5525 -0.044721586 -0.21516271 0.048907899 0.032090054 -379.5525 0 845200 -379.5525 -379.5525 -0.029078439 0.013581716 -0.016106211 -0.084710822 -379.5525 0 845300 -379.5525 -379.5525 -0.0090594085 -0.029422487 -0.020280446 0.022524707 -379.5525 0 845400 -379.5525 -379.5525 -0.021803411 -0.15431356 0.10387259 -0.014969264 -379.5525 0 845500 -379.5525 -379.5525 -0.00016528237 4.0953197e-05 0.00049775003 -0.0010345503 -379.5525 0 845600 -379.5525 -379.5525 -5.4579627e-05 -0.00011835871 -8.5836719e-05 4.0456544e-05 -379.5525 0 845631 -379.5525 -379.5525 6.9804773e-07 2.4110508e-07 6.2845412e-07 1.224584e-06 -379.5525 0 Loop time of 2.58998 on 1 procs for 997 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 = -379.546249001 -379.552501182 -379.552501182 Force two-norm initial, final = 0.910386 2.09121e-09 Force max component initial, final = 0.88231 1.07122e-09 Final line search alpha, max atom move = 1 1.07122e-09 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2006 | 2.2006 | 2.2006 | 0.0 | 84.97 Neigh | 0.10019 | 0.10019 | 0.10019 | 0.0 | 3.87 Comm | 0.096523 | 0.096523 | 0.096523 | 0.0 | 3.73 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.0010855 | 0.0010855 | 0.0010855 | 0.0 | 0.04 Other | | 0.1913 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 Neighbor list builds = 118 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845631 -379.71492 -379.71492 -285.20063 138.54476 -31.364417 -962.78224 -379.71492 0 845700 -379.72084 -379.72084 96.158996 99.670519 156.74536 32.061111 -379.72084 0 845800 -379.72093 -379.72093 1.0127089 0.70336412 1.5196831 0.81507947 -379.72093 0 845900 -379.72093 -379.72093 0.38963274 -0.13803425 1.3714317 -0.064499259 -379.72093 0 846000 -379.72093 -379.72093 0.045851342 0.056250528 -0.26070681 0.34201031 -379.72093 0 846100 -379.72093 -379.72093 -0.38629774 -0.67495887 -0.31539187 -0.16854248 -379.72093 0 846200 -379.72093 -379.72093 -0.040775738 -0.024028058 -0.02662793 -0.071671226 -379.72093 0 846300 -379.72093 -379.72093 -0.0051281131 -0.019564726 -0.023822758 0.028003144 -379.72093 0 846400 -379.72093 -379.72093 -0.00016673505 7.7656888e-05 -0.00051182946 -6.6032584e-05 -379.72093 0 846500 -379.72093 -379.72093 8.1425123e-06 8.1072172e-06 7.1096261e-06 9.2106936e-06 -379.72093 0 846568 -379.72093 -379.72093 -1.0377856e-07 -2.5397156e-07 -2.1749006e-07 1.6012595e-07 -379.72093 0 Loop time of 1.78973 on 1 procs for 937 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 = -379.71491691 -379.72093104 -379.72093104 Force two-norm initial, final = 0.882814 3.26176e-10 Force max component initial, final = 0.841699 2.21903e-10 Final line search alpha, max atom move = 1 2.21903e-10 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5896 | 1.5896 | 1.5896 | 0.0 | 88.82 Neigh | 0.054647 | 0.054647 | 0.054647 | 0.0 | 3.05 Comm | 0.037791 | 0.037791 | 0.037791 | 0.0 | 2.11 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.001025 | 0.001025 | 0.001025 | 0.0 | 0.06 Other | | 0.1064 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 846568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846568 -379.89739 -379.89739 -227.54125 284.13019 -66.302953 -900.45098 -379.89739 0 846600 -379.90226 -379.90226 -20.066766 -25.929043 -72.893052 38.621796 -379.90226 0 846700 -379.90279 -379.90279 -4.2977202 -2.4085407 -3.9016857 -6.5829342 -379.90279 0 846800 -379.9028 -379.9028 0.99549619 -5.7988674 4.1258627 4.6594932 -379.9028 0 846900 -379.9028 -379.9028 -0.092708601 -0.10161901 -0.13577231 -0.040734483 -379.9028 0 847000 -379.9028 -379.9028 0.00067274555 0.0019631863 0.0033508242 -0.0032957739 -379.9028 0 847100 -379.9028 -379.9028 8.4290886e-05 0.00045776327 -0.00069426993 0.00048937932 -379.9028 0 847126 -379.9028 -379.9028 1.4670269e-05 6.6956493e-05 -2.728908e-05 4.3433946e-06 -379.9028 0 Loop time of 1.19678 on 1 procs for 558 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 = -379.897385599 -379.902798576 -379.902798576 Force two-norm initial, final = 0.861821 1.53855e-07 Force max component initial, final = 0.78691 5.84801e-08 Final line search alpha, max atom move = 1 5.84801e-08 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0381 | 1.0381 | 1.0381 | 0.0 | 86.74 Neigh | 0.062912 | 0.062912 | 0.062912 | 0.0 | 5.26 Comm | 0.025866 | 0.025866 | 0.025866 | 0.0 | 2.16 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.05 Other | | 0.06905 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 847126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847126 -380.08188 -380.08188 -171.46937 405.86394 -23.252863 -897.01919 -380.08188 0 847200 -380.08666 -380.08666 -4.8186435 -13.171173 17.600925 -18.885682 -380.08666 0 847300 -380.08673 -380.08673 4.401449 3.7973954 6.5079765 2.898975 -380.08673 0 847400 -380.08675 -380.08675 0.25845484 0.54457092 1.0146954 -0.78390176 -380.08675 0 847500 -380.08675 -380.08675 -0.0670731 0.33759823 -0.27790886 -0.26090867 -380.08675 0 847590 -380.08675 -380.08675 -0.008043545 -0.0065132228 -0.0098873078 -0.0077301044 -380.08675 0 Loop time of 1.16453 on 1 procs for 464 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 = -380.081877207 -380.086747351 -380.086747351 Force two-norm initial, final = 0.89162 1.51339e-05 Force max component initial, final = 0.783705 8.63796e-06 Final line search alpha, max atom move = 1 8.63796e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95305 | 0.95305 | 0.95305 | 0.0 | 81.84 Neigh | 0.13006 | 0.13006 | 0.13006 | 0.0 | 11.17 Comm | 0.027919 | 0.027919 | 0.027919 | 0.0 | 2.40 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.04 Other | | 0.05293 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 Neighbor list builds = 115 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847590 -380.25764 -380.25764 -164.64669 420.12429 57.414743 -971.47911 -380.25764 0 847600 -380.26109 -380.26109 -271.15209 -138.03195 -497.11503 -178.30931 -380.26109 0 847700 -380.26204 -380.26204 13.718149 5.7203533 20.687225 14.746869 -380.26204 0 847800 -380.26205 -380.26205 -3.0397003 -3.8435816 -1.8327211 -3.4427981 -380.26205 0 847900 -380.26206 -380.26206 0.11034003 -0.12037519 0.1925481 0.25884717 -380.26206 0 848000 -380.26206 -380.26206 0.072068977 0.021580551 0.047139054 0.14748733 -380.26206 0 848100 -380.26206 -380.26206 0.00040728926 0.00046392807 0.00053345166 0.00022448806 -380.26206 0 848117 -380.26206 -380.26206 -0.0004343386 -0.00094727633 -0.00078406551 0.00042832602 -380.26206 0 Loop time of 1.02182 on 1 procs for 527 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 = -380.25764336 -380.262055301 -380.262055301 Force two-norm initial, final = 0.95085 1.31503e-06 Force max component initial, final = 0.848611 8.27015e-07 Final line search alpha, max atom move = 1 8.27015e-07 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86283 | 0.86283 | 0.86283 | 0.0 | 84.44 Neigh | 0.068485 | 0.068485 | 0.068485 | 0.0 | 6.70 Comm | 0.025647 | 0.025647 | 0.025647 | 0.0 | 2.51 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.05 Other | | 0.06415 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35982 ave 35982 max 35982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35982 Ave neighs/atom = 310.19 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 : 848117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848117 -380.41566 -380.41566 -217.22872 234.32464 105.09687 -991.10768 -380.41566 0 848200 -380.4191 -380.4191 -10.896511 9.9507409 -16.009168 -26.631104 -380.4191 0 848300 -380.41913 -380.41913 -1.2344104 -3.9058406 1.8098719 -1.6072624 -380.41913 0 848400 -380.41913 -380.41913 0.54198407 0.057475544 0.93492847 0.63354819 -380.41913 0 848500 -380.41913 -380.41913 -0.0090068161 -0.06224192 0.062333056 -0.027111584 -380.41913 0 848593 -380.41913 -380.41913 -0.0010760686 -0.0021607878 -0.0015157919 0.00044837396 -380.41913 0 Loop time of 1.04257 on 1 procs for 476 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 = -380.415662491 -380.419129465 -380.419129465 Force two-norm initial, final = 0.913765 2.44249e-06 Force max component initial, final = 0.865643 1.88644e-06 Final line search alpha, max atom move = 1 1.88644e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89775 | 0.89775 | 0.89775 | 0.0 | 86.11 Neigh | 0.070248 | 0.070248 | 0.070248 | 0.0 | 6.74 Comm | 0.020903 | 0.020903 | 0.020903 | 0.0 | 2.00 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.05 Other | | 0.05303 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35990 ave 35990 max 35990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35990 Ave neighs/atom = 310.259 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 : 848593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848593 -380.5488 -380.5488 -318.42618 -157.9457 83.947586 -881.28041 -380.5488 0 848600 -380.55022 -380.55022 -15.308052 -43.956711 -16.411288 14.443841 -380.55022 0 848700 -380.55099 -380.55099 -0.12797503 -1.403632 3.8312693 -2.8115624 -380.55099 0 848800 -380.551 -380.551 -0.092251339 -0.4271621 -0.60192228 0.75233036 -380.551 0 848900 -380.551 -380.551 -0.040947765 0.36141816 0.18200749 -0.66626894 -380.551 0 849000 -380.551 -380.551 -0.020621792 -0.0058462746 -0.014020129 -0.041998973 -380.551 0 849079 -380.551 -380.551 0.029147328 0.025782871 0.050453765 0.011205347 -380.551 0 Loop time of 1.06577 on 1 procs for 486 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.548800017 -380.550995677 -380.550995677 Force two-norm initial, final = 0.799177 5.07546e-05 Force max component initial, final = 0.769612 4.40454e-05 Final line search alpha, max atom move = 1 4.40454e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90498 | 0.90498 | 0.90498 | 0.0 | 84.91 Neigh | 0.067708 | 0.067708 | 0.067708 | 0.0 | 6.35 Comm | 0.021105 | 0.021105 | 0.021105 | 0.0 | 1.98 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.05 Other | | 0.07132 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36030 ave 36030 max 36030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36030 Ave neighs/atom = 310.603 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 : 849079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849079 -380.65245 -380.65245 -357.21648 -478.20433 98.850762 -692.29588 -380.65245 0 849100 -380.65343 -380.65343 -94.300294 -252.18359 -104.64121 73.923918 -380.65343 0 849200 -380.65364 -380.65364 -8.7835479 -13.257006 -5.7219578 -7.3716799 -380.65364 0 849300 -380.65365 -380.65365 -3.5353886 -0.68035195 -9.044674 -0.88113974 -380.65365 0 849400 -380.65366 -380.65366 1.1075826 -0.47373745 1.3559384 2.4405468 -380.65366 0 849500 -380.65366 -380.65366 0.13849392 -0.04962083 0.34585521 0.1192474 -380.65366 0 849600 -380.65366 -380.65366 0.13920774 0.19192515 0.070567606 0.15513045 -380.65366 0 849700 -380.65366 -380.65366 0.017655003 0.0067197391 0.030022976 0.016222294 -380.65366 0 849731 -380.65366 -380.65366 -0.005786973 -0.01838265 0.0039738272 -0.002952096 -380.65366 0 Loop time of 1.30122 on 1 procs for 652 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 = -380.652446635 -380.653655947 -380.653655947 Force two-norm initial, final = 0.746784 1.79544e-05 Force max component initial, final = 0.604454 1.60496e-05 Final line search alpha, max atom move = 1 1.60496e-05 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1045 | 1.1045 | 1.1045 | 0.0 | 84.88 Neigh | 0.080229 | 0.080229 | 0.080229 | 0.0 | 6.17 Comm | 0.030192 | 0.030192 | 0.030192 | 0.0 | 2.32 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.06 Other | | 0.08541 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 849731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849731 -380.72503 -380.72503 -331.06714 -650.57402 160.88861 -503.51602 -380.72503 0 849800 -380.72567 -380.72567 4.5521103 -4.9344325 17.881149 0.70961401 -380.72567 0 849900 -380.72571 -380.72571 0.20105274 0.43771715 2.0862303 -1.9207893 -380.72571 0 850000 -380.72571 -380.72571 -0.35466649 0.11994875 0.15517096 -1.3391192 -380.72571 0 850100 -380.72571 -380.72571 -0.14665274 -0.15443981 0.127738 -0.41325641 -380.72571 0 850200 -380.72571 -380.72571 0.018825553 -0.17463644 0.073567718 0.15754538 -380.72571 0 850300 -380.72571 -380.72571 0.00016077414 -0.0014800662 0.010580683 -0.0086182941 -380.72571 0 850400 -380.72571 -380.72571 -0.00017241742 -0.00019461585 6.6760731e-05 -0.00038939716 -380.72571 0 850500 -380.72571 -380.72571 2.0683578e-07 2.380181e-07 2.0100099e-07 1.8148826e-07 -380.72571 0 850563 -380.72571 -380.72571 -1.7791001e-08 5.2443693e-08 -1.1205644e-08 -9.4611052e-08 -380.72571 0 Loop time of 1.73625 on 1 procs for 832 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 = -380.725025827 -380.725707253 -380.725707253 Force two-norm initial, final = 0.734715 9.52081e-11 Force max component initial, final = 0.567893 8.25826e-11 Final line search alpha, max atom move = 1 8.25826e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5158 | 1.5158 | 1.5158 | 0.0 | 87.30 Neigh | 0.088491 | 0.088491 | 0.088491 | 0.0 | 5.10 Comm | 0.03463 | 0.03463 | 0.03463 | 0.0 | 1.99 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.05 Other | | 0.09635 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 82 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850563 -380.76812 -380.76812 -257.73513 -700.80608 249.59774 -321.99704 -380.76812 0 850600 -380.76848 -380.76848 -40.560736 -70.25267 -28.12728 -23.302259 -380.76848 0 850700 -380.76852 -380.76852 6.126977 14.51829 -4.3435406 8.206182 -380.76852 0 850800 -380.76852 -380.76852 1.273476 1.9572018 -0.23534533 2.0985716 -380.76852 0 850900 -380.76852 -380.76852 -0.20913689 -0.27732503 -0.30021405 -0.049871602 -380.76852 0 851000 -380.76852 -380.76852 0.03792216 0.047669295 0.06326007 0.0028371139 -380.76852 0 851033 -380.76852 -380.76852 0.0034608981 -0.0015974057 0.0071432523 0.0048368477 -380.76852 0 Loop time of 1.03849 on 1 procs for 470 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 = -380.768124477 -380.768522384 -380.768522384 Force two-norm initial, final = 0.708584 1.48504e-05 Force max component initial, final = 0.611604 6.23082e-06 Final line search alpha, max atom move = 1 6.23082e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86999 | 0.86999 | 0.86999 | 0.0 | 83.77 Neigh | 0.085452 | 0.085452 | 0.085452 | 0.0 | 8.23 Comm | 0.023802 | 0.023802 | 0.023802 | 0.0 | 2.29 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.05 Other | | 0.05859 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 851033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851033 -380.78415 -380.78415 -115.02811 -577.11385 357.97757 -125.94805 -380.78415 0 851100 -380.78436 -380.78436 1.2543843 2.3633785 3.8638988 -2.4641244 -380.78436 0 851200 -380.78436 -380.78436 -0.037065748 0.20073826 -1.4940392 1.1821037 -380.78436 0 851300 -380.78436 -380.78436 0.62004542 1.4508715 0.82006976 -0.41080495 -380.78436 0 851400 -380.78436 -380.78436 0.033462068 2.0253642 -1.1036411 -0.82133692 -380.78436 0 851500 -380.78436 -380.78436 0.0092550439 -0.010384131 -0.05017605 0.088325313 -380.78436 0 851560 -380.78436 -380.78436 -0.081978632 -0.033577595 -0.091787057 -0.12057124 -380.78436 0 Loop time of 1.60078 on 1 procs for 527 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.784151336 -380.784358787 -380.784358787 Force two-norm initial, final = 0.602971 0.000155962 Force max component initial, final = 0.503563 0.0001052 Final line search alpha, max atom move = 1 0.0001052 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4616 | 1.4616 | 1.4616 | 0.0 | 91.30 Neigh | 0.018695 | 0.018695 | 0.018695 | 0.0 | 1.17 Comm | 0.041186 | 0.041186 | 0.041186 | 0.0 | 2.57 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.04 Other | | 0.07861 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 851560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851560 -380.77477 -380.77477 70.896234 -323.73942 468.20886 68.219264 -380.77477 0 851600 -380.77491 -380.77491 0.19025136 3.2881413 0.61977777 -3.337165 -380.77491 0 851700 -380.77491 -380.77491 0.1439432 0.29186116 0.40817028 -0.26820185 -380.77491 0 851800 -380.77491 -380.77491 -0.22672291 -0.19315238 -0.40187208 -0.085144268 -380.77491 0 851900 -380.77491 -380.77491 0.0066497672 0.0025013096 0.034971184 -0.017523192 -380.77491 0 852000 -380.77491 -380.77491 3.5171888e-06 -0.00053275042 0.00070952489 -0.0001662229 -380.77491 0 852053 -380.77491 -380.77491 5.3951339e-05 5.1867234e-05 5.6877141e-05 5.3109643e-05 -380.77491 0 Loop time of 0.880273 on 1 procs for 493 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 = -380.77477436 -380.774911338 -380.774911338 Force two-norm initial, final = 0.500391 8.18541e-08 Force max component initial, final = 0.408504 4.96108e-08 Final line search alpha, max atom move = 1 4.96108e-08 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78812 | 0.78812 | 0.78812 | 0.0 | 89.53 Neigh | 0.015455 | 0.015455 | 0.015455 | 0.0 | 1.76 Comm | 0.019423 | 0.019423 | 0.019423 | 0.0 | 2.21 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.06 Other | | 0.05661 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 852053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852053 -380.74196 -380.74196 248.19015 -51.827727 552.3877 244.01048 -380.74196 0 852100 -380.74217 -380.74217 -7.6837544 -9.5737837 -4.7727714 -8.7047079 -380.74217 0 852200 -380.74218 -380.74218 -0.85343891 -0.98914807 -0.90929049 -0.66187818 -380.74218 0 852300 -380.74218 -380.74218 -0.0037262122 -0.0040849368 -0.0075115829 0.00041788321 -380.74218 0 852400 -380.74218 -380.74218 -0.00028494356 0.0018120216 -0.0049207434 0.0022538911 -380.74218 0 852500 -380.74218 -380.74218 -5.8547329e-06 -1.6065601e-05 -1.1542885e-05 1.0044287e-05 -380.74218 0 852600 -380.74218 -380.74218 -3.3086451e-08 -1.6501862e-08 -4.0108791e-08 -4.26487e-08 -380.74218 0 852626 -380.74218 -380.74218 -3.0901264e-09 -1.8454966e-09 -4.9861816e-09 -2.4387009e-09 -380.74218 0 Loop time of 1.24159 on 1 procs for 573 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 = -380.741963602 -380.742181832 -380.742181832 Force two-norm initial, final = 0.529837 6.58325e-12 Force max component initial, final = 0.481973 4.35005e-12 Final line search alpha, max atom move = 1 4.35005e-12 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0702 | 1.0702 | 1.0702 | 0.0 | 86.19 Neigh | 0.018352 | 0.018352 | 0.018352 | 0.0 | 1.48 Comm | 0.044199 | 0.044199 | 0.044199 | 0.0 | 3.56 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.05 Other | | 0.1081 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852626 -380.69013 -380.69013 377.30145 139.91781 581.51542 410.47112 -380.69013 0 852700 -380.69064 -380.69064 6.2887047 6.2597386 -2.7502017 15.356577 -380.69064 0 852800 -380.69064 -380.69064 0.89471579 3.2477247 1.6015474 -2.1651247 -380.69064 0 852900 -380.69064 -380.69064 -0.28855201 -0.17415558 -0.16496182 -0.52653862 -380.69064 0 853000 -380.69064 -380.69064 -0.17311875 -0.32081604 -0.33763021 0.13909001 -380.69064 0 853100 -380.69064 -380.69064 0.00047744788 0.00030811013 7.9286188e-05 0.0010449473 -380.69064 0 853200 -380.69064 -380.69064 0.00017833369 0.00084341253 3.8017098e-05 -0.00034642856 -380.69064 0 853286 -380.69064 -380.69064 5.8290956e-07 -1.3412096e-05 1.5938552e-06 1.356697e-05 -380.69064 0 Loop time of 1.9872 on 1 procs for 660 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 = -380.690130391 -380.690644342 -380.690644342 Force two-norm initial, final = 0.636169 1.79856e-08 Force max component initial, final = 0.507477 1.18415e-08 Final line search alpha, max atom move = 1 1.18415e-08 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6977 | 1.6977 | 1.6977 | 0.0 | 85.43 Neigh | 0.077536 | 0.077536 | 0.077536 | 0.0 | 3.90 Comm | 0.040998 | 0.040998 | 0.040998 | 0.0 | 2.06 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.04 Other | | 0.1701 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 853286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853286 -380.62764 -380.62764 412.20135 144.88862 537.92047 553.79495 -380.62764 0 853300 -380.6285 -380.6285 -39.374726 -118.80763 3.5779455 -2.894497 -380.6285 0 853400 -380.62873 -380.62873 -10.048859 -8.8408818 -11.245675 -10.060021 -380.62873 0 853500 -380.62873 -380.62873 3.4008679 4.8630731 3.1994121 2.1401184 -380.62873 0 853600 -380.62873 -380.62873 1.0077648 0.71222111 1.0055079 1.3055654 -380.62873 0 853700 -380.62873 -380.62873 -0.013909857 -0.075208827 0.12966626 -0.096187008 -380.62873 0 853800 -380.62873 -380.62873 0.0001558578 7.7895916e-05 -0.00061576019 0.0010054377 -380.62873 0 853900 -380.62873 -380.62873 1.0883384e-05 -1.6178738e-06 8.0700235e-06 2.6198002e-05 -380.62873 0 854000 -380.62873 -380.62873 -2.1812966e-07 -2.8902009e-07 -1.7043747e-07 -1.9493141e-07 -380.62873 0 854100 -380.62873 -380.62873 7.0541582e-08 8.9112169e-08 2.4834406e-08 9.7678171e-08 -380.62873 0 854179 -380.62873 -380.62873 6.1819702e-09 8.4830913e-09 1.0603475e-08 -5.4065527e-10 -380.62873 0 Loop time of 2.14067 on 1 procs for 893 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 = -380.627639501 -380.628732718 -380.628732718 Force two-norm initial, final = 0.692895 1.30134e-11 Force max component initial, final = 0.483415 9.25708e-12 Final line search alpha, max atom move = 1 9.25708e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9022 | 1.9022 | 1.9022 | 0.0 | 88.86 Neigh | 0.04446 | 0.04446 | 0.04446 | 0.0 | 2.08 Comm | 0.05445 | 0.05445 | 0.05445 | 0.0 | 2.54 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.016196 | 0.016196 | 0.016196 | 0.0 | 0.76 Other | | 0.1232 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36050 ave 36050 max 36050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36050 Ave neighs/atom = 310.776 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 : 854179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854179 -380.56309 -380.56309 251.41925 -214.45119 425.62245 543.08647 -380.56309 0 854200 -380.56413 -380.56413 -130.52189 -196.99233 -134.36775 -60.205582 -380.56413 0 854300 -380.56428 -380.56428 7.0413979 7.540292 1.4903778 12.093524 -380.56428 0 854400 -380.56428 -380.56428 1.3580756 1.1437193 1.4219527 1.5085548 -380.56428 0 854500 -380.56428 -380.56428 -0.0013613514 -0.0054902238 -0.0011789561 0.0025851257 -380.56428 0 854600 -380.56428 -380.56428 -3.0292367e-06 -8.4178738e-06 4.1124703e-07 -1.0810834e-06 -380.56428 0 854700 -380.56428 -380.56428 1.4468044e-09 1.4302783e-08 -6.5154635e-09 -3.4469059e-09 -380.56428 0 854769 -380.56428 -380.56428 2.0038441e-10 3.2032074e-09 1.7728122e-09 -4.3748663e-09 -380.56428 0 Loop time of 1.31736 on 1 procs for 590 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 = -380.563089089 -380.564280201 -380.564280201 Force two-norm initial, final = 0.638994 6.32025e-12 Force max component initial, final = 0.47421 3.81978e-12 Final line search alpha, max atom move = 1 3.81978e-12 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1326 | 1.1326 | 1.1326 | 0.0 | 85.98 Neigh | 0.069028 | 0.069028 | 0.069028 | 0.0 | 5.24 Comm | 0.025976 | 0.025976 | 0.025976 | 0.0 | 1.97 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.05 Other | | 0.08881 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36062 ave 36062 max 36062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36062 Ave neighs/atom = 310.879 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 : 854769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854769 -380.50053 -380.50053 68.728732 -536.58619 302.35679 440.41559 -380.50053 0 854800 -380.50132 -380.50132 -7.560629 3.3161808 -23.350755 -2.6473131 -380.50132 0 854900 -380.50141 -380.50141 1.930755 -4.4050426 7.8887865 2.3085213 -380.50141 0 855000 -380.50141 -380.50141 -1.1258549 0.8925594 -6.3205938 2.0504698 -380.50141 0 855100 -380.50141 -380.50141 -0.15382735 0.090832156 -0.15338185 -0.39893237 -380.50141 0 855200 -380.50141 -380.50141 0.00070392907 -0.00024832064 -0.00064083404 0.0030009419 -380.50141 0 855300 -380.50141 -380.50141 1.8751429e-06 1.2564944e-05 -2.1199219e-05 1.4259704e-05 -380.50141 0 855304 -380.50141 -380.50141 3.6340071e-05 0.00020234106 -0.00015280739 5.9486537e-05 -380.50141 0 Loop time of 1.08174 on 1 procs for 535 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 = -380.500531696 -380.501410313 -380.501410313 Force two-norm initial, final = 0.665892 2.29454e-07 Force max component initial, final = 0.468628 1.76797e-07 Final line search alpha, max atom move = 1 1.76797e-07 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9469 | 0.9469 | 0.9469 | 0.0 | 87.53 Neigh | 0.047327 | 0.047327 | 0.047327 | 0.0 | 4.38 Comm | 0.023167 | 0.023167 | 0.023167 | 0.0 | 2.14 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.05 Other | | 0.06367 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36002 ave 36002 max 36002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36002 Ave neighs/atom = 310.362 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 : 855304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855304 -380.44801 -380.44801 16.288096 -495.05627 195.70085 348.21971 -380.44801 0 855400 -380.44855 -380.44855 0.39531626 -11.714419 1.2195578 11.68081 -380.44855 0 855500 -380.44858 -380.44858 0.011182084 -0.070102938 0.10855602 -0.0049068309 -380.44858 0 855600 -380.44858 -380.44858 0.057109874 0.16150484 0.39131918 -0.3814944 -380.44858 0 855700 -380.44858 -380.44858 0.0047286039 0.0045779853 0.0047393047 0.0048685218 -380.44858 0 855800 -380.44858 -380.44858 7.9736865e-05 -0.0010202082 -7.8147985e-05 0.0013375668 -380.44858 0 855900 -380.44858 -380.44858 0.00010174915 0.00027998223 -1.6833117e-05 4.2098335e-05 -380.44858 0 855909 -380.44858 -380.44858 -2.0426133e-06 -1.5641557e-05 -1.5578313e-05 2.509203e-05 -380.44858 0 Loop time of 1.45698 on 1 procs for 605 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 = -380.448005842 -380.448575449 -380.448575449 Force two-norm initial, final = 0.558736 4.14923e-08 Force max component initial, final = 0.432395 2.19118e-08 Final line search alpha, max atom move = 1 2.19118e-08 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1736 | 1.1736 | 1.1736 | 0.0 | 80.55 Neigh | 0.15659 | 0.15659 | 0.15659 | 0.0 | 10.75 Comm | 0.030678 | 0.030678 | 0.030678 | 0.0 | 2.11 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.05 Other | | 0.09523 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35986 ave 35986 max 35986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35986 Ave neighs/atom = 310.224 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 : 855909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855909 -380.41553 -380.41553 6.9937622 -291.53342 87.068411 225.4463 -380.41553 0 856000 -380.41576 -380.41576 0.22322456 -0.57323018 -1.7923113 3.0352152 -380.41576 0 856100 -380.41576 -380.41576 -1.1574906 -1.5038043 -1.0179663 -0.95070124 -380.41576 0 856200 -380.41576 -380.41576 -0.47901847 -0.46082621 -0.78961057 -0.18661864 -380.41576 0 856300 -380.41576 -380.41576 0.14785204 0.042280769 0.12715568 0.27411966 -380.41576 0 856400 -380.41576 -380.41576 -0.0018014022 -0.0012452603 -0.001165971 -0.0029929754 -380.41576 0 856500 -380.41576 -380.41576 -0.0013312733 -0.0011675186 -0.0014024801 -0.0014238211 -380.41576 0 856600 -380.41576 -380.41576 -5.1792586e-06 -7.5911905e-06 -9.373173e-06 1.4265878e-06 -380.41576 0 856652 -380.41576 -380.41576 -6.1908019e-06 -7.7155229e-06 -7.4345165e-06 -3.4223664e-06 -380.41576 0 Loop time of 1.62054 on 1 procs for 743 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 = -380.415528809 -380.415756242 -380.415756242 Force two-norm initial, final = 0.332625 9.86624e-09 Force max component initial, final = 0.254646 6.74072e-09 Final line search alpha, max atom move = 1 6.74072e-09 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4622 | 1.4622 | 1.4622 | 0.0 | 90.23 Neigh | 0.026157 | 0.026157 | 0.026157 | 0.0 | 1.61 Comm | 0.032324 | 0.032324 | 0.032324 | 0.0 | 1.99 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.05 Other | | 0.09881 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 856652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856652 -380.40912 -380.40912 -5.7909775 -46.645879 -27.249903 56.522849 -380.40912 0 856700 -380.40915 -380.40915 0.3696881 0.2650807 5.0075835 -4.1635999 -380.40915 0 856800 -380.40916 -380.40916 3.842162 5.793292 1.4859504 4.2472435 -380.40916 0 856900 -380.40916 -380.40916 -0.38952223 0.6424454 -1.898961 0.087948912 -380.40916 0 857000 -380.40916 -380.40916 1.5323418 1.4020222 1.3831168 1.8118865 -380.40916 0 857100 -380.40916 -380.40916 0.15925483 0.16847426 0.19841804 0.11087221 -380.40916 0 857200 -380.40916 -380.40916 0.014325924 0.0088923584 0.051518512 -0.017433098 -380.40916 0 857300 -380.40916 -380.40916 0.02669814 0.0094557711 0.055242194 0.015396456 -380.40916 0 857400 -380.40916 -380.40916 0.014702569 0.012207244 0.015580657 0.016319808 -380.40916 0 857500 -380.40916 -380.40916 0.00089804695 -0.0028276448 0.001265963 0.0042558226 -380.40916 0 857600 -380.40916 -380.40916 0.0013821466 0.0011653453 0.0016373518 0.0013437427 -380.40916 0 857700 -380.40916 -380.40916 5.4174576e-05 4.5203147e-05 6.444889e-05 5.287169e-05 -380.40916 0 857733 -380.40916 -380.40916 5.9584461e-07 2.8387945e-06 1.5050015e-06 -2.5562621e-06 -380.40916 0 Loop time of 3.04458 on 1 procs for 1081 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 = -380.409124637 -380.409157455 -380.409157455 Force two-norm initial, final = 0.0696258 2.0897e-08 Force max component initial, final = 0.0493728 4.52348e-09 Final line search alpha, max atom move = 1 4.52348e-09 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7428 | 2.7428 | 2.7428 | 0.0 | 90.09 Neigh | 0.022913 | 0.022913 | 0.022913 | 0.0 | 0.75 Comm | 0.05222 | 0.05222 | 0.05222 | 0.0 | 1.72 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.01 Modify | 0.0013313 | 0.0013313 | 0.0013313 | 0.0 | 0.04 Other | | 0.2251 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857733 -380.42896 -380.42896 -33.444056 191.02564 -143.92317 -147.43465 -380.42896 0 857800 -380.42913 -380.42913 -7.7645062 -4.7800731 -8.642262 -9.8711837 -380.42913 0 857900 -380.42914 -380.42914 -5.2950116 -2.2570248 -3.9299053 -9.6981046 -380.42914 0 858000 -380.42914 -380.42914 0.39047525 -1.2728302 -1.8198063 4.2640623 -380.42914 0 858100 -380.42914 -380.42914 0.12898179 0.41012526 -0.19867386 0.17549397 -380.42914 0 858169 -380.42914 -380.42914 -0.031669544 -0.038400613 -0.040305638 -0.016302381 -380.42914 0 Loop time of 1.33245 on 1 procs for 436 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 = -380.428964965 -380.429139739 -380.429139739 Force two-norm initial, final = 0.248251 7.44211e-05 Force max component initial, final = 0.166861 3.5208e-05 Final line search alpha, max atom move = 1 3.5208e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1401 | 1.1401 | 1.1401 | 0.0 | 85.56 Neigh | 0.07053 | 0.07053 | 0.07053 | 0.0 | 5.29 Comm | 0.020819 | 0.020819 | 0.020819 | 0.0 | 1.56 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.04 Other | | 0.1003 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 858169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858169 -380.4699 -380.4699 -84.57552 370.45493 -260.82656 -363.35492 -380.4699 0 858200 -380.47043 -380.47043 -22.845825 -28.753158 -19.196907 -20.587409 -380.47043 0 858300 -380.47052 -380.47052 4.0535205 19.849521 -10.648869 2.9599102 -380.47052 0 858400 -380.47052 -380.47052 -0.99234398 -1.308849 -3.7546725 2.0864895 -380.47052 0 858500 -380.47052 -380.47052 0.69736157 0.89089213 0.76911638 0.4320762 -380.47052 0 858600 -380.47052 -380.47052 -0.041847026 -0.075353424 -0.025629568 -0.024558085 -380.47052 0 858700 -380.47052 -380.47052 -0.00071762547 -0.00045723413 -0.00073980866 -0.00095583363 -380.47052 0 858800 -380.47052 -380.47052 -4.058252e-06 -1.2491282e-05 -3.5127859e-05 3.5444385e-05 -380.47052 0 858900 -380.47052 -380.47052 1.4917692e-07 9.8137045e-07 -3.7249794e-07 -1.6134174e-07 -380.47052 0 858976 -380.47052 -380.47052 -7.2385077e-09 -8.4054198e-09 -5.4181692e-09 -7.8919342e-09 -380.47052 0 Loop time of 2.50505 on 1 procs for 807 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 = -380.469898564 -380.470524779 -380.470524779 Force two-norm initial, final = 0.511867 1.76358e-11 Force max component initial, final = 0.323578 7.33923e-12 Final line search alpha, max atom move = 1 7.33923e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0435 | 2.0435 | 2.0435 | 0.0 | 81.58 Neigh | 0.2128 | 0.2128 | 0.2128 | 0.0 | 8.49 Comm | 0.074688 | 0.074688 | 0.074688 | 0.0 | 2.98 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.0010417 | 0.0010417 | 0.0010417 | 0.0 | 0.04 Other | | 0.1728 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 Neighbor list builds = 142 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858976 -380.52404 -380.52404 -206.1467 343.27357 -384.75151 -576.96217 -380.52404 0 859000 -380.52507 -380.52507 -8.08271 5.0143862 -7.9267305 -21.335786 -380.52507 0 859100 -380.52526 -380.52526 -4.7467929 -0.86151191 -4.3530727 -9.0257941 -380.52526 0 859200 -380.52526 -380.52526 -0.012986793 -0.087162941 0.24187554 -0.19367298 -380.52526 0 859300 -380.52526 -380.52526 0.12226974 0.046437859 0.15116283 0.16920855 -380.52526 0 859400 -380.52526 -380.52526 -0.00013684353 -0.0095486488 0.0020704449 0.0070676733 -380.52526 0 859500 -380.52526 -380.52526 1.2081208e-06 -2.9985713e-05 4.3332757e-05 -9.7226817e-06 -380.52526 0 859600 -380.52526 -380.52526 -1.6311871e-07 1.6822632e-07 -2.9963802e-07 -3.5794442e-07 -380.52526 0 859682 -380.52526 -380.52526 -1.5423931e-09 -6.6623802e-10 -2.8159241e-09 -1.1450171e-09 -380.52526 0 Loop time of 1.45911 on 1 procs for 706 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 = -380.524036953 -380.525259476 -380.525259476 Force two-norm initial, final = 0.683077 8.68565e-12 Force max component initial, final = 0.503907 2.45935e-12 Final line search alpha, max atom move = 1 2.45935e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2297 | 1.2297 | 1.2297 | 0.0 | 84.28 Neigh | 0.095814 | 0.095814 | 0.095814 | 0.0 | 6.57 Comm | 0.045367 | 0.045367 | 0.045367 | 0.0 | 3.11 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.05 Other | | 0.08726 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 859682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859682 -380.58573 -380.58573 -423.93805 -0.20163815 -523.42609 -748.18641 -380.58573 0 859700 -380.5872 -380.5872 151.54223 158.45623 179.56546 116.60501 -380.5872 0 859800 -380.58743 -380.58743 -9.9138113 -2.8349886 -13.650733 -13.255713 -380.58743 0 859900 -380.58744 -380.58744 -0.20825964 -4.4740884 0.78192244 3.0673871 -380.58744 0 860000 -380.58744 -380.58744 -0.63054702 -0.302453 0.16264793 -1.751836 -380.58744 0 860100 -380.58744 -380.58744 -0.011386353 -0.043046189 -0.07074379 0.07963092 -380.58744 0 860200 -380.58744 -380.58744 -0.00099230914 -0.0019170299 -0.00049894939 -0.0005609481 -380.58744 0 860300 -380.58744 -380.58744 -4.7529411e-06 -7.9004461e-06 -8.9229866e-06 2.5646095e-06 -380.58744 0 860400 -380.58744 -380.58744 -5.7565457e-08 -4.7888477e-08 -6.5876668e-08 -5.8931224e-08 -380.58744 0 860437 -380.58744 -380.58744 -6.8901241e-09 -2.3159097e-07 3.035994e-07 -9.2678804e-08 -380.58744 0 Loop time of 1.48193 on 1 procs for 755 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 = -380.585729014 -380.587438445 -380.587438445 Force two-norm initial, final = 0.807461 3.49486e-10 Force max component initial, final = 0.653339 2.65074e-10 Final line search alpha, max atom move = 1 2.65074e-10 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3052 | 1.3052 | 1.3052 | 0.0 | 88.07 Neigh | 0.052111 | 0.052111 | 0.052111 | 0.0 | 3.52 Comm | 0.032396 | 0.032396 | 0.032396 | 0.0 | 2.19 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.05 Other | | 0.09125 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 860437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860437 -380.64872 -380.64872 -473.66771 -122.76744 -623.88062 -674.35509 -380.64872 0 860500 -380.64985 -380.64985 3.7264326 20.218585 -10.707011 1.6677232 -380.64985 0 860600 -380.64988 -380.64988 2.3499439 2.4783524 1.4566055 3.1148738 -380.64988 0 860700 -380.64988 -380.64988 2.5533794 0.0075834092 1.5458209 6.1067337 -380.64988 0 860800 -380.64988 -380.64988 0.0024051648 -0.054359343 0.017017877 0.044556961 -380.64988 0 860900 -380.64988 -380.64988 0.13166353 0.05168899 0.044967553 0.29833405 -380.64988 0 861000 -380.64988 -380.64988 0.041528934 0.032410841 0.0018021473 0.090373814 -380.64988 0 861098 -380.64988 -380.64988 0.023022072 0.0039169884 0.082886155 -0.017736926 -380.64988 0 Loop time of 1.31905 on 1 procs for 661 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 = -380.648716166 -380.649879198 -380.649879198 Force two-norm initial, final = 0.816144 7.87883e-05 Force max component initial, final = 0.588693 7.23518e-05 Final line search alpha, max atom move = 1 7.23518e-05 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1453 | 1.1453 | 1.1453 | 0.0 | 86.83 Neigh | 0.062874 | 0.062874 | 0.062874 | 0.0 | 4.77 Comm | 0.029708 | 0.029708 | 0.029708 | 0.0 | 2.25 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.06 Other | | 0.08025 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 861098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861098 -380.69909 -380.69909 -348.64743 50.225134 -651.87463 -444.29279 -380.69909 0 861100 -380.69921 -380.69921 -12.564077 -42.792089 -7.5176112 12.617468 -380.69921 0 861200 -380.69957 -380.69957 0.50869806 7.7740934 2.6168198 -8.864819 -380.69957 0 861300 -380.69957 -380.69957 -0.29820124 0.016470099 -0.14263174 -0.76844208 -380.69957 0 861400 -380.69957 -380.69957 -0.10691648 -0.09845883 -0.13875073 -0.083539872 -380.69957 0 861500 -380.69957 -380.69957 2.0052556e-05 0.00013563871 0.00011665089 -0.00019213193 -380.69957 0 861600 -380.69957 -380.69957 8.7193623e-08 1.3408041e-06 -3.6855897e-06 2.6063665e-06 -380.69957 0 861700 -380.69957 -380.69957 3.4132345e-09 2.4075369e-09 8.0696597e-09 -2.374931e-10 -380.69957 0 861753 -380.69957 -380.69957 1.3802527e-08 1.0330287e-08 1.6618895e-08 1.4458399e-08 -380.69957 0 Loop time of 1.17976 on 1 procs for 655 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 = -380.699087016 -380.699570531 -380.699570531 Force two-norm initial, final = 0.692507 2.19801e-11 Force max component initial, final = 0.568897 1.45051e-11 Final line search alpha, max atom move = 1 1.45051e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0106 | 1.0106 | 1.0106 | 0.0 | 85.66 Neigh | 0.049407 | 0.049407 | 0.049407 | 0.0 | 4.19 Comm | 0.027476 | 0.027476 | 0.027476 | 0.0 | 2.33 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.06 Other | | 0.09143 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 861753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861753 -380.72591 -380.72591 -176.13235 299.647 -613.41337 -214.63068 -380.72591 0 861800 -380.72615 -380.72615 -1.9483782 0.25657977 -0.313719 -5.7879955 -380.72615 0 861900 -380.72615 -380.72615 0.59083598 -0.67213569 0.60024354 1.8444001 -380.72615 0 862000 -380.72615 -380.72615 -0.64928169 0.26846469 -0.33629435 -1.8800154 -380.72615 0 862100 -380.72615 -380.72615 -0.38078164 -0.36833163 -0.590192 -0.1838213 -380.72615 0 862200 -380.72615 -380.72615 0.10106507 0.12901699 0.035474825 0.1387034 -380.72615 0 862300 -380.72615 -380.72615 0.0008302598 0.0012147467 0.0045182884 -0.0032422557 -380.72615 0 862400 -380.72615 -380.72615 3.91094e-05 0.00013620341 -0.00030296714 0.00028409194 -380.72615 0 862500 -380.72615 -380.72615 4.0325717e-08 6.4667604e-08 3.6080937e-08 2.022861e-08 -380.72615 0 862600 -380.72615 -380.72615 1.9484804e-09 -3.314684e-08 2.0216982e-08 1.8775298e-08 -380.72615 0 862666 -380.72615 -380.72615 4.7861875e-09 4.8796108e-09 4.171635e-09 5.3073167e-09 -380.72615 0 Loop time of 1.95155 on 1 procs for 913 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 = -380.725907233 -380.726150772 -380.726150772 Force two-norm initial, final = 0.625056 7.67868e-12 Force max component initial, final = 0.535216 4.63043e-12 Final line search alpha, max atom move = 1 4.63043e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.728 | 1.728 | 1.728 | 0.0 | 88.54 Neigh | 0.015158 | 0.015158 | 0.015158 | 0.0 | 0.78 Comm | 0.038642 | 0.038642 | 0.038642 | 0.0 | 1.98 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.0010996 | 0.0010996 | 0.0010996 | 0.0 | 0.06 Other | | 0.1684 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 862666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862666 -380.72404 -380.72404 9.7807399 545.04219 -529.15653 13.45656 -380.72404 0 862700 -380.72426 -380.72426 -3.0812313 -8.1981553 0.092924384 -1.138463 -380.72426 0 862800 -380.72426 -380.72426 0.15697294 -0.44219951 -0.34668855 1.2598069 -380.72426 0 862900 -380.72426 -380.72426 -0.54618735 -0.49531893 -0.42970559 -0.71353753 -380.72426 0 863000 -380.72426 -380.72426 0.056478497 0.036915462 0.030945356 0.10157467 -380.72426 0 863100 -380.72426 -380.72426 -0.031915267 0.0057113767 -0.048042324 -0.053414852 -380.72426 0 863200 -380.72426 -380.72426 -0.0024128935 -0.0018906621 -0.0028015512 -0.0025464672 -380.72426 0 863300 -380.72426 -380.72426 -0.00035054073 -0.0012910413 -0.000154864 0.00039428315 -380.72426 0 863400 -380.72426 -380.72426 6.7199962e-05 -0.0001345151 -0.00012659698 0.00046271196 -380.72426 0 863441 -380.72426 -380.72426 -5.1361877e-06 -4.9574575e-06 -5.3433193e-06 -5.1077863e-06 -380.72426 0 Loop time of 1.73667 on 1 procs for 775 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.724042954 -380.724262443 -380.724262443 Force two-norm initial, final = 0.662992 7.95163e-09 Force max component initial, final = 0.475509 4.6636e-09 Final line search alpha, max atom move = 1 4.6636e-09 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5261 | 1.5261 | 1.5261 | 0.0 | 87.87 Neigh | 0.050107 | 0.050107 | 0.050107 | 0.0 | 2.89 Comm | 0.031407 | 0.031407 | 0.031407 | 0.0 | 1.81 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.05 Other | | 0.1279 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 863441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863441 -380.69137 -380.69137 170.46019 706.6208 -426.46698 231.22675 -380.69137 0 863500 -380.69169 -380.69169 8.1037895 4.4461209 16.703729 3.161518 -380.69169 0 863600 -380.6917 -380.6917 2.0071167 2.2457078 -0.42670062 4.202343 -380.6917 0 863700 -380.6917 -380.6917 -0.45125022 -0.78053347 -0.23410562 -0.33911156 -380.6917 0 863800 -380.6917 -380.6917 -0.00012963162 0.0060542768 -0.0065612492 0.00011807747 -380.6917 0 863900 -380.6917 -380.6917 2.9267419e-05 4.3132728e-05 0.00024555652 -0.00020088699 -380.6917 0 864000 -380.6917 -380.6917 3.7692534e-08 -9.2536821e-08 -6.4734461e-08 2.7034889e-07 -380.6917 0 864064 -380.6917 -380.6917 3.790103e-08 6.0465556e-08 4.3653654e-08 9.5838812e-09 -380.6917 0 Loop time of 1.27082 on 1 procs for 623 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 = -380.691370162 -380.691698781 -380.691698781 Force two-norm initial, final = 0.748363 6.95145e-11 Force max component initial, final = 0.616477 5.2733e-11 Final line search alpha, max atom move = 1 5.2733e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1402 | 1.1402 | 1.1402 | 0.0 | 89.72 Neigh | 0.018914 | 0.018914 | 0.018914 | 0.0 | 1.49 Comm | 0.027657 | 0.027657 | 0.027657 | 0.0 | 2.18 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.06 Other | | 0.08311 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 864064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864064 -380.62721 -380.62721 264.66246 715.96229 -328.57035 406.59544 -380.62721 0 864100 -380.62769 -380.62769 -6.1427857 -15.727037 12.2042 -14.905521 -380.62769 0 864200 -380.62771 -380.62771 -0.079664003 1.8302961 0.045236947 -2.114525 -380.62771 0 864300 -380.62771 -380.62771 0.19903749 0.27354589 0.16364202 0.15992456 -380.62771 0 864400 -380.62771 -380.62771 0.027210612 -0.0021766142 0.047474573 0.036333877 -380.62771 0 864444 -380.62771 -380.62771 -0.010809867 -0.0018093945 -0.021184812 -0.009435393 -380.62771 0 Loop time of 0.734724 on 1 procs for 380 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.62720718 -380.627710519 -380.627710519 Force two-norm initial, final = 0.775192 2.06768e-05 Force max component initial, final = 0.624694 1.84944e-05 Final line search alpha, max atom move = 1 1.84944e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63993 | 0.63993 | 0.63993 | 0.0 | 87.10 Neigh | 0.024961 | 0.024961 | 0.024961 | 0.0 | 3.40 Comm | 0.017839 | 0.017839 | 0.017839 | 0.0 | 2.43 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.06 Other | | 0.05147 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 864444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864444 -380.53206 -380.53206 283.12542 586.00469 -249.70639 513.07796 -380.53206 0 864500 -380.53275 -380.53275 8.9441377 -11.252833 -13.774861 51.860107 -380.53275 0 864600 -380.53277 -380.53277 -0.8386959 -2.2526661 -0.43787649 0.17445492 -380.53277 0 864700 -380.53277 -380.53277 -0.14726081 -0.076847988 -0.053303882 -0.31163054 -380.53277 0 864800 -380.53277 -380.53277 0.0025848035 0.026324227 -0.02054556 0.0019757434 -380.53277 0 864900 -380.53277 -380.53277 -0.00012279501 -0.00020186932 0.00012400783 -0.00029052355 -380.53277 0 865000 -380.53277 -380.53277 -0.00015454588 -0.00014089625 -0.00019642425 -0.00012631715 -380.53277 0 865100 -380.53277 -380.53277 -3.3266094e-07 -1.0909058e-06 -5.8473168e-07 6.7765468e-07 -380.53277 0 865200 -380.53277 -380.53277 -6.862879e-09 -8.7991796e-09 -3.2121405e-09 -8.5773168e-09 -380.53277 0 865292 -380.53277 -380.53277 -3.4992773e-09 -2.6957201e-09 -5.6220217e-10 -7.2399097e-09 -380.53277 0 Loop time of 1.67526 on 1 procs for 848 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.532062451 -380.532772269 -380.532772269 Force two-norm initial, final = 0.717544 7.32118e-12 Force max component initial, final = 0.511391 6.31815e-12 Final line search alpha, max atom move = 1 6.31815e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4657 | 1.4657 | 1.4657 | 0.0 | 87.49 Neigh | 0.049291 | 0.049291 | 0.049291 | 0.0 | 2.94 Comm | 0.039582 | 0.039582 | 0.039582 | 0.0 | 2.36 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.0010359 | 0.0010359 | 0.0010359 | 0.0 | 0.06 Other | | 0.1194 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 63 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865292 -380.40841 -380.40841 236.20951 339.24774 -201.55968 570.94046 -380.40841 0 865300 -380.40908 -380.40908 6.8693298 12.647642 30.710858 -22.75051 -380.40908 0 865400 -380.40947 -380.40947 -2.8914959 -2.0241013 -3.5647996 -3.0855869 -380.40947 0 865500 -380.40947 -380.40947 -0.039098245 0.051945073 1.1299329 -1.2991727 -380.40947 0 865600 -380.40947 -380.40947 0.69658303 0.065401666 0.44307589 1.5812715 -380.40947 0 865700 -380.40947 -380.40947 0.1553529 0.054169235 0.13046032 0.28142915 -380.40947 0 865800 -380.40947 -380.40947 0.0091823589 -0.085737847 -0.048496654 0.16178158 -380.40947 0 865900 -380.40947 -380.40947 0.0022513153 0.0021188757 0.0011999973 0.003435073 -380.40947 0 866000 -380.40947 -380.40947 -2.5131006e-06 -0.00026921271 9.6802323e-05 0.00016487109 -380.40947 0 866100 -380.40947 -380.40947 -9.2090426e-08 2.4963805e-07 -1.8426034e-07 -3.4164899e-07 -380.40947 0 866200 -380.40947 -380.40947 -1.5765697e-09 -1.9299444e-09 -2.5138056e-10 -2.548384e-09 -380.40947 0 866209 -380.40947 -380.40947 3.1687229e-09 3.2122215e-09 1.5866067e-09 4.7073404e-09 -380.40947 0 Loop time of 1.84643 on 1 procs for 917 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 = -380.408413609 -380.409470365 -380.409470365 Force two-norm initial, final = 0.613971 7.58758e-12 Force max component initial, final = 0.498339 4.10845e-12 Final line search alpha, max atom move = 1 4.10845e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.626 | 1.626 | 1.626 | 0.0 | 88.06 Neigh | 0.045067 | 0.045067 | 0.045067 | 0.0 | 2.44 Comm | 0.043235 | 0.043235 | 0.043235 | 0.0 | 2.34 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.02 Modify | 0.0010872 | 0.0010872 | 0.0010872 | 0.0 | 0.06 Other | | 0.1307 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5914 ave 5914 max 5914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866209 -380.26034 -380.26034 122.1084 -49.940472 -203.35854 619.62421 -380.26034 0 866300 -380.26206 -380.26206 -5.0013183 -4.6335587 -0.96685089 -9.4035453 -380.26206 0 866400 -380.26208 -380.26208 -2.2982355 -3.1398796 -4.3223506 0.56752376 -380.26208 0 866500 -380.26209 -380.26209 -2.0728968 -1.9373036 -4.0344112 -0.24697555 -380.26209 0 866600 -380.26209 -380.26209 0.13555601 -0.85859411 0.56293322 0.70232891 -380.26209 0 866700 -380.26209 -380.26209 0.0043158959 0.0021286657 0.023311301 -0.012492279 -380.26209 0 866767 -380.26209 -380.26209 0.0048570388 0.0037473461 0.0068067605 0.0040170097 -380.26209 0 Loop time of 1.22233 on 1 procs for 558 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 = -380.260340713 -380.262091875 -380.262091875 Force two-norm initial, final = 0.586046 7.64889e-06 Force max component initial, final = 0.540931 5.94389e-06 Final line search alpha, max atom move = 1 5.94389e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9983 | 0.9983 | 0.9983 | 0.0 | 81.67 Neigh | 0.10867 | 0.10867 | 0.10867 | 0.0 | 8.89 Comm | 0.036556 | 0.036556 | 0.036556 | 0.0 | 2.99 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.06 Other | | 0.078 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 117 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 : 866767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866767 -380.09332 -380.09332 31.770673 -389.7947 -190.90741 676.01413 -380.09332 0 866800 -380.09607 -380.09607 -4.5200128 -5.5153312 12.420494 -20.465201 -380.09607 0 866900 -380.09627 -380.09627 -10.597883 -7.0401041 -16.814525 -7.9390213 -380.09627 0 867000 -380.09627 -380.09627 1.1277188 8.8965095 -8.0998502 2.5864971 -380.09627 0 867100 -380.09627 -380.09627 -0.017389025 -0.00051078576 -0.00076476816 -0.050891521 -380.09627 0 867200 -380.09627 -380.09627 0.0010184543 0.0020023966 0.0030810168 -0.0020280504 -380.09627 0 867300 -380.09627 -380.09627 0.0002489294 0.00026897461 0.00025992137 0.00021789223 -380.09627 0 867400 -380.09627 -380.09627 7.5960256e-06 -3.0212051e-05 9.0055467e-06 4.3994581e-05 -380.09627 0 867500 -380.09627 -380.09627 2.2292728e-06 2.2095871e-06 2.6446986e-06 1.8335328e-06 -380.09627 0 867503 -380.09627 -380.09627 -2.3644305e-06 -1.9510398e-06 -2.0018138e-06 -3.140438e-06 -380.09627 0 Loop time of 1.37568 on 1 procs for 736 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.093316668 -380.096274939 -380.096274939 Force two-norm initial, final = 0.721273 3.67715e-09 Force max component initial, final = 0.590245 2.74105e-09 Final line search alpha, max atom move = 1 2.74105e-09 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2042 | 1.2042 | 1.2042 | 0.0 | 87.54 Neigh | 0.043468 | 0.043468 | 0.043468 | 0.0 | 3.16 Comm | 0.032067 | 0.032067 | 0.032067 | 0.0 | 2.33 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.06 Other | | 0.09494 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 867503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867503 -379.91693 -379.91693 53.419234 -472.34913 -93.773429 726.38026 -379.91693 0 867600 -379.92144 -379.92144 -68.613838 -69.139364 -100.57905 -36.123105 -379.92144 0 867700 -379.92146 -379.92146 0.98907544 1.2049412 0.61444913 1.147836 -379.92146 0 867800 -379.92146 -379.92146 0.018386207 0.093359321 -0.33282893 0.29462822 -379.92146 0 867900 -379.92146 -379.92146 0.14169681 0.17254977 0.1212606 0.13128008 -379.92146 0 868000 -379.92146 -379.92146 0.00069234362 0.00055489929 0.0011920766 0.00033005495 -379.92146 0 868100 -379.92146 -379.92146 6.4567381e-05 6.2897855e-05 6.2639241e-05 6.8165046e-05 -379.92146 0 868200 -379.92146 -379.92146 2.1091252e-06 2.2909604e-06 1.2135492e-06 2.822866e-06 -379.92146 0 868300 -379.92146 -379.92146 -1.6447457e-08 -2.3165135e-08 -3.8102138e-08 1.1924902e-08 -379.92146 0 868382 -379.92146 -379.92146 1.8644393e-09 9.4976684e-10 -1.9253667e-10 4.8360878e-09 -379.92146 0 Loop time of 1.45423 on 1 procs for 879 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 = -379.916928597 -379.921459385 -379.921459385 Force two-norm initial, final = 0.787836 5.24638e-12 Force max component initial, final = 0.634317 4.22184e-12 Final line search alpha, max atom move = 1 4.22184e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2677 | 1.2677 | 1.2677 | 0.0 | 87.17 Neigh | 0.05723 | 0.05723 | 0.05723 | 0.0 | 3.94 Comm | 0.034689 | 0.034689 | 0.034689 | 0.0 | 2.39 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.06 Other | | 0.09351 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 868382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868382 -379.74363 -379.74363 121.38254 -393.43379 18.1922 739.3892 -379.74363 0 868400 -379.74815 -379.74815 36.175723 109.72016 -8.1611179 6.9681242 -379.74815 0 868500 -379.74945 -379.74945 8.7636688 7.6774507 14.006798 4.6067574 -379.74945 0 868600 -379.74947 -379.74947 -3.0697928 -5.6737916 -4.6994046 1.1638177 -379.74947 0 868700 -379.74947 -379.74947 -0.084042139 0.10401476 -0.78624974 0.43010856 -379.74947 0 868800 -379.74947 -379.74947 -0.0028356414 -0.0013125668 -0.0036550175 -0.00353934 -379.74947 0 868900 -379.74947 -379.74947 -1.3135405e-06 1.0732089e-06 1.1192709e-05 -1.620654e-05 -379.74947 0 869000 -379.74947 -379.74947 -1.1543079e-06 -3.96733e-07 -1.0894048e-06 -1.976786e-06 -379.74947 0 869100 -379.74947 -379.74947 -8.450953e-09 -7.4012034e-09 -5.3554023e-09 -1.2596253e-08 -379.74947 0 869130 -379.74947 -379.74947 1.0048814e-09 -5.639487e-09 4.3096569e-09 4.3444743e-09 -379.74947 0 Loop time of 1.2539 on 1 procs for 748 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 = -379.743632283 -379.749467621 -379.749467621 Force two-norm initial, final = 0.766113 8.99806e-12 Force max component initial, final = 0.64585 4.93007e-12 Final line search alpha, max atom move = 1 4.93007e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0732 | 1.0732 | 1.0732 | 0.0 | 85.59 Neigh | 0.07048 | 0.07048 | 0.07048 | 0.0 | 5.62 Comm | 0.030495 | 0.030495 | 0.030495 | 0.0 | 2.43 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.06 Other | | 0.07874 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 869130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869130 -379.74959 -379.74959 -0.12156822 -0.19251441 0.39072484 -0.5629151 -379.74959 0 869168 -379.74959 -379.74959 0.017517366 -0.035971701 0.12290416 -0.034380364 -379.74959 0 Loop time of 0.0666151 on 1 procs for 38 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.749588557 -379.74958856 -379.74958856 Force two-norm initial, final = 0.000635547 0.000116152 Force max component initial, final = 0.000491906 0.0001074 Final line search alpha, max atom move = 1 0.0001074 Iterations, force evaluations = 38 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060423 | 0.060423 | 0.060423 | 0.0 | 90.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015447 | 0.0015447 | 0.0015447 | 0.0 | 2.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.06 Other | | 0.004605 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35903 ave 35903 max 35903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35903 Ave neighs/atom = 309.509 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 : 869168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869168 -379.58447 -379.58447 171.0196 -269.96335 69.539122 713.48303 -379.58447 0 869200 -379.59009 -379.59009 -3.3436465 20.763705 21.598029 -52.392673 -379.59009 0 869300 -379.59067 -379.59067 0.13806989 -19.926215 -15.927784 36.268209 -379.59067 0 869400 -379.59068 -379.59068 2.4866477 2.8285049 1.6603066 2.9711316 -379.59068 0 869500 -379.59068 -379.59068 0.065877151 -2.4850592 0.90892621 1.7737644 -379.59068 0 869600 -379.59068 -379.59068 0.0062952528 -0.052646092 0.037395833 0.034136017 -379.59068 0 869700 -379.59068 -379.59068 0.00024119363 0.00056460269 -0.00018943274 0.00034841095 -379.59068 0 869800 -379.59068 -379.59068 1.4278104e-05 1.9692125e-06 1.0396019e-05 3.046908e-05 -379.59068 0 869868 -379.59068 -379.59068 -8.9470307e-09 -1.689195e-08 -5.7388209e-09 -4.2103209e-09 -379.59068 0 Loop time of 1.26475 on 1 procs for 700 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 = -379.584465843 -379.590682386 -379.590682386 Force two-norm initial, final = 0.707488 4.40309e-11 Force max component initial, final = 0.623481 1.47734e-11 Final line search alpha, max atom move = 1 1.47734e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.039 | 1.039 | 1.039 | 0.0 | 82.15 Neigh | 0.11442 | 0.11442 | 0.11442 | 0.0 | 9.05 Comm | 0.032664 | 0.032664 | 0.032664 | 0.0 | 2.58 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.07 Other | | 0.07765 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35903 ave 35903 max 35903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35903 Ave neighs/atom = 309.509 Neighbor list builds = 160 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869868 -379.44594 -379.44594 170.81235 -171.00011 14.901551 668.53561 -379.44594 0 869900 -379.45102 -379.45102 45.828013 -10.331497 -62.346887 210.16242 -379.45102 0 870000 -379.45149 -379.45149 1.9801781 3.2415007 4.1036331 -1.4045995 -379.45149 0 870100 -379.45149 -379.45149 2.298353 -0.15787062 3.7616788 3.2912507 -379.45149 0 870200 -379.45149 -379.45149 1.2146249 -0.83137854 3.8803266 0.59492666 -379.45149 0 870300 -379.45149 -379.45149 0.83979513 0.93778792 0.20481496 1.3767825 -379.45149 0 870400 -379.45149 -379.45149 -0.023953683 -0.093257306 0.10968362 -0.088287363 -379.45149 0 870500 -379.45149 -379.45149 -0.024716008 -0.071590656 0.065044017 -0.067601386 -379.45149 0 870600 -379.45149 -379.45149 -0.0003809222 -0.002739591 -0.0059987441 0.0075955686 -379.45149 0 870700 -379.45149 -379.45149 -3.0973452e-05 6.4321486e-05 3.0223468e-05 -0.00018746531 -379.45149 0 870800 -379.45149 -379.45149 -1.2749325e-08 -2.5506574e-07 1.6515257e-07 5.1665192e-08 -379.45149 0 870900 -379.45149 -379.45149 -1.2433241e-09 -2.1288314e-09 7.7595287e-10 -2.3770938e-09 -379.45149 0 870921 -379.45149 -379.45149 1.4565188e-09 -1.3086573e-09 1.7030629e-09 3.9751509e-09 -379.45149 0 Loop time of 1.76995 on 1 procs for 1053 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.44593706 -379.45149249 -379.45149249 Force two-norm initial, final = 0.638555 4.26271e-12 Force max component initial, final = 0.584504 3.47523e-12 Final line search alpha, max atom move = 1 3.47523e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5627 | 1.5627 | 1.5627 | 0.0 | 88.29 Neigh | 0.048614 | 0.048614 | 0.048614 | 0.0 | 2.75 Comm | 0.041295 | 0.041295 | 0.041295 | 0.0 | 2.33 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.02 Modify | 0.0011809 | 0.0011809 | 0.0011809 | 0.0 | 0.07 Other | | 0.1159 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35887 ave 35887 max 35887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35887 Ave neighs/atom = 309.371 Neighbor list builds = 65 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870921 -379.33102 -379.33102 128.20451 -130.37482 -111.48779 626.47614 -379.33102 0 871000 -379.33531 -379.33531 21.0908 1.9045749 10.633342 50.734484 -379.33531 0 871100 -379.33541 -379.33541 14.169901 -8.0517425 22.23318 28.328264 -379.33541 0 871200 -379.33542 -379.33542 0.44537198 1.1615723 -0.54135683 0.71590044 -379.33542 0 871300 -379.33542 -379.33542 0.039468774 -0.0092830975 0.035446647 0.092242774 -379.33542 0 871400 -379.33542 -379.33542 0.00768234 0.0073304045 0.028061602 -0.012344987 -379.33542 0 871500 -379.33542 -379.33542 0.14019796 0.18905178 0.12209273 0.10944937 -379.33542 0 871600 -379.33542 -379.33542 0.0040073521 -0.0011384427 0.0034988051 0.009661694 -379.33542 0 871700 -379.33542 -379.33542 -0.00094709961 -0.00078695158 -0.0015765075 -0.00047783969 -379.33542 0 871777 -379.33542 -379.33542 4.3420179e-05 4.8309698e-05 4.1325148e-05 4.0625689e-05 -379.33542 0 Loop time of 1.50282 on 1 procs for 856 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 = -379.331023464 -379.335419733 -379.335419733 Force two-norm initial, final = 0.59389 6.78311e-08 Force max component initial, final = 0.548016 4.22841e-08 Final line search alpha, max atom move = 1 4.22841e-08 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2653 | 1.2653 | 1.2653 | 0.0 | 84.20 Neigh | 0.10452 | 0.10452 | 0.10452 | 0.0 | 6.95 Comm | 0.03824 | 0.03824 | 0.03824 | 0.0 | 2.54 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 0.06 Other | | 0.0936 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35829 ave 35829 max 35829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35829 Ave neighs/atom = 308.871 Neighbor list builds = 152 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871777 -379.2407 -379.2407 64.177553 -188.30291 -204.27726 585.11283 -379.2407 0 871800 -379.24326 -379.24326 24.104943 -17.141998 47.351736 42.10509 -379.24326 0 871900 -379.2438 -379.2438 5.7053592 25.716498 1.0758407 -9.6762606 -379.2438 0 872000 -379.24383 -379.24383 0.13081417 1.4125604 -4.182576 3.162458 -379.24383 0 872100 -379.24383 -379.24383 -0.87819889 -1.2868227 -0.25965312 -1.0881209 -379.24383 0 872200 -379.24383 -379.24383 -0.016474982 0.015489828 -0.06894771 0.004032937 -379.24383 0 872300 -379.24383 -379.24383 -1.7067298e-05 0.00042288953 -0.00017633889 -0.00029775254 -379.24383 0 872400 -379.24383 -379.24383 -2.727836e-06 -4.1642948e-06 -5.6639588e-06 1.6447456e-06 -379.24383 0 872500 -379.24383 -379.24383 9.1062072e-09 -2.441121e-08 4.0639744e-08 1.1090087e-08 -379.24383 0 872600 -379.24383 -379.24383 5.3128653e-08 4.7239436e-08 3.7038187e-08 7.5108335e-08 -379.24383 0 872700 -379.24383 -379.24383 1.1808072e-08 -1.7792692e-09 2.8085739e-08 9.1177456e-09 -379.24383 0 872734 -379.24383 -379.24383 6.5591223e-09 1.7951816e-08 2.2956944e-09 -5.7014345e-10 -379.24383 0 Loop time of 1.68735 on 1 procs for 957 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.240699485 -379.243833413 -379.243833413 Force two-norm initial, final = 0.581641 1.65095e-11 Force max component initial, final = 0.512073 1.57187e-11 Final line search alpha, max atom move = 1 1.57187e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4294 | 1.4294 | 1.4294 | 0.0 | 84.71 Neigh | 0.10764 | 0.10764 | 0.10764 | 0.0 | 6.38 Comm | 0.041902 | 0.041902 | 0.041902 | 0.0 | 2.48 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.01 Modify | 0.00098348 | 0.00098348 | 0.00098348 | 0.0 | 0.06 Other | | 0.1072 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35832 ave 35832 max 35832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35832 Ave neighs/atom = 308.897 Neighbor list builds = 161 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872734 -379.17353 -379.17353 -57.478695 -420.4202 -231.69706 479.68117 -379.17353 0 872800 -379.17501 -379.17501 42.905745 21.412686 52.75176 54.552788 -379.17501 0 872900 -379.17511 -379.17511 0.069264806 0.14634925 0.58582267 -0.5243775 -379.17511 0 873000 -379.17511 -379.17511 0.49692965 3.2396234 1.2877269 -3.0365613 -379.17511 0 873100 -379.17511 -379.17511 0.1815754 -0.64282803 0.27348165 0.91407259 -379.17511 0 873200 -379.17511 -379.17511 -0.01198332 0.013423259 -0.035723031 -0.013650189 -379.17511 0 873300 -379.17511 -379.17511 -0.0010927059 0.00023516383 -0.0017724146 -0.0017408669 -379.17511 0 873400 -379.17511 -379.17511 -1.3300572e-05 -4.8283895e-06 -3.0579466e-05 -4.4938615e-06 -379.17511 0 873500 -379.17511 -379.17511 -1.6518945e-07 -1.8483904e-07 -1.5408842e-07 -1.566409e-07 -379.17511 0 873600 -379.17511 -379.17511 -9.6272244e-09 -1.2544975e-09 -1.8317624e-08 -9.3095513e-09 -379.17511 0 873622 -379.17511 -379.17511 -1.6946922e-09 7.2020373e-10 -4.498899e-09 -1.3053812e-09 -379.17511 0 Loop time of 1.55784 on 1 procs for 888 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 = -379.173529076 -379.175114624 -379.175114624 Force two-norm initial, final = 0.599472 7.06538e-12 Force max component initial, final = 0.419962 3.93974e-12 Final line search alpha, max atom move = 1 3.93974e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3434 | 1.3434 | 1.3434 | 0.0 | 86.24 Neigh | 0.074118 | 0.074118 | 0.074118 | 0.0 | 4.76 Comm | 0.038011 | 0.038011 | 0.038011 | 0.0 | 2.44 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.06 Other | | 0.1011 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 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 : 873622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873622 -379.12549 -379.12549 -147.89079 -567.7872 -207.12506 331.23988 -379.12549 0 873700 -379.12605 -379.12605 11.566693 38.55735 -16.57415 12.716879 -379.12605 0 873800 -379.12608 -379.12608 -0.7038187 -10.922893 0.53848214 8.2729551 -379.12608 0 873900 -379.12609 -379.12609 -0.60325773 1.158793 -1.208331 -1.7602353 -379.12609 0 874000 -379.12609 -379.12609 2.9454296 6.1493392 -0.62692713 3.3138766 -379.12609 0 874100 -379.12609 -379.12609 0.044582774 -0.065288378 0.033372773 0.16566393 -379.12609 0 874152 -379.12609 -379.12609 -0.021683996 -0.053773677 -0.028811624 0.017533315 -379.12609 0 Loop time of 0.972595 on 1 procs for 530 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 = -379.125492746 -379.126086709 -379.126086709 Force two-norm initial, final = 0.604744 5.70897e-05 Force max component initial, final = 0.497192 4.71033e-05 Final line search alpha, max atom move = 1 4.71033e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77275 | 0.77275 | 0.77275 | 0.0 | 79.45 Neigh | 0.11579 | 0.11579 | 0.11579 | 0.0 | 11.91 Comm | 0.026357 | 0.026357 | 0.026357 | 0.0 | 2.71 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.05 Other | | 0.05708 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 173 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874152 -379.09716 -379.09716 -117.48292 -404.22971 -141.58641 193.36736 -379.09716 0 874200 -379.09733 -379.09733 2.852067 1.2331263 14.223173 -6.9000982 -379.09733 0 874300 -379.09735 -379.09735 -0.88471978 -0.88749772 1.7441439 -3.5108055 -379.09735 0 874400 -379.09736 -379.09736 -1.3797676 -1.4765359 -0.39330417 -2.2694627 -379.09736 0 874500 -379.09736 -379.09736 -0.59148031 -0.67692339 0.55911578 -1.6566333 -379.09736 0 874600 -379.09736 -379.09736 -0.059781345 -0.053555334 -0.098283618 -0.027505084 -379.09736 0 874638 -379.09736 -379.09736 -0.0028712309 -0.0032378239 -0.0057426633 0.00036679456 -379.09736 0 Loop time of 0.894389 on 1 procs for 486 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.097159088 -379.097357356 -379.097357356 Force two-norm initial, final = 0.411994 6.32622e-06 Force max component initial, final = 0.353978 5.0287e-06 Final line search alpha, max atom move = 1 5.0287e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71764 | 0.71764 | 0.71764 | 0.0 | 80.24 Neigh | 0.098591 | 0.098591 | 0.098591 | 0.0 | 11.02 Comm | 0.023703 | 0.023703 | 0.023703 | 0.0 | 2.65 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.06 Other | | 0.05384 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 Neighbor list builds = 140 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 : 874638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874638 -379.09096 -379.09096 -28.65588 -79.864554 -47.98173 41.878643 -379.09096 0 874700 -379.09099 -379.09099 4.5012326 2.3028597 1.5320868 9.6687511 -379.09099 0 874800 -379.09099 -379.09099 2.9514037 -1.8200302 -0.0034672359 10.677708 -379.09099 0 874900 -379.091 -379.091 0.36309677 -0.15934309 -0.001968989 1.2506024 -379.091 0 875000 -379.091 -379.091 0.39772638 0.43763068 0.31410948 0.44143898 -379.091 0 875100 -379.091 -379.091 -0.03315413 -0.028229979 -0.037914856 -0.033317554 -379.091 0 875200 -379.091 -379.091 0.025251454 0.11278131 -0.062783317 0.025756374 -379.091 0 875300 -379.091 -379.091 0.0074822548 0.046889068 -0.056558901 0.032116597 -379.091 0 875400 -379.091 -379.091 -0.00014363736 0.00092525658 0.00011363106 -0.0014697997 -379.091 0 875490 -379.091 -379.091 -9.4436308e-07 5.0170377e-06 -1.3331165e-05 5.4810376e-06 -379.091 0 Loop time of 1.38605 on 1 procs for 852 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 = -379.090956591 -379.090995625 -379.090995625 Force two-norm initial, final = 0.0899771 3.01537e-08 Force max component initial, final = 0.0699348 1.16737e-08 Final line search alpha, max atom move = 1 1.16737e-08 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2388 | 1.2388 | 1.2388 | 0.0 | 89.38 Neigh | 0.023389 | 0.023389 | 0.023389 | 0.0 | 1.69 Comm | 0.032426 | 0.032426 | 0.032426 | 0.0 | 2.34 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.06 Other | | 0.09036 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 875490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875490 -379.10759 -379.10759 62.278795 270.89337 51.586152 -135.64314 -379.10759 0 875500 -379.10765 -379.10765 -4.0257103 -22.694116 8.6325342 1.9844512 -379.10765 0 875600 -379.1077 -379.1077 4.3888557 12.486551 3.5367447 -2.8567291 -379.1077 0 875700 -379.10771 -379.10771 1.5112783 2.9199317 2.7509008 -1.1369976 -379.10771 0 875800 -379.10771 -379.10771 1.7858939 1.6425466 1.8359264 1.8792086 -379.10771 0 875900 -379.10771 -379.10771 -0.18097349 -1.0953335 0.1552611 0.39715189 -379.10771 0 876000 -379.10771 -379.10771 -0.0012465962 -0.0010688869 -0.0011812113 -0.0014896903 -379.10771 0 876100 -379.10771 -379.10771 -0.00042312764 -0.00033958955 -0.00022300671 -0.00070678665 -379.10771 0 876160 -379.10771 -379.10771 -5.8317954e-05 -0.00011101064 2.8889962e-05 -9.283318e-05 -379.10771 0 Loop time of 1.1921 on 1 procs for 670 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 = -379.107585812 -379.107707971 -379.107707971 Force two-norm initial, final = 0.269607 1.29404e-07 Force max component initial, final = 0.237211 9.71933e-08 Final line search alpha, max atom move = 1 9.71933e-08 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0375 | 1.0375 | 1.0375 | 0.0 | 87.03 Neigh | 0.04913 | 0.04913 | 0.04913 | 0.0 | 4.12 Comm | 0.027923 | 0.027923 | 0.027923 | 0.0 | 2.34 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.06 Other | | 0.07667 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 876160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876160 -379.14601 -379.14601 106.78173 522.78361 133.85594 -336.29434 -379.14601 0 876200 -379.1465 -379.1465 -1.9553822 1.0625031 0.61955235 -7.5482021 -379.1465 0 876300 -379.14654 -379.14654 -0.39829598 -1.5094458 6.4961093 -6.1815514 -379.14654 0 876400 -379.14655 -379.14655 1.4741767 5.3260995 0.28400457 -1.1875739 -379.14655 0 876500 -379.14655 -379.14655 1.5926363 1.7456711 1.1244455 1.9077922 -379.14655 0 876600 -379.14655 -379.14655 0.082642364 0.28053649 0.20489914 -0.23750854 -379.14655 0 876700 -379.14655 -379.14655 0.012374998 0.0028246721 -0.0064757095 0.040776032 -379.14655 0 876800 -379.14655 -379.14655 -0.0082506885 -0.0065334509 -0.0058957778 -0.012322837 -379.14655 0 876900 -379.14655 -379.14655 1.6443338e-06 -6.1229963e-05 -6.2023311e-05 0.00012818627 -379.14655 0 876969 -379.14655 -379.14655 -1.1185342e-08 2.2093341e-07 1.6410989e-07 -4.1859932e-07 -379.14655 0 Loop time of 1.35624 on 1 procs for 809 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 = -379.146009323 -379.14654848 -379.14654848 Force two-norm initial, final = 0.557903 4.50567e-10 Force max component initial, final = 0.457784 3.66658e-10 Final line search alpha, max atom move = 1 3.66658e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2068 | 1.2068 | 1.2068 | 0.0 | 88.98 Neigh | 0.030477 | 0.030477 | 0.030477 | 0.0 | 2.25 Comm | 0.03093 | 0.03093 | 0.03093 | 0.0 | 2.28 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.06 Other | | 0.08705 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 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 : 876969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876969 -379.20521 -379.20521 48.475912 529.66554 183.37688 -567.61469 -379.20521 0 877000 -379.20661 -379.20661 2.1889682 9.724974 -7.3867207 4.2286513 -379.20661 0 877100 -379.20681 -379.20681 -2.522942 12.024143 -19.960816 0.36784674 -379.20681 0 877200 -379.20684 -379.20684 -4.235744 -5.234332 -5.0343738 -2.4385263 -379.20684 0 877300 -379.20684 -379.20684 -1.5183204 -2.1099548 -1.7776161 -0.66739027 -379.20684 0 877400 -379.20685 -379.20685 -0.50060528 -0.64463791 -0.20057315 -0.65660477 -379.20685 0 877478 -379.20685 -379.20685 -0.0083210569 -5.2472253e-06 -0.0063630303 -0.018594893 -379.20685 0 Loop time of 0.95749 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 = -379.205205899 -379.20684573 -379.20684573 Force two-norm initial, final = 0.70186 2.92439e-05 Force max component initial, final = 0.497024 1.6288e-05 Final line search alpha, max atom move = 1 1.6288e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79244 | 0.79244 | 0.79244 | 0.0 | 82.76 Neigh | 0.082007 | 0.082007 | 0.082007 | 0.0 | 8.56 Comm | 0.023966 | 0.023966 | 0.023966 | 0.0 | 2.50 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.06 Other | | 0.05839 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 Neighbor list builds = 120 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877478 -379.28848 -379.28848 -130.14865 242.84236 195.63749 -828.92581 -379.28848 0 877500 -379.2916 -379.2916 -112.62595 108.43061 -116.53589 -329.77257 -379.2916 0 877600 -379.29242 -379.29242 7.7647793 6.750524 9.5653648 6.978449 -379.29242 0 877700 -379.29244 -379.29244 -0.70448097 -1.0102221 2.8538917 -3.9571125 -379.29244 0 877800 -379.29244 -379.29244 -0.50159944 -1.410474 1.4852953 -1.5796196 -379.29244 0 877900 -379.29244 -379.29244 -0.053834267 -0.099028572 -0.069156595 0.0066823658 -379.29244 0 878000 -379.29244 -379.29244 -0.044001798 0.13532432 -0.02606299 -0.24126672 -379.29244 0 878100 -379.29244 -379.29244 0.030922894 0.024665755 0.033447192 0.034655735 -379.29244 0 878200 -379.29244 -379.29244 0.001909412 -0.00013955831 -0.0065528116 0.012420606 -379.29244 0 878286 -379.29244 -379.29244 8.7170964e-05 4.6298075e-05 8.113694e-05 0.00013407788 -379.29244 0 Loop time of 1.48544 on 1 procs for 808 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 = -379.288479329 -379.29244428 -379.29244428 Force two-norm initial, final = 0.78517 2.03103e-07 Force max component initial, final = 0.725709 1.17415e-07 Final line search alpha, max atom move = 1 1.17415e-07 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2811 | 1.2811 | 1.2811 | 0.0 | 86.25 Neigh | 0.072907 | 0.072907 | 0.072907 | 0.0 | 4.91 Comm | 0.034929 | 0.034929 | 0.034929 | 0.0 | 2.35 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.07 Other | | 0.09535 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878286 -379.40269 -379.40269 -259.37997 42.053241 165.51847 -985.71163 -379.40269 0 878300 -379.40668 -379.40668 7.9972938 -0.76924059 71.463277 -46.702156 -379.40668 0 878400 -379.40849 -379.40849 9.431685 9.1468265 -3.8568674 23.005096 -379.40849 0 878500 -379.40851 -379.40851 -3.3264071 -0.64185841 -9.0641384 -0.27322438 -379.40851 0 878600 -379.40852 -379.40852 0.5232282 0.75173706 0.46448529 0.35346224 -379.40852 0 878700 -379.40852 -379.40852 0.00087737357 -0.0015629408 -0.036759074 0.040954135 -379.40852 0 878800 -379.40852 -379.40852 9.6456861e-05 0.00017242699 -0.00025293969 0.00036988328 -379.40852 0 878900 -379.40852 -379.40852 3.8734532e-06 -4.6094604e-06 4.8918904e-05 -3.2689084e-05 -379.40852 0 878989 -379.40852 -379.40852 9.72931e-09 -1.193121e-07 1.4777396e-07 7.260718e-10 -379.40852 0 Loop time of 1.32929 on 1 procs for 703 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.402692108 -379.408522734 -379.408522734 Force two-norm initial, final = 0.892716 2.34631e-10 Force max component initial, final = 0.862601 1.29232e-10 Final line search alpha, max atom move = 1 1.29232e-10 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.129 | 1.129 | 1.129 | 0.0 | 84.93 Neigh | 0.082988 | 0.082988 | 0.082988 | 0.0 | 6.24 Comm | 0.032071 | 0.032071 | 0.032071 | 0.0 | 2.41 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.05 Other | | 0.08434 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35855 ave 35855 max 35855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35855 Ave neighs/atom = 309.095 Neighbor list builds = 115 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 : 878989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878989 -379.54777 -379.54777 -298.25657 39.525714 74.254541 -1008.55 -379.54777 0 879000 -379.55247 -379.55247 46.338321 59.917437 2.4589216 76.638606 -379.55247 0 879100 -379.55395 -379.55395 16.508852 -36.630246 9.9050232 76.251777 -379.55395 0 879200 -379.55401 -379.55401 -4.1042974 -2.8129511 -5.8160115 -3.6839295 -379.55401 0 879300 -379.55402 -379.55402 -2.0859266 -0.28700178 -3.892716 -2.0780619 -379.55402 0 879400 -379.55402 -379.55402 0.0022951419 0.042025963 0.014250201 -0.049390738 -379.55402 0 879500 -379.55402 -379.55402 -0.028724974 -0.084573343 -0.015319345 0.013717765 -379.55402 0 879600 -379.55402 -379.55402 0.0010880589 0.024361095 0.002330475 -0.023427393 -379.55402 0 879700 -379.55402 -379.55402 -0.0012717566 -0.00061704101 -0.01155213 0.0083539014 -379.55402 0 879800 -379.55402 -379.55402 -8.3108126e-06 -7.2409178e-05 1.4531974e-06 4.6023543e-05 -379.55402 0 879897 -379.55402 -379.55402 -7.1344971e-09 -4.6364074e-07 2.5906254e-07 1.8317471e-07 -379.55402 0 Loop time of 1.65457 on 1 procs for 908 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.547767166 -379.554019278 -379.554019278 Force two-norm initial, final = 0.910197 4.95483e-10 Force max component initial, final = 0.882124 4.05292e-10 Final line search alpha, max atom move = 1 4.05292e-10 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4293 | 1.4293 | 1.4293 | 0.0 | 86.39 Neigh | 0.080784 | 0.080784 | 0.080784 | 0.0 | 4.88 Comm | 0.038767 | 0.038767 | 0.038767 | 0.0 | 2.34 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.06 Other | | 0.1045 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35895 ave 35895 max 35895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35895 Ave neighs/atom = 309.44 Neighbor list builds = 116 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879897 -379.71661 -379.71661 -284.43519 140.01928 -31.523212 -961.80164 -379.71661 0 879900 -379.71728 -379.71728 366.86182 -355.71697 273.92028 1182.3822 -379.71728 0 880000 -379.72261 -379.72261 2.005708 -0.78226001 2.4497002 4.3496837 -379.72261 0 880100 -379.72262 -379.72262 -3.8920338 -3.488338 -4.0645698 -4.1231934 -379.72262 0 880200 -379.72262 -379.72262 -0.51772856 -0.50609053 0.31219089 -1.359286 -379.72262 0 880300 -379.72262 -379.72262 -0.22078694 -0.57002573 0.16283389 -0.25516897 -379.72262 0 880400 -379.72262 -379.72262 -0.18135269 -0.061419703 -0.23579255 -0.24684581 -379.72262 0 880500 -379.72262 -379.72262 -0.10611501 -0.17867968 -0.0040161027 -0.13564925 -379.72262 0 880600 -379.72262 -379.72262 -0.01953312 0.098112542 0.0017765171 -0.15848842 -379.72262 0 880700 -379.72262 -379.72262 0.00053242132 0.0013390482 -0.00018652647 0.00044474221 -379.72262 0 880791 -379.72262 -379.72262 -4.9543017e-05 -1.8190132e-05 -0.00011311526 -1.732366e-05 -379.72262 0 Loop time of 1.65563 on 1 procs for 894 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 = -379.716614342 -379.72261872 -379.72261872 Force two-norm initial, final = 0.882193 1.01657e-07 Force max component initial, final = 0.840838 9.8861e-08 Final line search alpha, max atom move = 1 9.8861e-08 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4503 | 1.4503 | 1.4503 | 0.0 | 87.60 Neigh | 0.058566 | 0.058566 | 0.058566 | 0.0 | 3.54 Comm | 0.038012 | 0.038012 | 0.038012 | 0.0 | 2.30 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 0.06 Other | | 0.1075 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35935 ave 35935 max 35935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35935 Ave neighs/atom = 309.784 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 : 880791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880791 -379.89914 -379.89914 -226.5908 285.70096 -65.747148 -899.72622 -379.89914 0 880800 -379.9033 -379.9033 -28.685929 -31.766065 149.62524 -203.91696 -379.9033 0 880900 -379.90454 -379.90454 -1.8568959 -1.8347028 -2.415501 -1.3204838 -379.90454 0 881000 -379.90454 -379.90454 -0.22766802 -0.10794551 0.043616472 -0.61867502 -379.90454 0 881100 -379.90454 -379.90454 0.034749499 0.050684064 0.084575272 -0.031010839 -379.90454 0 881200 -379.90454 -379.90454 -0.023914939 -0.018464235 -0.031267235 -0.022013348 -379.90454 0 881232 -379.90454 -379.90454 -0.0057458472 -4.2723911e-05 0.018944659 -0.036139477 -379.90454 0 Loop time of 0.845543 on 1 procs for 441 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 = -379.899136966 -379.904540014 -379.904540014 Force two-norm initial, final = 0.861577 3.60719e-05 Force max component initial, final = 0.786274 3.15875e-05 Final line search alpha, max atom move = 1 3.15875e-05 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71435 | 0.71435 | 0.71435 | 0.0 | 84.48 Neigh | 0.056856 | 0.056856 | 0.056856 | 0.0 | 6.72 Comm | 0.020552 | 0.020552 | 0.020552 | 0.0 | 2.43 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.06 Other | | 0.05319 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35939 ave 35939 max 35939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35939 Ave neighs/atom = 309.819 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 : 881232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881232 -380.08357 -380.08357 -170.96285 406.6799 -22.293854 -897.27461 -380.08357 0 881300 -380.08837 -380.08837 21.679315 -35.465273 39.517459 60.98576 -380.08837 0 881400 -380.08843 -380.08843 1.5136605 1.3577382 1.3222986 1.8609446 -380.08843 0 881500 -380.08843 -380.08843 0.015498762 0.0066355385 0.01839929 0.021461458 -380.08843 0 881600 -380.08843 -380.08843 -9.5287308e-06 2.7411569e-05 2.1001195e-05 -7.6998957e-05 -380.08843 0 881700 -380.08843 -380.08843 5.2751608e-07 5.4321929e-07 5.1605978e-07 5.2326917e-07 -380.08843 0 881800 -380.08843 -380.08843 7.9687562e-09 1.2516297e-08 6.6199488e-09 4.7700231e-09 -380.08843 0 881850 -380.08843 -380.08843 7.4663604e-10 6.2100333e-09 9.9535622e-10 -4.9654814e-09 -380.08843 0 Loop time of 1.1387 on 1 procs for 618 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.083565111 -380.08842851 -380.08842851 Force two-norm initial, final = 0.892029 7.83248e-12 Force max component initial, final = 0.783927 5.42244e-12 Final line search alpha, max atom move = 1 5.42244e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99011 | 0.99011 | 0.99011 | 0.0 | 86.95 Neigh | 0.048312 | 0.048312 | 0.048312 | 0.0 | 4.24 Comm | 0.026453 | 0.026453 | 0.026453 | 0.0 | 2.32 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.06 Other | | 0.07304 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 881850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881850 -380.25917 -380.25917 -164.64183 419.4297 58.324556 -971.67973 -380.25917 0 881900 -380.26339 -380.26339 -12.8396 3.5342629 -44.800016 2.7469514 -380.26339 0 882000 -380.26357 -380.26357 2.3549734 4.4212238 4.8799777 -2.2362812 -380.26357 0 882100 -380.26358 -380.26358 0.28341795 0.012611711 0.38700295 0.45063919 -380.26358 0 882200 -380.26358 -380.26358 -0.028060204 -0.06255288 -0.058525957 0.036898225 -380.26358 0 882300 -380.26358 -380.26358 -0.0021718283 -0.061743806 0.074426604 -0.019198283 -380.26358 0 882400 -380.26358 -380.26358 -0.00010806286 -0.00016741404 -8.2531564e-05 -7.4242973e-05 -380.26358 0 882500 -380.26358 -380.26358 -3.236872e-07 -3.9507191e-07 -3.3060914e-07 -2.4538055e-07 -380.26358 0 882578 -380.26358 -380.26358 9.8636393e-09 1.1751833e-08 8.5159368e-09 9.3231476e-09 -380.26358 0 Loop time of 1.33476 on 1 procs for 728 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.259174607 -380.263577425 -380.263577425 Force two-norm initial, final = 0.950745 1.75172e-11 Force max component initial, final = 0.848786 1.02599e-11 Final line search alpha, max atom move = 1 1.02599e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1401 | 1.1401 | 1.1401 | 0.0 | 85.42 Neigh | 0.078514 | 0.078514 | 0.078514 | 0.0 | 5.88 Comm | 0.031675 | 0.031675 | 0.031675 | 0.0 | 2.37 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.05 Other | | 0.08356 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35982 ave 35982 max 35982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35982 Ave neighs/atom = 310.19 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882578 -380.41696 -380.41696 -218.02515 231.21225 105.08155 -990.36925 -380.41696 0 882600 -380.42007 -380.42007 -55.794618 5.4513859 -161.07262 -11.762617 -380.42007 0 882700 -380.42041 -380.42041 -14.234613 -3.3101055 -1.5703036 -37.823429 -380.42041 0 882800 -380.42042 -380.42042 -0.70425542 -0.17421068 -0.62971536 -1.3088402 -380.42042 0 882900 -380.42042 -380.42042 -0.25292772 -0.50895923 0.25280411 -0.50262804 -380.42042 0 883000 -380.42042 -380.42042 -0.012506683 0.0032023482 -0.017301501 -0.023420897 -380.42042 0 883100 -380.42042 -380.42042 -0.00012521316 -6.9369857e-05 -2.7345473e-06 -0.00030353506 -380.42042 0 883200 -380.42042 -380.42042 -3.8076816e-05 -6.4506064e-05 2.021611e-05 -6.9940492e-05 -380.42042 0 883300 -380.42042 -380.42042 1.3120134e-05 -4.373248e-06 2.8492647e-05 1.5241001e-05 -380.42042 0 883400 -380.42042 -380.42042 9.8973839e-09 -3.7921263e-09 -2.1999741e-08 5.548402e-08 -380.42042 0 883415 -380.42042 -380.42042 -6.0892789e-09 5.4962112e-09 -4.9061032e-09 -1.8857945e-08 -380.42042 0 Loop time of 1.55598 on 1 procs for 837 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.416963111 -380.420416945 -380.420416945 Force two-norm initial, final = 0.912472 1.80947e-11 Force max component initial, final = 0.864998 1.64764e-11 Final line search alpha, max atom move = 1 1.64764e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3582 | 1.3582 | 1.3582 | 0.0 | 87.29 Neigh | 0.059883 | 0.059883 | 0.059883 | 0.0 | 3.85 Comm | 0.03563 | 0.03563 | 0.03563 | 0.0 | 2.29 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.02 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.06 Other | | 0.1011 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35990 ave 35990 max 35990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35990 Ave neighs/atom = 310.259 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 : 883415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883415 -380.54982 -380.54982 -318.88018 -161.22537 84.041941 -879.45712 -380.54982 0 883500 -380.55197 -380.55197 -15.157256 -12.357251 -33.827632 0.7131153 -380.55197 0 883600 -380.552 -380.552 0.79492433 0.94560108 -5.4039048 6.8430768 -380.552 0 883700 -380.552 -380.552 -5.4083398 -5.0541431 -6.5828691 -4.5880072 -380.552 0 883800 -380.552 -380.552 -0.032982842 -0.1605768 0.011872348 0.04975593 -380.552 0 883900 -380.552 -380.552 -0.010466618 -0.0013489314 -0.030887062 0.00083613885 -380.552 0 884000 -380.552 -380.552 -0.00045163404 0.0001689542 -0.00087544874 -0.00064840759 -380.552 0 884100 -380.552 -380.552 -8.7068187e-05 -0.00012588994 -0.00010036569 -3.4948935e-05 -380.552 0 884200 -380.552 -380.552 8.9544848e-08 3.8549844e-08 1.6004565e-08 2.1408014e-07 -380.552 0 884300 -380.552 -380.552 1.0051452e-08 6.7628777e-09 1.3376037e-08 1.0015441e-08 -380.552 0 884303 -380.552 -380.552 -3.4355765e-09 -4.7021636e-09 -1.9042586e-09 -3.7003072e-09 -380.552 0 Loop time of 1.68998 on 1 procs for 888 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 = -380.549820685 -380.552004346 -380.552004346 Force two-norm initial, final = 0.798065 9.2048e-12 Force max component initial, final = 0.768019 4.1054e-12 Final line search alpha, max atom move = 1 4.1054e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4786 | 1.4786 | 1.4786 | 0.0 | 87.49 Neigh | 0.060709 | 0.060709 | 0.060709 | 0.0 | 3.59 Comm | 0.039068 | 0.039068 | 0.039068 | 0.0 | 2.31 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.0010524 | 0.0010524 | 0.0010524 | 0.0 | 0.06 Other | | 0.1104 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36030 ave 36030 max 36030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36030 Ave neighs/atom = 310.603 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 : 884303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884303 -380.65316 -380.65316 -357.16345 -480.09456 99.282823 -690.6786 -380.65316 0 884400 -380.65435 -380.65435 -26.608225 -36.949824 -18.392879 -24.481971 -380.65435 0 884500 -380.65436 -380.65436 0.83947351 0.67074991 0.11842591 1.7292447 -380.65436 0 884600 -380.65437 -380.65437 0.18555431 0.15428821 0.34073218 0.061642543 -380.65437 0 884700 -380.65437 -380.65437 0.22308023 0.10353558 0.37133499 0.19437014 -380.65437 0 884800 -380.65437 -380.65437 -0.0033398581 -0.0029143193 -0.0088033751 0.0016981201 -380.65437 0 884900 -380.65437 -380.65437 9.2607947e-05 0.0053226133 0.00046840024 -0.0055131897 -380.65437 0 884933 -380.65437 -380.65437 -0.0068134625 0.0015539465 -0.012614672 -0.0093796625 -380.65437 0 Loop time of 1.13265 on 1 procs for 630 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 = -380.653161822 -380.654365619 -380.654365619 Force two-norm initial, final = 0.746567 1.40763e-05 Force max component initial, final = 0.603041 1.1009e-05 Final line search alpha, max atom move = 1 1.1009e-05 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96872 | 0.96872 | 0.96872 | 0.0 | 85.53 Neigh | 0.065548 | 0.065548 | 0.065548 | 0.0 | 5.79 Comm | 0.027055 | 0.027055 | 0.027055 | 0.0 | 2.39 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.06 Other | | 0.0705 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 884933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884933 -380.72545 -380.72545 -330.75085 -651.49896 161.46932 -502.22291 -380.72545 0 885000 -380.72609 -380.72609 -32.687431 -42.272614 -23.187623 -32.602055 -380.72609 0 885100 -380.72612 -380.72612 6.795369 11.592703 9.2218696 -0.42846572 -380.72612 0 885200 -380.72613 -380.72613 1.3402879 -0.7306752 -1.6043926 6.3559316 -380.72613 0 885300 -380.72613 -380.72613 0.031273951 0.068529804 -0.080874036 0.10616609 -380.72613 0 885400 -380.72613 -380.72613 -0.011363727 -0.010340711 0.028395327 -0.052145797 -380.72613 0 885500 -380.72613 -380.72613 0.00043184549 0.0024794906 -0.00076155488 -0.00042239922 -380.72613 0 885600 -380.72613 -380.72613 7.4762372e-05 0.00010702563 0.00011592044 1.3410434e-06 -380.72613 0 885700 -380.72613 -380.72613 3.0055824e-09 -3.3081046e-08 3.074524e-08 1.1352554e-08 -380.72613 0 885800 -380.72613 -380.72613 1.4647037e-08 2.7992966e-08 8.1222868e-09 7.8258582e-09 -380.72613 0 885804 -380.72613 -380.72613 -5.0955145e-10 5.5265393e-09 5.7792282e-09 -1.2834422e-08 -380.72613 0 Loop time of 1.60586 on 1 procs for 871 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 = -380.725449037 -380.72612793 -380.72612793 Force two-norm initial, final = 0.734747 1.4693e-11 Force max component initial, final = 0.5687 1.12027e-11 Final line search alpha, max atom move = 1 1.12027e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3534 | 1.3534 | 1.3534 | 0.0 | 84.28 Neigh | 0.11348 | 0.11348 | 0.11348 | 0.0 | 7.07 Comm | 0.039216 | 0.039216 | 0.039216 | 0.0 | 2.44 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.06 Other | | 0.09861 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 170 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885804 -380.76828 -380.76828 -256.80785 -700.35782 250.42104 -320.48677 -380.76828 0 885900 -380.76867 -380.76867 -2.1140584 4.7835447 -2.2649507 -8.8607692 -380.76867 0 886000 -380.76868 -380.76868 1.6046135 2.6369283 0.95552757 1.2213846 -380.76868 0 886100 -380.76868 -380.76868 0.98818888 1.8291501 0.0023404413 1.1330761 -380.76868 0 886200 -380.76868 -380.76868 -0.16428869 -0.20994606 -0.12380493 -0.15911507 -380.76868 0 886300 -380.76868 -380.76868 -0.012500334 -0.0008106188 -0.0326852 -0.0040051851 -380.76868 0 886400 -380.76868 -380.76868 0.02035688 0.085405325 -0.019489539 -0.0048451472 -380.76868 0 886500 -380.76868 -380.76868 -0.0031880816 -0.047310202 0.010030396 0.027715561 -380.76868 0 886600 -380.76868 -380.76868 0.00066387038 0.00069737567 0.00064869969 0.00064553578 -380.76868 0 886700 -380.76868 -380.76868 -2.4635701e-07 3.9570696e-06 -3.839681e-06 -8.5645958e-07 -380.76868 0 886785 -380.76868 -380.76868 2.0030448e-08 4.0939062e-08 1.8141658e-08 1.0106239e-09 -380.76868 0 Loop time of 1.72288 on 1 procs for 981 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 = -380.768284518 -380.768680334 -380.768680334 Force two-norm initial, final = 0.707937 4.06497e-11 Force max component initial, final = 0.611212 3.57364e-11 Final line search alpha, max atom move = 1 3.57364e-11 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5318 | 1.5318 | 1.5318 | 0.0 | 88.91 Neigh | 0.03676 | 0.03676 | 0.03676 | 0.0 | 2.13 Comm | 0.038606 | 0.038606 | 0.038606 | 0.0 | 2.24 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.06 Other | | 0.1145 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 886785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886785 -380.78407 -380.78407 -113.64843 -575.33644 358.83088 -124.43971 -380.78407 0 886800 -380.78426 -380.78426 -10.899652 -16.054473 4.4405741 -21.085058 -380.78426 0 886900 -380.78427 -380.78427 -2.034362 -1.4895285 2.1282421 -6.7417995 -380.78427 0 887000 -380.78427 -380.78427 -1.7858524 -2.8199088 -0.81740778 -1.7202408 -380.78427 0 887100 -380.78427 -380.78427 -0.25437001 0.064989938 -0.2917033 -0.53639666 -380.78427 0 887200 -380.78427 -380.78427 -0.10385546 0.031923925 -0.048634645 -0.29485567 -380.78427 0 887300 -380.78427 -380.78427 -0.086258711 -0.26400741 -0.021423382 0.02665466 -380.78427 0 887400 -380.78427 -380.78427 -0.10630633 -0.17493818 -0.16521783 0.021237 -380.78427 0 887500 -380.78427 -380.78427 -0.39061847 -0.74347896 -0.3350837 -0.093292756 -380.78427 0 887600 -380.78427 -380.78427 -0.00098323585 -0.0095986856 0.017389784 -0.010740806 -380.78427 0 887700 -380.78427 -380.78427 -1.1300778e-05 -1.6869722e-05 -7.2709903e-06 -9.7616225e-06 -380.78427 0 887800 -380.78427 -380.78427 2.4020607e-06 2.0732697e-06 2.6418638e-06 2.4910485e-06 -380.78427 0 887900 -380.78427 -380.78427 -1.0513425e-07 -6.2981897e-08 -1.5446893e-07 -9.7951922e-08 -380.78427 0 887950 -380.78427 -380.78427 5.3390366e-09 7.0134889e-09 6.4892922e-09 2.5143288e-09 -380.78427 0 Loop time of 2.18431 on 1 procs for 1165 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.784068654 -380.784274846 -380.784274846 Force two-norm initial, final = 0.601821 1.07041e-11 Force max component initial, final = 0.502012 6.12152e-12 Final line search alpha, max atom move = 1 6.12152e-12 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9667 | 1.9667 | 1.9667 | 0.0 | 90.04 Neigh | 0.016293 | 0.016293 | 0.016293 | 0.0 | 0.75 Comm | 0.048371 | 0.048371 | 0.048371 | 0.0 | 2.21 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.01 Modify | 0.0013933 | 0.0013933 | 0.0013933 | 0.0 | 0.06 Other | | 0.1513 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 887950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887950 -380.77446 -380.77446 72.534371 -321.26234 468.95718 69.908272 -380.77446 0 888000 -380.7746 -380.7746 1.3344089 8.032339 -4.6008093 0.57169715 -380.7746 0 888100 -380.7746 -380.7746 -0.68353337 -2.9306409 -1.8421588 2.7221996 -380.7746 0 888200 -380.7746 -380.7746 1.7467953 0.59234787 -0.57299858 5.2210366 -380.7746 0 888300 -380.7746 -380.7746 -0.26652512 -0.29292699 -0.41254857 -0.094099795 -380.7746 0 888400 -380.7746 -380.7746 0.0014462813 -0.0012194134 -0.0017779317 0.007336189 -380.7746 0 888500 -380.7746 -380.7746 0.00060282354 0.00010127565 0.00030758964 0.0013996053 -380.7746 0 888600 -380.7746 -380.7746 9.3282438e-07 -6.8360026e-07 2.4446669e-06 1.0374065e-06 -380.7746 0 888700 -380.7746 -380.7746 2.0118523e-08 3.2592744e-08 5.5033573e-08 -2.7270748e-08 -380.7746 0 888800 -380.7746 -380.7746 -8.4892004e-09 -4.6562188e-09 -1.1499499e-08 -9.3118833e-09 -380.7746 0 888828 -380.7746 -380.7746 3.9200631e-09 1.8392021e-09 1.0599339e-08 -6.7835212e-10 -380.7746 0 Loop time of 1.57018 on 1 procs for 878 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.774463478 -380.774600185 -380.774600185 Force two-norm initial, final = 0.499886 1.00301e-11 Force max component initial, final = 0.409158 9.24523e-12 Final line search alpha, max atom move = 1 9.24523e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4234 | 1.4234 | 1.4234 | 0.0 | 90.65 Neigh | 0.004518 | 0.004518 | 0.004518 | 0.0 | 0.29 Comm | 0.034438 | 0.034438 | 0.034438 | 0.0 | 2.19 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.06 Other | | 0.1067 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 888828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888828 -380.74145 -380.74145 249.43021 -49.828439 552.6453 245.47375 -380.74145 0 888900 -380.74166 -380.74166 -6.4182168 -0.87014714 -12.677465 -5.7070384 -380.74166 0 889000 -380.74167 -380.74167 -2.5238034 0.42637677 -3.1709227 -4.8268643 -380.74167 0 889100 -380.74167 -380.74167 -0.10029393 0.027586218 -0.17140643 -0.15706158 -380.74167 0 889200 -380.74167 -380.74167 -0.00020522744 0.00024362537 -0.0010497662 0.00019045855 -380.74167 0 889300 -380.74167 -380.74167 -0.0001008119 -0.00011095781 -8.9662546e-05 -0.00010181533 -380.74167 0 889400 -380.74167 -380.74167 1.5492096e-09 -3.296289e-08 -2.2850619e-08 6.0461138e-08 -380.74167 0 889468 -380.74167 -380.74167 -7.5011109e-09 -1.4970763e-09 -3.7300716e-09 -1.7276185e-08 -380.74167 0 Loop time of 1.15152 on 1 procs for 640 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.741449243 -380.741668577 -380.741668577 Force two-norm initial, final = 0.530423 1.63573e-11 Force max component initial, final = 0.482199 1.50758e-11 Final line search alpha, max atom move = 1 1.50758e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0275 | 1.0275 | 1.0275 | 0.0 | 89.23 Neigh | 0.020865 | 0.020865 | 0.020865 | 0.0 | 1.81 Comm | 0.025802 | 0.025802 | 0.025802 | 0.0 | 2.24 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.01 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.06 Other | | 0.0766 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 889468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889468 -380.68947 -380.68947 378.11687 140.76329 581.28748 412.29984 -380.68947 0 889500 -380.68995 -380.68995 5.1582262 -4.0639619 13.23858 6.3000608 -380.68995 0 889600 -380.68999 -380.68999 -0.59269433 -4.2718263 0.30446629 2.1892771 -380.68999 0 889700 -380.68999 -380.68999 0.0976408 0.047770983 0.15308931 0.092062104 -380.68999 0 889800 -380.68999 -380.68999 0.0020551157 -0.00065356853 0.0081876026 -0.0013686869 -380.68999 0 889900 -380.68999 -380.68999 1.088993e-06 -1.318636e-05 1.0689479e-05 5.7638596e-06 -380.68999 0 890000 -380.68999 -380.68999 2.9706123e-08 6.2291798e-08 1.7776914e-08 9.0496574e-09 -380.68999 0 890045 -380.68999 -380.68999 9.8170636e-10 -9.9151098e-09 8.8419245e-09 4.0183044e-09 -380.68999 0 Loop time of 1.0228 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 = -380.689468855 -380.689986956 -380.689986956 Force two-norm initial, final = 0.637095 1.35362e-11 Force max component initial, final = 0.507279 8.65578e-12 Final line search alpha, max atom move = 1 8.65578e-12 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90953 | 0.90953 | 0.90953 | 0.0 | 88.92 Neigh | 0.022721 | 0.022721 | 0.022721 | 0.0 | 2.22 Comm | 0.022903 | 0.022903 | 0.022903 | 0.0 | 2.24 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.06 Other | | 0.06686 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890045 -380.62692 -380.62692 411.62476 143.19789 536.95857 554.71781 -380.62692 0 890100 -380.62798 -380.62798 -7.6590548 -7.3914103 -6.5212465 -9.0645075 -380.62798 0 890200 -380.62802 -380.62802 0.15130723 -0.44299688 2.0221756 -1.125257 -380.62802 0 890300 -380.62802 -380.62802 0.32259189 0.13866964 0.33588577 0.49322027 -380.62802 0 890400 -380.62802 -380.62802 -0.0076652646 0.048152371 -0.017289166 -0.053858999 -380.62802 0 890500 -380.62802 -380.62802 -0.012309661 -0.041416389 -0.046510007 0.050997412 -380.62802 0 890600 -380.62802 -380.62802 -0.00032918188 0.0013477071 -0.00069811883 -0.0016371339 -380.62802 0 890700 -380.62802 -380.62802 0.0004523342 0.00036402446 0.00061469318 0.00037828497 -380.62802 0 890800 -380.62802 -380.62802 -2.6832757e-06 -2.6569397e-06 -3.3564623e-06 -2.0364253e-06 -380.62802 0 890824 -380.62802 -380.62802 1.3352882e-09 2.5849248e-09 1.4059706e-08 -1.2638766e-08 -380.62802 0 Loop time of 1.37279 on 1 procs for 779 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.626920318 -380.628018618 -380.628018618 Force two-norm initial, final = 0.692662 3.20282e-11 Force max component initial, final = 0.484222 1.22745e-11 Final line search alpha, max atom move = 1 1.22745e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2179 | 1.2179 | 1.2179 | 0.0 | 88.71 Neigh | 0.034127 | 0.034127 | 0.034127 | 0.0 | 2.49 Comm | 0.03069 | 0.03069 | 0.03069 | 0.0 | 2.24 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.06 Other | | 0.08914 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36050 ave 36050 max 36050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36050 Ave neighs/atom = 310.776 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 : 890824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890824 -380.56237 -380.56237 249.34466 -218.74061 424.26834 542.50624 -380.56237 0 890900 -380.56354 -380.56354 -0.22470499 -3.8859774 -8.166261 11.378123 -380.56354 0 891000 -380.56355 -380.56355 3.2431677 -2.1804564 3.2974749 8.6124845 -380.56355 0 891100 -380.56355 -380.56355 0.27308374 0.2142729 0.033975535 0.57100278 -380.56355 0 891200 -380.56355 -380.56355 -0.27182271 -0.36902903 -0.57504389 0.12860478 -380.56355 0 891300 -380.56355 -380.56355 -0.00019835734 -0.0017165569 0.018764444 -0.017642959 -380.56355 0 891400 -380.56355 -380.56355 -0.0017498828 -0.0018715179 -0.00059119287 -0.0027869376 -380.56355 0 891500 -380.56355 -380.56355 -0.00012038425 0.00019574287 -0.00024420075 -0.00031269488 -380.56355 0 891585 -380.56355 -380.56355 -2.3987907e-09 -7.1458087e-07 7.3933733e-07 -3.1952834e-08 -380.56355 0 Loop time of 1.39998 on 1 procs for 761 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 = -380.562366509 -380.563554631 -380.563554631 Force two-norm initial, final = 0.639025 1.55004e-09 Force max component initial, final = 0.473705 6.45587e-10 Final line search alpha, max atom move = 1 6.45587e-10 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2172 | 1.2172 | 1.2172 | 0.0 | 86.95 Neigh | 0.057499 | 0.057499 | 0.057499 | 0.0 | 4.11 Comm | 0.032845 | 0.032845 | 0.032845 | 0.0 | 2.35 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.06 Other | | 0.09145 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36062 ave 36062 max 36062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36062 Ave neighs/atom = 310.879 Neighbor list builds = 77 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891585 -380.49985 -380.49985 67.873675 -537.38141 301.2558 439.74664 -380.49985 0 891600 -380.50056 -380.50056 -92.354843 -104.84249 -68.727598 -103.49444 -380.50056 0 891700 -380.50073 -380.50073 -1.2276913 1.0796743 -2.8825798 -1.8801685 -380.50073 0 891800 -380.50073 -380.50073 0.32193649 0.084756816 0.23809402 0.64295863 -380.50073 0 891900 -380.50073 -380.50073 -0.016629421 -0.012856286 0.0068099067 -0.043841885 -380.50073 0 892000 -380.50073 -380.50073 0.0018031912 0.00048166587 0.0011736226 0.003754285 -380.50073 0 892100 -380.50073 -380.50073 0.00052018464 0.0012188147 -1.2071173e-05 0.00035381035 -380.50073 0 892200 -380.50073 -380.50073 0.00061131419 9.1636997e-05 0.001499122 0.00024318359 -380.50073 0 892300 -380.50073 -380.50073 -1.3989285e-06 -1.9657584e-06 -1.7782331e-06 -4.5279407e-07 -380.50073 0 892400 -380.50073 -380.50073 1.8534102e-08 -3.3376198e-08 2.7806358e-08 6.1172146e-08 -380.50073 0 892500 -380.50073 -380.50073 7.1290574e-09 4.7270566e-09 1.4607155e-08 2.0529607e-09 -380.50073 0 892518 -380.50073 -380.50073 5.33144e-09 5.4558894e-09 -1.6390393e-11 1.0554821e-08 -380.50073 0 Loop time of 1.67031 on 1 procs for 933 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.499851617 -380.500728117 -380.500728117 Force two-norm initial, final = 0.665648 1.1474e-11 Force max component initial, final = 0.469324 9.21631e-12 Final line search alpha, max atom move = 1 9.21631e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4634 | 1.4634 | 1.4634 | 0.0 | 87.61 Neigh | 0.05812 | 0.05812 | 0.05812 | 0.0 | 3.48 Comm | 0.038512 | 0.038512 | 0.038512 | 0.0 | 2.31 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.02 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.06 Other | | 0.1091 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36002 ave 36002 max 36002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36002 Ave neighs/atom = 310.362 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892518 -380.44747 -380.44747 16.273049 -493.60959 194.82156 347.60717 -380.44747 0 892600 -380.44802 -380.44802 5.6360996 6.0731954 5.6054511 5.2296523 -380.44802 0 892700 -380.44803 -380.44803 4.7370793 6.93 5.0042491 2.2769887 -380.44803 0 892800 -380.44803 -380.44803 0.0025516642 0.14571495 -0.051184666 -0.086875289 -380.44803 0 892900 -380.44803 -380.44803 5.4688807e-05 0.00010747229 0.00024574291 -0.00018914879 -380.44803 0 893000 -380.44803 -380.44803 2.4607905e-06 -2.6179717e-06 7.9695475e-06 2.0307957e-06 -380.44803 0 893100 -380.44803 -380.44803 6.602146e-09 1.6752955e-08 7.3661924e-09 -4.3127099e-09 -380.44803 0 893112 -380.44803 -380.44803 -2.0748718e-09 2.5700603e-10 7.3334386e-11 -6.5549557e-09 -380.44803 0 Loop time of 1.05943 on 1 procs for 594 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 = -380.447465377 -380.448032113 -380.448032113 Force two-norm initial, final = 0.557223 9.56887e-12 Force max component initial, final = 0.431132 5.72418e-12 Final line search alpha, max atom move = 1 5.72418e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92828 | 0.92828 | 0.92828 | 0.0 | 87.62 Neigh | 0.036598 | 0.036598 | 0.036598 | 0.0 | 3.45 Comm | 0.024516 | 0.024516 | 0.024516 | 0.0 | 2.31 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.06 Other | | 0.06928 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35986 ave 35986 max 35986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35986 Ave neighs/atom = 310.224 Neighbor list builds = 52 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 : 893112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893112 -380.4152 -380.4152 6.9040775 -289.35539 86.040965 224.02666 -380.4152 0 893200 -380.41543 -380.41543 7.8433994 8.5880786 3.3978398 11.54428 -380.41543 0 893300 -380.41543 -380.41543 -3.623298 -3.9651454 -1.1870203 -5.7177285 -380.41543 0 893400 -380.41543 -380.41543 0.33298374 0.37979457 0.37567814 0.2434785 -380.41543 0 893500 -380.41543 -380.41543 0.21054135 0.16604942 0.18736568 0.27820893 -380.41543 0 893600 -380.41543 -380.41543 -0.0040329598 -0.014834508 -0.0002814643 0.0030170923 -380.41543 0 893700 -380.41543 -380.41543 -0.00058076483 7.1607798e-05 0.0019062281 -0.0037201304 -380.41543 0 893800 -380.41543 -380.41543 0.00018840546 0.00015335724 0.00023333162 0.00017852753 -380.41543 0 893900 -380.41543 -380.41543 2.9873603e-07 8.7640219e-07 1.7368749e-07 -1.5388157e-07 -380.41543 0 893979 -380.41543 -380.41543 -2.1346786e-08 -2.8660621e-08 -3.6293628e-09 -3.1750376e-08 -380.41543 0 Loop time of 1.51592 on 1 procs for 867 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.41520495 -380.415429571 -380.415429571 Force two-norm initial, final = 0.330202 3.78978e-11 Force max component initial, final = 0.252744 2.77295e-11 Final line search alpha, max atom move = 1 2.77295e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3581 | 1.3581 | 1.3581 | 0.0 | 89.59 Neigh | 0.021254 | 0.021254 | 0.021254 | 0.0 | 1.40 Comm | 0.034081 | 0.034081 | 0.034081 | 0.0 | 2.25 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.06 Other | | 0.1014 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 893979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893979 -380.40904 -380.40904 -6.0555538 -44.453147 -28.364226 54.650711 -380.40904 0 894000 -380.40907 -380.40907 -3.1790134 3.2085599 11.84648 -24.59208 -380.40907 0 894100 -380.40907 -380.40907 2.5397124 7.4362499 6.6121102 -6.4292229 -380.40907 0 894200 -380.40908 -380.40908 0.027235089 -0.094866018 -0.0072954692 0.18386675 -380.40908 0 894300 -380.40908 -380.40908 0.12156811 0.16652083 -0.0096387376 0.20782224 -380.40908 0 894400 -380.40908 -380.40908 -0.0098424482 -0.006204608 -0.011217901 -0.012104836 -380.40908 0 894500 -380.40908 -380.40908 -1.2912279e-06 3.3571698e-05 5.4735742e-07 -3.7992739e-05 -380.40908 0 894502 -380.40908 -380.40908 -0.00013159794 -0.00015929677 -0.0001117657 -0.00012373134 -380.40908 0 Loop time of 0.915095 on 1 procs for 523 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.409044012 -380.409076389 -380.409076389 Force two-norm initial, final = 0.0677168 2.02952e-07 Force max component initial, final = 0.0477375 1.39149e-07 Final line search alpha, max atom move = 1 1.39149e-07 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81315 | 0.81315 | 0.81315 | 0.0 | 88.86 Neigh | 0.02024 | 0.02024 | 0.02024 | 0.0 | 2.21 Comm | 0.020794 | 0.020794 | 0.020794 | 0.0 | 2.27 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.06 Other | | 0.06023 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 894502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894502 -380.4291 -380.4291 -34.019144 192.9405 -145.14069 -149.85724 -380.4291 0 894600 -380.42927 -380.42927 -9.9994262 -8.4012011 -16.432832 -5.1642458 -380.42927 0 894700 -380.42928 -380.42928 -1.5258143 -2.4626851 -2.1464036 0.031645819 -380.42928 0 894800 -380.42928 -380.42928 -0.056261141 0.28980059 0.091135596 -0.54971961 -380.42928 0 894900 -380.42928 -380.42928 -0.33862765 -0.82155084 -1.0934095 0.89907739 -380.42928 0 895000 -380.42928 -380.42928 -0.011373894 -0.030359498 -0.02629941 0.022537228 -380.42928 0 895100 -380.42928 -380.42928 -0.004089278 -0.013321811 -0.012069922 0.013123899 -380.42928 0 895200 -380.42928 -380.42928 -0.00025593422 0.00034155078 -0.0015599292 0.00045057577 -380.42928 0 895300 -380.42928 -380.42928 2.2343646e-07 1.3664616e-05 -1.4406118e-05 1.4118108e-06 -380.42928 0 895360 -380.42928 -380.42928 8.455958e-09 -1.6292976e-08 -3.3716201e-08 7.5377051e-08 -380.42928 0 Loop time of 1.48596 on 1 procs for 858 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 = -380.429100787 -380.429279073 -380.429279073 Force two-norm initial, final = 0.251077 9.15659e-11 Force max component initial, final = 0.168534 6.58455e-11 Final line search alpha, max atom move = 1 6.58455e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3184 | 1.3184 | 1.3184 | 0.0 | 88.72 Neigh | 0.035196 | 0.035196 | 0.035196 | 0.0 | 2.37 Comm | 0.034001 | 0.034001 | 0.034001 | 0.0 | 2.29 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.06 Other | | 0.0973 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 895360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895360 -380.47019 -380.47019 -85.286045 371.40175 -261.78075 -365.47913 -380.47019 0 895400 -380.47075 -380.47075 5.6778447 -8.7627979 12.311851 13.484481 -380.47075 0 895500 -380.47081 -380.47081 1.6233405 5.5194046 -5.3345711 4.685188 -380.47081 0 895600 -380.47082 -380.47082 0.12797565 1.2129945 2.1289664 -2.9580339 -380.47082 0 895700 -380.47082 -380.47082 -0.19184936 -0.93497038 -0.35571628 0.71513857 -380.47082 0 895800 -380.47082 -380.47082 -0.0056602712 0.0001169748 -0.0039599737 -0.013137815 -380.47082 0 895829 -380.47082 -380.47082 -0.062125942 -0.089936639 -0.00746705 -0.088974136 -380.47082 0 Loop time of 0.8782 on 1 procs for 469 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 = -380.47018684 -380.470818296 -380.470818296 Force two-norm initial, final = 0.513946 0.000111615 Force max component initial, final = 0.324405 7.85285e-05 Final line search alpha, max atom move = 1 7.85285e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74846 | 0.74846 | 0.74846 | 0.0 | 85.23 Neigh | 0.050516 | 0.050516 | 0.050516 | 0.0 | 5.75 Comm | 0.021258 | 0.021258 | 0.021258 | 0.0 | 2.42 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.06 Other | | 0.05734 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895829 -380.52441 -380.52441 -207.87683 341.06929 -385.78451 -578.91528 -380.52441 0 895900 -380.52563 -380.52563 -7.9513606 -4.851665 -3.2415246 -15.760892 -380.52563 0 896000 -380.52564 -380.52564 -1.6168933 2.6718991 -0.9349385 -6.5876404 -380.52564 0 896100 -380.52564 -380.52564 3.1514449 1.9135333 2.380846 5.1599554 -380.52564 0 896200 -380.52564 -380.52564 0.83461433 0.40378696 1.3648781 0.73517788 -380.52564 0 896300 -380.52564 -380.52564 -5.6102312e-05 0.005428939 0.01740579 -0.023003036 -380.52564 0 896400 -380.52564 -380.52564 0.0010484211 -0.0030226258 -0.0066141758 0.012782065 -380.52564 0 896404 -380.52564 -380.52564 0.0020819725 0.023274666 -0.029481058 0.01245231 -380.52564 0 Loop time of 1.05626 on 1 procs for 575 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 = -380.524411169 -380.525639701 -380.525639701 Force two-norm initial, final = 0.68398 3.90102e-05 Force max component initial, final = 0.505612 2.57479e-05 Final line search alpha, max atom move = 1 2.57479e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91456 | 0.91456 | 0.91456 | 0.0 | 86.58 Neigh | 0.046512 | 0.046512 | 0.046512 | 0.0 | 4.40 Comm | 0.02481 | 0.02481 | 0.02481 | 0.0 | 2.35 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.06 Other | | 0.06963 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 896404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896404 -380.58615 -380.58615 -425.48115 -3.0924779 -524.45629 -748.89467 -380.58615 0 896500 -380.58784 -380.58784 -8.3467277 -7.8248408 -21.761464 4.5461221 -380.58784 0 896600 -380.58787 -380.58787 0.03454736 -0.22781494 -0.065406174 0.3968632 -380.58787 0 896700 -380.58787 -380.58787 -0.035472126 0.0075107223 -0.038297111 -0.075629989 -380.58787 0 896800 -380.58787 -380.58787 -0.015306019 -0.015936328 -0.013524765 -0.016456964 -380.58787 0 896900 -380.58787 -380.58787 -9.8176119e-07 -2.6614207e-07 -2.2414432e-06 -4.376983e-07 -380.58787 0 896924 -380.58787 -380.58787 -2.8285893e-07 -4.9267238e-07 -5.8621009e-12 -3.5589854e-07 -380.58787 0 Loop time of 0.985012 on 1 procs for 520 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 = -380.586154958 -380.587866211 -380.587866211 Force two-norm initial, final = 0.808493 6.47395e-10 Force max component initial, final = 0.653956 4.30031e-10 Final line search alpha, max atom move = 1 4.30031e-10 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79798 | 0.79798 | 0.79798 | 0.0 | 81.01 Neigh | 0.1005 | 0.1005 | 0.1005 | 0.0 | 10.20 Comm | 0.025515 | 0.025515 | 0.025515 | 0.0 | 2.59 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.05 Other | | 0.06038 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 140 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896924 -380.6491 -380.6491 -472.62888 -121.63336 -624.16383 -672.08944 -380.6491 0 897000 -380.65025 -380.65025 61.961073 77.113875 63.794494 44.974849 -380.65025 0 897100 -380.65026 -380.65026 -0.10221734 3.5233701 -2.8247677 -1.0052544 -380.65026 0 897200 -380.65026 -380.65026 -0.025807599 0.044860556 -0.15048041 0.028197059 -380.65026 0 897205 -380.65026 -380.65026 0.083610284 0.11867777 0.03605188 0.096101198 -380.65026 0 Loop time of 0.536572 on 1 procs for 281 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 = -380.649100573 -380.650255533 -380.650255533 Force two-norm initial, final = 0.814687 0.000145773 Force max component initial, final = 0.586713 0.00010356 Final line search alpha, max atom move = 1 0.00010356 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44515 | 0.44515 | 0.44515 | 0.0 | 82.96 Neigh | 0.043301 | 0.043301 | 0.043301 | 0.0 | 8.07 Comm | 0.013756 | 0.013756 | 0.013756 | 0.0 | 2.56 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.06 Other | | 0.034 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 897205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897205 -380.6993 -380.6993 -347.00061 52.550439 -651.52313 -442.02916 -380.6993 0 897300 -380.69978 -380.69978 -5.8434139 -0.38141149 -13.596565 -3.5522658 -380.69978 0 897400 -380.69978 -380.69978 1.5002014 0.88257091 1.7732733 1.84476 -380.69978 0 897500 -380.69978 -380.69978 0.0044890957 0.032730747 0.026234687 -0.045498147 -380.69978 0 897600 -380.69978 -380.69978 -0.0010456603 -0.0011632446 -0.00099815987 -0.00097557644 -380.69978 0 897700 -380.69978 -380.69978 4.5024389e-05 2.7505126e-05 1.5577111e-05 9.199093e-05 -380.69978 0 897800 -380.69978 -380.69978 3.5961234e-06 4.5676865e-06 3.8667197e-06 2.3539641e-06 -380.69978 0 897900 -380.69978 -380.69978 -6.9376332e-09 -3.337095e-10 -1.0701506e-08 -9.7776835e-09 -380.69978 0 897942 -380.69978 -380.69978 2.0500563e-09 1.6904619e-09 1.2113196e-09 3.2483875e-09 -380.69978 0 Loop time of 1.268 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 = -380.699301272 -380.699781662 -380.699781662 Force two-norm initial, final = 0.691249 4.57449e-12 Force max component initial, final = 0.568589 2.83456e-12 Final line search alpha, max atom move = 1 2.83456e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1167 | 1.1167 | 1.1167 | 0.0 | 88.07 Neigh | 0.037712 | 0.037712 | 0.037712 | 0.0 | 2.97 Comm | 0.02962 | 0.02962 | 0.02962 | 0.0 | 2.34 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.06 Other | | 0.08304 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 897942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897942 -380.72589 -380.72589 -174.17062 302.18484 -612.43765 -212.25904 -380.72589 0 898000 -380.72612 -380.72612 -2.3165441 1.2016298 -3.4585483 -4.6927136 -380.72612 0 898100 -380.72613 -380.72613 -0.020875705 2.0999317 0.52943602 -2.6919949 -380.72613 0 898200 -380.72613 -380.72613 0.12728709 -0.022632666 0.039598056 0.36489587 -380.72613 0 898300 -380.72613 -380.72613 0.010774491 0.0091166456 0.010573788 0.01263304 -380.72613 0 898400 -380.72613 -380.72613 9.833785e-05 9.8746064e-05 0.00010158858 9.4678903e-05 -380.72613 0 898500 -380.72613 -380.72613 8.4423305e-08 -8.4348406e-07 -7.5240463e-07 1.8491586e-06 -380.72613 0 898600 -380.72613 -380.72613 -1.2560838e-08 -1.8445757e-08 -5.0926158e-09 -1.4144142e-08 -380.72613 0 898641 -380.72613 -380.72613 3.6362318e-09 3.8224804e-09 2.6836262e-09 4.4025888e-09 -380.72613 0 Loop time of 1.18066 on 1 procs for 699 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 = -380.725887711 -380.726129994 -380.726129994 Force two-norm initial, final = 0.624629 7.53994e-12 Force max component initial, final = 0.534364 3.84109e-12 Final line search alpha, max atom move = 1 3.84109e-12 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0516 | 1.0516 | 1.0516 | 0.0 | 89.07 Neigh | 0.023139 | 0.023139 | 0.023139 | 0.0 | 1.96 Comm | 0.026861 | 0.026861 | 0.026861 | 0.0 | 2.28 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.06 Other | | 0.07817 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 898641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898641 -380.72376 -380.72376 11.250978 546.99275 -528.21986 14.980051 -380.72376 0 898700 -380.72398 -380.72398 -0.43724272 -0.12262703 0.84343179 -2.0325329 -380.72398 0 898800 -380.72398 -380.72398 -0.23411448 -1.9707473 0.52182767 0.74657619 -380.72398 0 898900 -380.72398 -380.72398 0.99838237 1.3414996 0.88283531 0.77081219 -380.72398 0 899000 -380.72398 -380.72398 0.17642713 0.093660263 0.3320299 0.10359121 -380.72398 0 899100 -380.72398 -380.72398 -0.0073758797 0.00023433364 -0.038630991 0.016269019 -380.72398 0 899200 -380.72398 -380.72398 2.2261531e-05 3.4165093e-06 0.00025910422 -0.00019573614 -380.72398 0 899300 -380.72398 -380.72398 4.2254361e-06 1.1871536e-06 3.375417e-06 8.1137376e-06 -380.72398 0 899400 -380.72398 -380.72398 -8.5600698e-08 5.0314663e-08 3.8948671e-07 -6.9660347e-07 -380.72398 0 899456 -380.72398 -380.72398 -1.0899586e-08 -1.8599201e-08 -8.7567704e-09 -5.3427852e-09 -380.72398 0 Loop time of 1.29736 on 1 procs for 815 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 = -380.723761563 -380.723981539 -380.723981539 Force two-norm initial, final = 0.663671 2.35481e-11 Force max component initial, final = 0.477211 1.62198e-11 Final line search alpha, max atom move = 1 1.62198e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1702 | 1.1702 | 1.1702 | 0.0 | 90.20 Neigh | 0.010519 | 0.010519 | 0.010519 | 0.0 | 0.81 Comm | 0.029141 | 0.029141 | 0.029141 | 0.0 | 2.25 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.06 Other | | 0.0865 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 899456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899456 -380.69082 -380.69082 171.53222 707.38752 -425.50709 232.71621 -380.69082 0 899500 -380.69114 -380.69114 -11.555715 -16.856404 -5.6875481 -12.123195 -380.69114 0 899600 -380.69115 -380.69115 0.079883263 0.012865976 -0.062655071 0.28943888 -380.69115 0 899700 -380.69115 -380.69115 0.070559896 0.088881648 0.087460352 0.035337686 -380.69115 0 899800 -380.69115 -380.69115 -0.00014394198 -0.00015213569 0.00022247151 -0.00050216177 -380.69115 0 899884 -380.69115 -380.69115 -3.2212266e-07 -6.508287e-06 -5.560071e-06 1.110199e-05 -380.69115 0 Loop time of 0.688234 on 1 procs for 428 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.690820917 -380.691150506 -380.691150506 Force two-norm initial, final = 0.748855 1.25565e-08 Force max component initial, final = 0.617147 9.68623e-09 Final line search alpha, max atom move = 1 9.68623e-09 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60688 | 0.60688 | 0.60688 | 0.0 | 88.18 Neigh | 0.020133 | 0.020133 | 0.020133 | 0.0 | 2.93 Comm | 0.016319 | 0.016319 | 0.016319 | 0.0 | 2.37 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.06 Other | | 0.04439 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899884 -380.62639 -380.62639 265.03825 715.14098 -327.72535 407.69912 -380.62639 0 899900 -380.62684 -380.62684 -70.347666 3.3560817 -68.362091 -146.03699 -380.62684 0 900000 -380.6269 -380.6269 2.8294998 -1.055486 4.5126188 5.0313667 -380.6269 0 900100 -380.6269 -380.6269 0.074066371 -0.11988108 0.11011511 0.23196508 -380.6269 0 900200 -380.6269 -380.6269 -0.23618524 -0.24035101 -0.18068647 -0.28751824 -380.6269 0 900300 -380.6269 -380.6269 0.00014964291 0.0013024072 6.0909658e-05 -0.00091438813 -380.6269 0 900350 -380.6269 -380.6269 0.00013221224 0.00018339115 5.5608841e-05 0.00015763673 -380.6269 0 Loop time of 0.809827 on 1 procs for 466 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.626394112 -380.626899219 -380.626899219 Force two-norm initial, final = 0.774797 2.47303e-07 Force max component initial, final = 0.623979 1.59971e-07 Final line search alpha, max atom move = 1 1.59971e-07 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68006 | 0.68006 | 0.68006 | 0.0 | 83.98 Neigh | 0.058003 | 0.058003 | 0.058003 | 0.0 | 7.16 Comm | 0.020211 | 0.020211 | 0.020211 | 0.0 | 2.50 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.06 Other | | 0.05097 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 900350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900350 -380.53101 -380.53101 283.01946 584.16659 -249.01315 513.90493 -380.53101 0 900400 -380.53169 -380.53169 0.9755026 -32.636013 -0.68601616 36.248537 -380.53169 0 900500 -380.53172 -380.53172 0.33574326 2.5963509 0.73642382 -2.325545 -380.53172 0 900600 -380.53172 -380.53172 -0.19407174 0.52492821 -1.0370257 -0.070117765 -380.53172 0 900700 -380.53172 -380.53172 -0.0041712193 -0.0042403686 -0.0060532274 -0.0022200618 -380.53172 0 900800 -380.53172 -380.53172 1.0562974e-05 -0.00039885556 0.00074653376 -0.00031598928 -380.53172 0 900900 -380.53172 -380.53172 3.6899187e-07 -3.8877512e-06 -2.3482326e-06 7.3429594e-06 -380.53172 0 901000 -380.53172 -380.53172 -1.0320542e-07 -1.2264583e-07 -1.3792307e-07 -4.9047371e-08 -380.53172 0 901100 -380.53172 -380.53172 -3.1758758e-09 -2.4844867e-09 -2.3024945e-09 -4.7406463e-09 -380.53172 0 901106 -380.53172 -380.53172 1.504915e-09 8.2561932e-10 4.1355151e-10 3.2755743e-09 -380.53172 0 Loop time of 1.24209 on 1 procs for 756 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 = -380.531007306 -380.531720036 -380.531720036 Force two-norm initial, final = 0.716699 3.30267e-12 Force max component initial, final = 0.509788 2.85854e-12 Final line search alpha, max atom move = 1 2.85854e-12 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0843 | 1.0843 | 1.0843 | 0.0 | 87.30 Neigh | 0.046957 | 0.046957 | 0.046957 | 0.0 | 3.78 Comm | 0.029532 | 0.029532 | 0.029532 | 0.0 | 2.38 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.06 Other | | 0.08035 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 901106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901106 -380.40716 -380.40716 235.52277 336.12223 -201.31129 571.75737 -380.40716 0 901200 -380.40821 -380.40821 4.187922 4.1075225 4.9693486 3.4868948 -380.40821 0 901300 -380.40822 -380.40822 0.41477995 -0.035790892 0.87844987 0.40168087 -380.40822 0 901400 -380.40822 -380.40822 0.50691578 0.4108159 0.59818135 0.51175009 -380.40822 0 901500 -380.40822 -380.40822 -0.11049631 -0.14658923 0.031203362 -0.21610308 -380.40822 0 901600 -380.40822 -380.40822 -0.044746986 0.014714212 -0.087496789 -0.061458381 -380.40822 0 901700 -380.40822 -380.40822 -0.0048148518 -0.0086522268 -0.0015461204 -0.0042462082 -380.40822 0 901800 -380.40822 -380.40822 -0.00044879505 -0.00013093708 -0.0004222474 -0.00079320067 -380.40822 0 901900 -380.40822 -380.40822 -9.8140354e-07 9.0173281e-07 7.3617868e-07 -4.5821221e-06 -380.40822 0 902000 -380.40822 -380.40822 -1.553799e-09 -5.4456833e-09 -9.649542e-09 1.0433828e-08 -380.40822 0 902100 -380.40822 -380.40822 -2.681125e-09 -9.7981432e-10 -7.1262104e-09 6.2649732e-11 -380.40822 0 902119 -380.40822 -380.40822 5.9444123e-09 8.7335737e-09 2.4134424e-09 6.6862209e-09 -380.40822 0 Loop time of 1.6534 on 1 procs for 1013 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 = -380.407156278 -380.408218305 -380.408218305 Force two-norm initial, final = 0.613237 1.27148e-11 Force max component initial, final = 0.499053 7.62327e-12 Final line search alpha, max atom move = 1 7.62327e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.468 | 1.468 | 1.468 | 0.0 | 88.79 Neigh | 0.036378 | 0.036378 | 0.036378 | 0.0 | 2.20 Comm | 0.038546 | 0.038546 | 0.038546 | 0.0 | 2.33 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.001029 | 0.001029 | 0.001029 | 0.0 | 0.06 Other | | 0.1092 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5914 ave 5914 max 5914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 902119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902119 -380.25893 -380.25893 120.91654 -53.806611 -203.59328 620.14949 -380.25893 0 902200 -380.26066 -380.26066 -7.4316745 -49.947248 8.9587169 18.693507 -380.26066 0 902300 -380.26068 -380.26068 0.23961607 0.085237938 0.00066331739 0.63294696 -380.26068 0 902400 -380.26068 -380.26068 -0.0017098021 -0.010520242 0.079332318 -0.073941482 -380.26068 0 902500 -380.26068 -380.26068 -0.00080205736 -0.00048883663 -0.00089684174 -0.0010204937 -380.26068 0 902600 -380.26068 -380.26068 -6.4880619e-05 -4.4178288e-05 -7.4348487e-05 -7.6115081e-05 -380.26068 0 902700 -380.26068 -380.26068 -3.9217852e-08 1.0650633e-08 -5.5911379e-08 -7.2392811e-08 -380.26068 0 902796 -380.26068 -380.26068 -3.9812729e-09 1.8667041e-10 -5.3532431e-09 -6.7772461e-09 -380.26068 0 Loop time of 1.16901 on 1 procs for 677 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 = -380.258925201 -380.260684435 -380.260684435 Force two-norm initial, final = 0.586856 8.9412e-12 Force max component initial, final = 0.541391 5.9152e-12 Final line search alpha, max atom move = 1 5.9152e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0228 | 1.0228 | 1.0228 | 0.0 | 87.49 Neigh | 0.040256 | 0.040256 | 0.040256 | 0.0 | 3.44 Comm | 0.027516 | 0.027516 | 0.027516 | 0.0 | 2.35 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.06 Other | | 0.07753 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 902796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902796 -380.09181 -380.09181 31.60842 -391.33842 -190.31093 676.47461 -380.09181 0 902800 -380.09345 -380.09345 688.73196 1005.5233 235.56893 825.10368 -380.09345 0 902900 -380.09477 -380.09477 2.0188136 6.5448695 1.9633353 -2.451764 -380.09477 0 903000 -380.09478 -380.09478 0.52060002 0.56020917 0.52529817 0.47629271 -380.09478 0 903100 -380.09478 -380.09478 0.032703672 0.04933232 0.041658908 0.0071197878 -380.09478 0 903200 -380.09478 -380.09478 0.014179028 0.0033670055 0.021607291 0.017562789 -380.09478 0 903300 -380.09478 -380.09478 0.00056256196 0.0010313573 0.00043520972 0.00022111883 -380.09478 0 903400 -380.09478 -380.09478 9.1538746e-06 1.4838896e-05 5.7615491e-05 -4.4992764e-05 -380.09478 0 903500 -380.09478 -380.09478 -4.1568846e-09 4.0214648e-07 -1.4462276e-07 -2.6999438e-07 -380.09478 0 903600 -380.09478 -380.09478 -2.4874163e-09 4.8318627e-08 -4.9642889e-08 -6.1379875e-09 -380.09478 0 903654 -380.09478 -380.09478 -5.344357e-09 -1.2940034e-08 -5.6584641e-09 2.5654269e-09 -380.09478 0 Loop time of 1.67238 on 1 procs for 858 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 = -380.091810446 -380.094780361 -380.094780361 Force two-norm initial, final = 0.722189 1.48386e-11 Force max component initial, final = 0.590648 1.13038e-11 Final line search alpha, max atom move = 1 1.13038e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4688 | 1.4688 | 1.4688 | 0.0 | 87.83 Neigh | 0.049948 | 0.049948 | 0.049948 | 0.0 | 2.99 Comm | 0.051702 | 0.051702 | 0.051702 | 0.0 | 3.09 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.06 Other | | 0.1008 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 903654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903654 -379.91543 -379.91543 53.833811 -472.09591 -92.86741 726.46475 -379.91543 0 903700 -379.91977 -379.91977 -58.985468 -73.466938 -6.4168303 -97.072637 -379.91977 0 903800 -379.91997 -379.91997 -17.672424 -17.323205 -21.427595 -14.266471 -379.91997 0 903900 -379.91997 -379.91997 -0.15988222 1.1853527 2.212591 -3.8775904 -379.91997 0 904000 -379.91997 -379.91997 3.9542045 1.5907725 2.1402054 8.1316356 -379.91997 0 904100 -379.91998 -379.91998 1.3416498 0.85076153 1.5933799 1.5808079 -379.91998 0 904200 -379.91998 -379.91998 0.00072417256 0.0043717328 0.0016102389 -0.0038094541 -379.91998 0 904300 -379.91998 -379.91998 -0.00059234074 0.0031687612 -0.00096411132 -0.0039816721 -379.91998 0 904400 -379.91998 -379.91998 -2.3991195e-07 2.0563728e-05 -1.5826437e-05 -5.4570272e-06 -379.91998 0 904467 -379.91998 -379.91998 -5.2313999e-07 -4.383514e-07 -5.3804758e-07 -5.9302099e-07 -379.91998 0 Loop time of 1.55106 on 1 procs for 813 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 = -379.915434613 -379.919975699 -379.919975699 Force two-norm initial, final = 0.787754 8.00482e-10 Force max component initial, final = 0.634392 5.17701e-10 Final line search alpha, max atom move = 1 5.17701e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2524 | 1.2524 | 1.2524 | 0.0 | 80.74 Neigh | 0.16076 | 0.16076 | 0.16076 | 0.0 | 10.36 Comm | 0.040726 | 0.040726 | 0.040726 | 0.0 | 2.63 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.06 Other | | 0.09615 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 Neighbor list builds = 218 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904467 -379.74225 -379.74225 121.73274 -392.48843 18.62308 739.06357 -379.74225 0 904500 -379.7471 -379.7471 -24.367421 -8.0284553 -62.6031 -2.4707084 -379.7471 0 904600 -379.74806 -379.74806 26.99118 31.240235 2.9213997 46.811904 -379.74806 0 904700 -379.74808 -379.74808 0.12724517 1.1015406 -4.1338344 3.4140293 -379.74808 0 904800 -379.74808 -379.74808 0.0072488133 1.0397307 -0.36038164 -0.65760258 -379.74808 0 904900 -379.74808 -379.74808 0.026831641 0.065744762 -0.021718289 0.036468448 -379.74808 0 905000 -379.74808 -379.74808 0.0012346226 0.0005944528 0.0019794397 0.0011299752 -379.74808 0 905100 -379.74808 -379.74808 2.4317134e-05 -8.1408912e-06 0.00010381631 -2.2724015e-05 -379.74808 0 905200 -379.74808 -379.74808 1.8741534e-08 1.5583933e-07 1.1803536e-07 -2.1765008e-07 -379.74808 0 905260 -379.74808 -379.74808 -6.9172029e-09 -1.1106236e-08 -1.0061075e-08 4.1570231e-10 -379.74808 0 Loop time of 1.54782 on 1 procs for 793 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 = -379.742246593 -379.748084263 -379.748084263 Force two-norm initial, final = 0.765527 1.38449e-11 Force max component initial, final = 0.645567 9.70916e-12 Final line search alpha, max atom move = 1 9.70916e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3092 | 1.3092 | 1.3092 | 0.0 | 84.58 Neigh | 0.10617 | 0.10617 | 0.10617 | 0.0 | 6.86 Comm | 0.036199 | 0.036199 | 0.036199 | 0.0 | 2.34 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.06 Other | | 0.09521 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35903 ave 35903 max 35903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35903 Ave neighs/atom = 309.509 Neighbor list builds = 134 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905260 -379.75742 -379.75742 -11.76642 -14.232785 25.243226 -46.3097 -379.75742 0 905300 -379.75744 -379.75744 -2.2063979 0.60660618 -3.4578545 -3.7679455 -379.75744 0 905400 -379.75744 -379.75744 -0.14424168 -0.1095045 -0.13634177 -0.18687878 -379.75744 0 905500 -379.75744 -379.75744 -0.0049621166 -0.0015673051 -0.0039344607 -0.0093845839 -379.75744 0 905600 -379.75744 -379.75744 -0.001575289 -0.0019111392 -0.0008907077 -0.0019240202 -379.75744 0 905700 -379.75744 -379.75744 3.4362224e-07 -1.1136173e-06 -1.7578599e-06 3.902344e-06 -379.75744 0 905800 -379.75744 -379.75744 -5.002815e-09 -1.7970516e-08 -4.4738959e-09 7.4359672e-09 -379.75744 0 905845 -379.75744 -379.75744 2.8999751e-09 -2.4435097e-10 1.250696e-09 7.6935802e-09 -379.75744 0 Loop time of 1.22275 on 1 procs for 585 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 = -379.757424569 -379.757440608 -379.757440608 Force two-norm initial, final = 0.0489144 7.46035e-12 Force max component initial, final = 0.0404681 6.72316e-12 Final line search alpha, max atom move = 1 6.72316e-12 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0892 | 1.0892 | 1.0892 | 0.0 | 89.08 Neigh | 0.013778 | 0.013778 | 0.013778 | 0.0 | 1.13 Comm | 0.022743 | 0.022743 | 0.022743 | 0.0 | 1.86 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.05 Other | | 0.09624 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35903 ave 35903 max 35903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35903 Ave neighs/atom = 309.509 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 : 905845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905845 -379.59315 -379.59315 144.79988 -285.59841 27.956259 692.04179 -379.59315 0 905900 -379.59854 -379.59854 83.043098 36.902888 56.966667 155.25974 -379.59854 0 906000 -379.59883 -379.59883 21.767316 23.540622 46.141221 -4.379894 -379.59883 0 906100 -379.59886 -379.59886 -7.5131789 -11.953494 -14.951228 4.3651854 -379.59886 0 906200 -379.59886 -379.59886 5.6228272 5.3202639 7.1341463 4.4140714 -379.59886 0 906300 -379.59887 -379.59887 0.23714626 0.14386503 0.31533787 0.2522359 -379.59887 0 906400 -379.59887 -379.59887 0.051767271 0.11765219 0.08722119 -0.04957157 -379.59887 0 906500 -379.59887 -379.59887 0.00014561592 0.00025753156 -0.00054313398 0.00072245018 -379.59887 0 906600 -379.59887 -379.59887 5.8898896e-05 5.15695e-05 5.6472632e-05 6.8654556e-05 -379.59887 0 906635 -379.59887 -379.59887 -7.3070579e-07 -7.6588574e-07 -7.598073e-07 -6.6642433e-07 -379.59887 0 Loop time of 1.6427 on 1 procs for 790 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 = -379.593146819 -379.5988657 -379.5988657 Force two-norm initial, final = 0.691594 1.29857e-09 Force max component initial, final = 0.604732 6.69772e-10 Final line search alpha, max atom move = 1 6.69772e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2799 | 1.2799 | 1.2799 | 0.0 | 77.91 Neigh | 0.21258 | 0.21258 | 0.21258 | 0.0 | 12.94 Comm | 0.042027 | 0.042027 | 0.042027 | 0.0 | 2.56 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.05 Other | | 0.1072 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35887 ave 35887 max 35887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35887 Ave neighs/atom = 309.371 Neighbor list builds = 308 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906635 -379.45342 -379.45342 154.38433 -185.16371 -5.5659638 653.88267 -379.45342 0 906700 -379.45855 -379.45855 -47.687139 -62.305132 -24.891093 -55.865193 -379.45855 0 906800 -379.45871 -379.45871 0.22051252 0.089345987 1.1357027 -0.56351113 -379.45871 0 906900 -379.45871 -379.45871 0.75686123 1.0974255 -0.808465 1.9816232 -379.45871 0 907000 -379.45871 -379.45871 0.27479483 0.32521234 0.19435111 0.30482103 -379.45871 0 907100 -379.45871 -379.45871 0.48671587 1.3725423 0.057620952 0.029984333 -379.45871 0 907200 -379.45871 -379.45871 0.22964812 0.59199688 0.24209632 -0.14514884 -379.45871 0 907300 -379.45871 -379.45871 0.074001348 0.032924478 0.10459126 0.08448831 -379.45871 0 907400 -379.45871 -379.45871 0.01516993 0.0057626638 -0.0011852332 0.040932361 -379.45871 0 907500 -379.45871 -379.45871 -0.032855354 -0.05053762 -0.1185039 0.070475461 -379.45871 0 907600 -379.45871 -379.45871 -0.066005263 -0.042324489 -0.040614087 -0.11507721 -379.45871 0 907700 -379.45871 -379.45871 -0.0084681285 -0.0041448758 0.0083916346 -0.029651144 -379.45871 0 907800 -379.45871 -379.45871 3.7939003e-06 5.8411641e-05 -3.1879664e-05 -1.5150277e-05 -379.45871 0 907900 -379.45871 -379.45871 -6.6573651e-07 -5.4601147e-06 4.3235995e-06 -8.6069434e-07 -379.45871 0 908000 -379.45871 -379.45871 1.0581018e-07 1.5279823e-07 1.6304391e-08 1.483279e-07 -379.45871 0 908045 -379.45871 -379.45871 -2.4163485e-09 -4.3559645e-09 5.8626909e-10 -3.4793502e-09 -379.45871 0 Loop time of 2.41148 on 1 procs for 1410 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 = -379.453418166 -379.458714288 -379.458714288 Force two-norm initial, final = 0.628845 5.23053e-12 Force max component initial, final = 0.57165 3.81082e-12 Final line search alpha, max atom move = 1 3.81082e-12 Iterations, force evaluations = 1410 2820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1078 | 2.1078 | 2.1078 | 0.0 | 87.41 Neigh | 0.088036 | 0.088036 | 0.088036 | 0.0 | 3.65 Comm | 0.056519 | 0.056519 | 0.056519 | 0.0 | 2.34 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.01 Modify | 0.0014489 | 0.0014489 | 0.0014489 | 0.0 | 0.06 Other | | 0.1574 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 Neighbor list builds = 121 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908045 -379.33719 -379.33719 144.09287 -130.14813 -68.987228 631.41397 -379.33719 0 908100 -379.34142 -379.34142 -1.6633401 -0.43401251 10.256102 -14.81211 -379.34142 0 908200 -379.34173 -379.34173 -13.921474 -15.404068 -10.648982 -15.711372 -379.34173 0 908300 -379.34174 -379.34174 -0.57977061 -0.17877991 -0.34863103 -1.2119009 -379.34174 0 908400 -379.34174 -379.34174 -0.033903339 -0.061856688 -0.391332 0.35147867 -379.34174 0 908500 -379.34174 -379.34174 0.078049919 0.02663816 0.055207797 0.1523038 -379.34174 0 908600 -379.34174 -379.34174 -0.0003750922 -0.0010984051 -0.00051802506 0.00049115351 -379.34174 0 908700 -379.34174 -379.34174 -9.2554279e-05 -0.0013453445 0.00092037549 0.00014730621 -379.34174 0 908800 -379.34174 -379.34174 2.5408498e-08 1.3197346e-06 -2.2796986e-06 1.0361895e-06 -379.34174 0 908900 -379.34174 -379.34174 9.8999427e-08 4.2230068e-07 3.181697e-07 -4.434721e-07 -379.34174 0 908970 -379.34174 -379.34174 1.9956686e-09 2.1873218e-09 2.8389098e-09 9.6077412e-10 -379.34174 0 Loop time of 1.90838 on 1 procs for 925 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 = -379.337186406 -379.341736793 -379.341736793 Force two-norm initial, final = 0.593985 5.15961e-12 Force max component initial, final = 0.55228 2.48426e-12 Final line search alpha, max atom move = 1 2.48426e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6205 | 1.6205 | 1.6205 | 0.0 | 84.92 Neigh | 0.13566 | 0.13566 | 0.13566 | 0.0 | 7.11 Comm | 0.041788 | 0.041788 | 0.041788 | 0.0 | 2.19 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.01 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.05 Other | | 0.1092 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35849 ave 35849 max 35849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35849 Ave neighs/atom = 309.043 Neighbor list builds = 157 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908970 -379.24676 -379.24676 87.478452 -178.84394 -153.85302 595.13232 -379.24676 0 909000 -379.24967 -379.24967 197.89578 304.56878 137.69107 151.42749 -379.24967 0 909100 -379.25006 -379.25006 -0.085926049 -4.313416 5.1116982 -1.0560604 -379.25006 0 909200 -379.25006 -379.25006 4.601383 -1.1903776 5.1120642 9.8824625 -379.25006 0 909300 -379.25007 -379.25007 1.4424017 3.1112309 3.5088418 -2.2928677 -379.25007 0 909400 -379.25007 -379.25007 -0.19270701 -0.31356591 -1.1024049 0.83784977 -379.25007 0 909500 -379.25007 -379.25007 -0.015511047 0.007340835 0.015938281 -0.069812257 -379.25007 0 909600 -379.25007 -379.25007 -0.00280033 -0.0068176477 0.0028575924 -0.0044409348 -379.25007 0 909700 -379.25007 -379.25007 -8.9958748e-05 -0.00015570791 -0.00023515678 0.00012098844 -379.25007 0 909800 -379.25007 -379.25007 2.5800805e-07 2.1133437e-06 -1.6749763e-06 3.3565676e-07 -379.25007 0 909880 -379.25007 -379.25007 7.0305579e-09 1.7837443e-08 3.9404923e-09 -6.8626109e-10 -379.25007 0 Loop time of 1.6196 on 1 procs for 910 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.2467588 -379.250067283 -379.250067283 Force two-norm initial, final = 0.576314 1.8772e-11 Force max component initial, final = 0.520803 1.56179e-11 Final line search alpha, max atom move = 1 1.56179e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4234 | 1.4234 | 1.4234 | 0.0 | 87.89 Neigh | 0.048773 | 0.048773 | 0.048773 | 0.0 | 3.01 Comm | 0.03782 | 0.03782 | 0.03782 | 0.0 | 2.34 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.0010519 | 0.0010519 | 0.0010519 | 0.0 | 0.06 Other | | 0.1084 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35840 ave 35840 max 35840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35840 Ave neighs/atom = 308.966 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909880 -379.18011 -379.18011 -39.652998 -405.44127 -199.67178 486.15406 -379.18011 0 909900 -379.1814 -379.1814 -17.998152 -40.728509 -4.5103817 -8.7555645 -379.1814 0 910000 -379.18177 -379.18177 -4.5186038 -11.047482 -3.3660352 0.85770542 -379.18177 0 910100 -379.18177 -379.18177 -1.5640942 -1.2875262 -2.6586029 -0.74615354 -379.18177 0 910200 -379.18178 -379.18178 0.17455716 -0.28244981 -0.14165463 0.94777593 -379.18178 0 910300 -379.18178 -379.18178 0.054649054 0.021075345 0.048043258 0.094828558 -379.18178 0 910400 -379.18178 -379.18178 0.0024785602 -0.0052805421 -0.00080770312 0.013523926 -379.18178 0 910409 -379.18178 -379.18178 -0.015805389 -0.011053329 -0.013378345 -0.022984493 -379.18178 0 Loop time of 0.962231 on 1 procs for 529 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.180114772 -379.181776087 -379.181776087 Force two-norm initial, final = 0.586985 2.52822e-05 Force max component initial, final = 0.42561 2.01165e-05 Final line search alpha, max atom move = 1 2.01165e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80496 | 0.80496 | 0.80496 | 0.0 | 83.66 Neigh | 0.0719 | 0.0719 | 0.0719 | 0.0 | 7.47 Comm | 0.024091 | 0.024091 | 0.024091 | 0.0 | 2.50 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.06 Other | | 0.06053 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35826 ave 35826 max 35826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35826 Ave neighs/atom = 308.845 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 : 910409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910409 -379.13266 -379.13266 -134.15109 -552.48604 -187.08298 337.11574 -379.13266 0 910500 -379.13327 -379.13327 17.149976 22.339853 16.636345 12.473732 -379.13327 0 910600 -379.13328 -379.13328 1.9688927 0.86235787 -0.092037629 5.1363578 -379.13328 0 910700 -379.13329 -379.13329 -0.4205254 -1.2484349 -1.7897318 1.7765905 -379.13329 0 910800 -379.13329 -379.13329 -0.11217539 -0.096801231 -0.52401614 0.28429121 -379.13329 0 910900 -379.13329 -379.13329 7.4465056e-05 0.010684828 -0.024598374 0.014136941 -379.13329 0 911000 -379.13329 -379.13329 -8.8016424e-05 -0.00021643161 0.00033598313 -0.00038360079 -379.13329 0 911100 -379.13329 -379.13329 -6.9630837e-06 -1.0733726e-05 -1.7257555e-05 7.1020296e-06 -379.13329 0 911200 -379.13329 -379.13329 1.9188589e-08 4.1588256e-08 7.312514e-09 8.6649959e-09 -379.13329 0 911246 -379.13329 -379.13329 6.6828083e-09 1.148144e-08 4.7974937e-09 3.7694909e-09 -379.13329 0 Loop time of 1.4943 on 1 procs for 837 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 = -379.132664655 -379.133286176 -379.133286176 Force two-norm initial, final = 0.591308 1.84507e-11 Force max component initial, final = 0.483781 1.00571e-11 Final line search alpha, max atom move = 1 1.00571e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3107 | 1.3107 | 1.3107 | 0.0 | 87.72 Neigh | 0.047774 | 0.047774 | 0.047774 | 0.0 | 3.20 Comm | 0.035018 | 0.035018 | 0.035018 | 0.0 | 2.34 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.0010171 | 0.0010171 | 0.0010171 | 0.0 | 0.07 Other | | 0.09957 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 911246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911246 -379.10477 -379.10477 -106.84639 -391.6212 -130.14847 201.23049 -379.10477 0 911300 -379.10495 -379.10495 -0.55180551 8.5559788 5.1436856 -15.355081 -379.10495 0 911400 -379.10498 -379.10498 -2.1726311 1.6534191 1.2276817 -9.3989943 -379.10498 0 911500 -379.10498 -379.10498 -0.79364408 -0.84679809 -0.9324653 -0.60166886 -379.10498 0 911600 -379.10498 -379.10498 0.47273102 0.36901136 0.4836952 0.56548651 -379.10498 0 911617 -379.10498 -379.10498 -0.012399944 -0.00091964097 -0.026344475 -0.0099357177 -379.10498 0 Loop time of 0.687249 on 1 procs for 371 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 = -379.104771364 -379.104982019 -379.104982019 Force two-norm initial, final = 0.402592 6.27432e-05 Force max component initial, final = 0.342933 2.30691e-05 Final line search alpha, max atom move = 1 2.30691e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57036 | 0.57036 | 0.57036 | 0.0 | 82.99 Neigh | 0.056108 | 0.056108 | 0.056108 | 0.0 | 8.16 Comm | 0.017291 | 0.017291 | 0.017291 | 0.0 | 2.52 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.06 Other | | 0.043 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 911617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911617 -379.0988 -379.0988 -23.40028 -74.476463 -44.642268 48.917892 -379.0988 0 911700 -379.09883 -379.09883 0.38991472 3.4184708 -2.9059093 0.65718258 -379.09883 0 911800 -379.09884 -379.09884 3.8532299 4.0301763 7.3730509 0.15646259 -379.09884 0 911900 -379.09884 -379.09884 2.0031725 1.8109478 1.4761497 2.7224199 -379.09884 0 912000 -379.09884 -379.09884 0.084474832 0.91527652 -0.19249221 -0.46935981 -379.09884 0 912100 -379.09884 -379.09884 -0.041389091 0.069720395 -0.053499201 -0.14038847 -379.09884 0 912192 -379.09884 -379.09884 0.015248927 0.0048661859 0.0054698493 0.035410745 -379.09884 0 Loop time of 1.00792 on 1 procs for 575 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.098797124 -379.098839526 -379.098839526 Force two-norm initial, final = 0.0878702 5.38842e-05 Force max component initial, final = 0.0652167 3.10065e-05 Final line search alpha, max atom move = 1 3.10065e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88454 | 0.88454 | 0.88454 | 0.0 | 87.76 Neigh | 0.032978 | 0.032978 | 0.032978 | 0.0 | 3.27 Comm | 0.023417 | 0.023417 | 0.023417 | 0.0 | 2.32 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.06 Other | | 0.06625 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 912192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912192 -379.11541 -379.11541 61.339668 267.30604 47.44141 -130.72845 -379.11541 0 912200 -379.11547 -379.11547 -7.5186259 6.3701264 -17.223123 -11.702881 -379.11547 0 912300 -379.11553 -379.11553 6.7330668 5.0416028 8.8980455 6.2595522 -379.11553 0 912400 -379.11553 -379.11553 -0.16567265 1.9953781 -0.06986461 -2.4225314 -379.11553 0 912500 -379.11553 -379.11553 0.086713739 0.078319643 0.0054991609 0.17632241 -379.11553 0 912600 -379.11553 -379.11553 0.0032218267 0.011270722 -0.0001126965 -0.0014925456 -379.11553 0 912700 -379.11553 -379.11553 1.8579801e-05 -1.0982888e-05 -5.7492895e-05 0.00012421519 -379.11553 0 912800 -379.11553 -379.11553 1.3157588e-06 -1.4963291e-05 1.8596997e-05 3.1357009e-07 -379.11553 0 912900 -379.11553 -379.11553 -3.3397346e-07 -4.9274938e-07 -3.3301374e-07 -1.7615726e-07 -379.11553 0 912999 -379.11553 -379.11553 1.3062147e-08 1.0368898e-08 1.3867626e-08 1.4949917e-08 -379.11553 0 Loop time of 1.43597 on 1 procs for 807 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.115411641 -379.115529926 -379.115529926 Force two-norm initial, final = 0.264354 2.056e-11 Force max component initial, final = 0.234071 1.30929e-11 Final line search alpha, max atom move = 1 1.30929e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2731 | 1.2731 | 1.2731 | 0.0 | 88.65 Neigh | 0.032885 | 0.032885 | 0.032885 | 0.0 | 2.29 Comm | 0.03301 | 0.03301 | 0.03301 | 0.0 | 2.30 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.06 Other | | 0.09597 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 912999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912999 -379.15357 -379.15357 100.06236 511.09919 122.37133 -333.28345 -379.15357 0 913000 -379.15366 -379.15366 -150.36854 -94.635839 -196.59648 -159.87331 -379.15366 0 913100 -379.15407 -379.15407 1.8346596 -5.5918673 -5.5351887 16.631035 -379.15407 0 913200 -379.1541 -379.1541 1.8106005 -7.3844696 0.68654505 12.129726 -379.1541 0 913300 -379.15411 -379.15411 0.89871469 3.2302374 0.052441888 -0.58653517 -379.15411 0 913400 -379.15411 -379.15411 0.36296127 0.48262024 0.50367588 0.10258768 -379.15411 0 913500 -379.15411 -379.15411 0.00033834297 -0.012440767 0.0040064437 0.0094493526 -379.15411 0 913600 -379.15411 -379.15411 0.0050243031 0.008992387 0.0042043127 0.0018762098 -379.15411 0 913700 -379.15411 -379.15411 -0.00011075834 -0.00062335564 -3.1456712e-05 0.00032253732 -379.15411 0 913713 -379.15411 -379.15411 -0.00047103639 0.00050869565 -0.00098038012 -0.0009414247 -379.15411 0 Loop time of 1.39073 on 1 procs for 714 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 = -379.153571624 -379.154109742 -379.154109742 Force two-norm initial, final = 0.546102 1.27749e-06 Force max component initial, final = 0.447555 8.58471e-07 Final line search alpha, max atom move = 1 8.58471e-07 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1505 | 1.1505 | 1.1505 | 0.0 | 82.72 Neigh | 0.11598 | 0.11598 | 0.11598 | 0.0 | 8.34 Comm | 0.035612 | 0.035612 | 0.035612 | 0.0 | 2.56 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.06 Other | | 0.08762 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 Neighbor list builds = 163 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913713 -379.21236 -379.21236 36.200175 512.06263 162.97435 -566.43645 -379.21236 0 913800 -379.21398 -379.21398 4.5463881 67.817576 -66.97267 12.794259 -379.21398 0 913900 -379.21402 -379.21402 0.42222927 -1.495718 3.6942036 -0.93179777 -379.21402 0 914000 -379.21402 -379.21402 0.24971832 1.5004503 -1.2447823 0.49348697 -379.21402 0 914100 -379.21403 -379.21403 0.60086945 3.4172044 -0.61036007 -1.004236 -379.21403 0 914200 -379.21403 -379.21403 0.050823688 -0.19200483 0.31329055 0.031185349 -379.21403 0 914300 -379.21403 -379.21403 0.027180014 0.0019232786 0.041280046 0.038336716 -379.21403 0 914400 -379.21403 -379.21403 0.00035688569 0.0021179603 -0.00092819612 -0.00011910708 -379.21403 0 914500 -379.21403 -379.21403 -1.6711531e-07 -2.1763215e-07 -1.287108e-07 -1.5500297e-07 -379.21403 0 914595 -379.21403 -379.21403 1.1039845e-08 1.4414224e-08 8.1091186e-09 1.0596191e-08 -379.21403 0 Loop time of 1.63325 on 1 procs for 882 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 = -379.212360949 -379.214025806 -379.214025806 Force two-norm initial, final = 0.68726 1.80494e-11 Force max component initial, final = 0.495994 1.26154e-11 Final line search alpha, max atom move = 1 1.26154e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4201 | 1.4201 | 1.4201 | 0.0 | 86.95 Neigh | 0.066437 | 0.066437 | 0.066437 | 0.0 | 4.07 Comm | 0.038791 | 0.038791 | 0.038791 | 0.0 | 2.38 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 0.06 Other | | 0.1067 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 Neighbor list builds = 88 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914595 -379.2954 -379.2954 -147.92312 226.02509 162.00343 -831.79789 -379.2954 0 914600 -379.29733 -379.29733 155.78623 27.113034 665.53408 -225.28842 -379.29733 0 914700 -379.29931 -379.29931 -15.606921 3.2086221 -4.4119194 -45.617465 -379.29931 0 914800 -379.29947 -379.29947 -0.020448247 -0.91598096 -0.45736103 1.3119973 -379.29947 0 914900 -379.29948 -379.29948 0.52477288 3.090081 -0.47891542 -1.0368469 -379.29948 0 915000 -379.29948 -379.29948 -0.2338695 -0.13194176 -0.47986207 -0.089804657 -379.29948 0 915100 -379.29948 -379.29948 -0.051951548 -0.15809069 -0.11005872 0.11229477 -379.29948 0 915200 -379.29948 -379.29948 -0.00027791641 0.011665663 0.17702834 -0.18952775 -379.29948 0 915300 -379.29948 -379.29948 0.0057449595 0.011245234 0.0051957052 0.00079393919 -379.29948 0 915400 -379.29948 -379.29948 -0.0021472606 -0.0024604994 -0.0017689334 -0.002212349 -379.29948 0 915500 -379.29948 -379.29948 -4.7255943e-07 -9.5623947e-07 2.7735931e-07 -7.3879813e-07 -379.29948 0 915600 -379.29948 -379.29948 -1.2328405e-06 -1.3886692e-06 -1.4915135e-06 -8.1833869e-07 -379.29948 0 915700 -379.29948 -379.29948 -3.4444625e-09 1.4666817e-09 -1.4865125e-08 3.0650558e-09 -379.29948 0 915795 -379.29948 -379.29948 -5.4999959e-09 1.8453262e-09 -4.0303062e-09 -1.4315008e-08 -379.29948 0 Loop time of 2.23111 on 1 procs for 1200 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.295396716 -379.299476596 -379.299476596 Force two-norm initial, final = 0.778243 1.31818e-11 Force max component initial, final = 0.728217 1.25355e-11 Final line search alpha, max atom move = 1 1.25355e-11 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8886 | 1.8886 | 1.8886 | 0.0 | 84.65 Neigh | 0.14598 | 0.14598 | 0.14598 | 0.0 | 6.54 Comm | 0.054192 | 0.054192 | 0.054192 | 0.0 | 2.43 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.01 Modify | 0.0012732 | 0.0012732 | 0.0012732 | 0.0 | 0.06 Other | | 0.1408 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 Neighbor list builds = 196 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915795 -379.41005 -379.41005 -282.76958 31.914332 113.00314 -993.22622 -379.41005 0 915800 -379.41331 -379.41331 -246.43252 118.04274 -470.65457 -386.68573 -379.41331 0 915900 -379.41607 -379.41607 38.839932 86.166532 -7.4392222 37.792486 -379.41607 0 916000 -379.4161 -379.4161 -1.7351994 -1.4537064 -2.5553581 -1.1965339 -379.4161 0 916100 -379.4161 -379.4161 1.1702234 1.269334 1.0670067 1.1743294 -379.4161 0 916200 -379.4161 -379.4161 -0.021851449 -0.020531321 0.01277841 -0.057801434 -379.4161 0 916283 -379.4161 -379.4161 0.021086577 -0.040642155 0.055485721 0.048416165 -379.4161 0 Loop time of 0.948062 on 1 procs for 488 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.410051653 -379.416098484 -379.416098484 Force two-norm initial, final = 0.893415 8.52459e-05 Force max component initial, final = 0.86915 4.85227e-05 Final line search alpha, max atom move = 1 4.85227e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79028 | 0.79028 | 0.79028 | 0.0 | 83.36 Neigh | 0.073861 | 0.073861 | 0.073861 | 0.0 | 7.79 Comm | 0.023524 | 0.023524 | 0.023524 | 0.0 | 2.48 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.05 Other | | 0.0598 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35843 ave 35843 max 35843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35843 Ave neighs/atom = 308.991 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916283 -379.55632 -379.55632 -304.59477 44.164475 46.608898 -1004.5577 -379.55632 0 916300 -379.56116 -379.56116 24.814477 171.7836 -21.047354 -76.292813 -379.56116 0 916400 -379.56246 -379.56246 7.9611993 12.500051 -11.300403 22.68395 -379.56246 0 916500 -379.56256 -379.56256 -0.10062945 -4.5301017 3.1522172 1.0759961 -379.56256 0 916600 -379.56256 -379.56256 -0.91155117 -1.5236261 -5.5321719 4.3211444 -379.56256 0 916700 -379.56256 -379.56256 0.50834867 1.6345666 -0.22726034 0.11773971 -379.56256 0 916800 -379.56256 -379.56256 0.063016355 0.041474131 0.080435441 0.067139494 -379.56256 0 916900 -379.56256 -379.56256 0.0038839744 0.0040357218 0.0031460129 0.0044701886 -379.56256 0 917000 -379.56256 -379.56256 0.00084857516 0.0022726961 0.0015926799 -0.0013196505 -379.56256 0 917100 -379.56256 -379.56256 -7.1733744e-08 -7.4547567e-08 -7.4666943e-08 -6.5986721e-08 -379.56256 0 917147 -379.56256 -379.56256 1.4052467e-09 2.452741e-09 5.7901786e-10 1.1839814e-09 -379.56256 0 Loop time of 1.57527 on 1 procs for 864 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 = -379.556323161 -379.562563864 -379.562563864 Force two-norm initial, final = 0.905954 5.60299e-12 Force max component initial, final = 0.878579 2.14393e-12 Final line search alpha, max atom move = 1 2.14393e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3604 | 1.3604 | 1.3604 | 0.0 | 86.36 Neigh | 0.077011 | 0.077011 | 0.077011 | 0.0 | 4.89 Comm | 0.037287 | 0.037287 | 0.037287 | 0.0 | 2.37 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.06 Other | | 0.09944 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35891 ave 35891 max 35891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35891 Ave neighs/atom = 309.405 Neighbor list builds = 108 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917147 -379.72566 -379.72566 -259.063 161.18778 -1.489005 -936.88778 -379.72566 0 917200 -379.73115 -379.73115 -20.375175 48.985146 -108.16888 -1.9417884 -379.73115 0 917300 -379.73133 -379.73133 1.8001639 1.3515108 6.2095593 -2.1605785 -379.73133 0 917400 -379.73133 -379.73133 2.2441352 -0.91979175 1.39341 6.2587874 -379.73133 0 917500 -379.73133 -379.73133 0.56821688 -1.1095452 3.4236749 -0.60947907 -379.73133 0 917600 -379.73133 -379.73133 -0.4505636 -0.41577616 -0.59274391 -0.34317073 -379.73133 0 917700 -379.73133 -379.73133 -0.00064977605 0.0006818022 4.6617646e-05 -0.002677748 -379.73133 0 917800 -379.73133 -379.73133 -8.3836669e-05 -0.00017007237 -0.00014255765 6.112001e-05 -379.73133 0 917900 -379.73133 -379.73133 -1.8544316e-06 -1.4595459e-06 -7.8154961e-07 -3.3221992e-06 -379.73133 0 918000 -379.73133 -379.73133 3.5215088e-10 7.9727652e-10 1.8956654e-09 -1.6364893e-09 -379.73133 0 918019 -379.73133 -379.73133 2.2497503e-09 3.1745865e-09 9.4998353e-10 2.6246809e-09 -379.73133 0 Loop time of 1.49101 on 1 procs for 872 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.725664166 -379.731330875 -379.731330875 Force two-norm initial, final = 0.862538 4.53943e-12 Force max component initial, final = 0.819009 2.77366e-12 Final line search alpha, max atom move = 1 2.77366e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3113 | 1.3113 | 1.3113 | 0.0 | 87.94 Neigh | 0.050937 | 0.050937 | 0.050937 | 0.0 | 3.42 Comm | 0.034124 | 0.034124 | 0.034124 | 0.0 | 2.29 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.06 Other | | 0.09364 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35923 ave 35923 max 35923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35923 Ave neighs/atom = 309.681 Neighbor list builds = 73 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918019 -379.90702 -379.90702 -198.53525 305.95262 -27.716534 -873.84182 -379.90702 0 918100 -379.91204 -379.91204 5.1283514 3.8425175 5.5410081 6.0015286 -379.91204 0 918200 -379.91209 -379.91209 0.8297142 -3.1506513 -0.49684992 6.1366438 -379.91209 0 918300 -379.91209 -379.91209 -1.077929 -1.234469 -1.0742064 -0.92511156 -379.91209 0 918400 -379.91209 -379.91209 -0.018111786 -0.060481641 3.7464692e-05 0.006108819 -379.91209 0 918500 -379.91209 -379.91209 -4.292756e-06 -6.472612e-05 -4.6034939e-05 9.788279e-05 -379.91209 0 918600 -379.91209 -379.91209 -2.1296574e-08 2.1853848e-07 1.7295558e-07 -4.5538378e-07 -379.91209 0 918700 -379.91209 -379.91209 1.4422272e-08 3.2538181e-09 5.335783e-08 -1.3344832e-08 -379.91209 0 918800 -379.91209 -379.91209 -7.6825655e-09 -7.8336739e-09 -1.1115125e-08 -4.0988973e-09 -379.91209 0 918900 -379.91209 -379.91209 4.257133e-10 -1.4989249e-09 -1.0107154e-09 3.7867802e-09 -379.91209 0 918924 -379.91209 -379.91209 1.9239703e-09 -2.0130258e-09 4.8285279e-09 2.9564089e-09 -379.91209 0 Loop time of 1.51642 on 1 procs for 905 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.907022823 -379.912091455 -379.912091455 Force two-norm initial, final = 0.842939 5.81927e-12 Force max component initial, final = 0.763634 4.21912e-12 Final line search alpha, max atom move = 1 4.21912e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3375 | 1.3375 | 1.3375 | 0.0 | 88.20 Neigh | 0.049982 | 0.049982 | 0.049982 | 0.0 | 3.30 Comm | 0.034042 | 0.034042 | 0.034042 | 0.0 | 2.24 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.06 Other | | 0.09385 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 918924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918924 -380.08916 -380.08916 -151.06928 416.79602 3.3183539 -873.32222 -380.08916 0 919000 -380.0937 -380.0937 -13.56968 -1.7188006 -38.23269 -0.75754879 -380.0937 0 919100 -380.09374 -380.09374 -0.99142969 1.7762772 -4.4530131 -0.29755319 -380.09374 0 919200 -380.09374 -380.09374 0.002356639 1.2867705 -0.19017056 -1.08953 -380.09374 0 919300 -380.09374 -380.09374 0.0015548531 0.023865585 -0.013885628 -0.0053153975 -380.09374 0 919400 -380.09374 -380.09374 0.00029701044 0.00028290206 0.00060998282 -1.8535644e-06 -380.09374 0 919500 -380.09374 -380.09374 3.9594587e-06 2.8566586e-05 -3.9640174e-05 2.2951964e-05 -380.09374 0 919600 -380.09374 -380.09374 1.4070095e-07 -5.9670238e-07 1.1627553e-06 -1.4395009e-07 -380.09374 0 919700 -380.09374 -380.09374 8.8757689e-09 6.8378432e-09 1.2196292e-08 7.5931716e-09 -380.09374 0 919800 -380.09374 -380.09374 2.5255934e-09 1.3362136e-08 -3.9782128e-09 -1.8071431e-09 -380.09374 0 919817 -380.09374 -380.09374 7.0326027e-09 1.1176251e-08 3.9524941e-09 5.9690628e-09 -380.09374 0 Loop time of 1.62975 on 1 procs for 893 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 = -380.089162856 -380.093743951 -380.093743951 Force two-norm initial, final = 0.875388 1.20204e-11 Force max component initial, final = 0.763003 9.75908e-12 Final line search alpha, max atom move = 1 9.75908e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4307 | 1.4307 | 1.4307 | 0.0 | 87.79 Neigh | 0.050999 | 0.050999 | 0.050999 | 0.0 | 3.13 Comm | 0.041418 | 0.041418 | 0.041418 | 0.0 | 2.54 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.06 Other | | 0.1054 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 919817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919817 -380.26189 -380.26189 -156.05254 410.95816 68.845156 -947.96093 -380.26189 0 919900 -380.26602 -380.26602 61.833392 70.227518 81.215214 34.057444 -380.26602 0 920000 -380.26605 -380.26605 3.0432336 -7.4333633 6.2382357 10.324828 -380.26605 0 920100 -380.26606 -380.26606 0.10427912 0.32325603 0.073741402 -0.084160074 -380.26606 0 920200 -380.26606 -380.26606 -0.14805039 0.20585482 -0.18029385 -0.46971215 -380.26606 0 920300 -380.26606 -380.26606 -0.00025332425 -2.4576586e-05 -0.00026210786 -0.00047328829 -380.26606 0 920400 -380.26606 -380.26606 -0.00023248182 -0.00034478148 -8.3067025e-05 -0.00026959697 -380.26606 0 920500 -380.26606 -380.26606 -1.2043633e-06 -6.9833078e-07 -1.6776809e-06 -1.2370782e-06 -380.26606 0 920600 -380.26606 -380.26606 2.6131705e-09 -8.4864054e-09 -1.1474352e-09 1.7473352e-08 -380.26606 0 920650 -380.26606 -380.26606 2.7211765e-09 8.5746508e-10 1.4806213e-09 5.825443e-09 -380.26606 0 Loop time of 1.52789 on 1 procs for 833 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 = -380.261888993 -380.266056934 -380.266056934 Force two-norm initial, final = 0.928625 8.34173e-12 Force max component initial, final = 0.828084 5.09064e-12 Final line search alpha, max atom move = 1 5.09064e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3262 | 1.3262 | 1.3262 | 0.0 | 86.80 Neigh | 0.067079 | 0.067079 | 0.067079 | 0.0 | 4.39 Comm | 0.035585 | 0.035585 | 0.035585 | 0.0 | 2.33 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.06 Other | | 0.09797 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 920650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920650 -380.41687 -380.41687 -217.39138 207.99372 104.65302 -964.82089 -380.41687 0 920700 -380.41998 -380.41998 -4.2507511 24.023918 -18.931646 -17.844525 -380.41998 0 920800 -380.42014 -380.42014 -3.2306144 -2.2697292 -5.282234 -2.13988 -380.42014 0 920900 -380.42014 -380.42014 -3.9798637 -5.6755753 -2.7102035 -3.5538123 -380.42014 0 921000 -380.42014 -380.42014 -1.6410624 -2.1037823 -0.23003662 -2.5893684 -380.42014 0 921100 -380.42014 -380.42014 -0.28161523 -0.71639169 -0.35517911 0.22672511 -380.42014 0 921200 -380.42014 -380.42014 -0.0053079834 -0.26198822 -0.24042214 0.48648641 -380.42014 0 921300 -380.42014 -380.42014 -0.054080437 -0.19714278 -0.015310154 0.050211625 -380.42014 0 921400 -380.42014 -380.42014 0.0015295043 0.061206692 0.024024645 -0.080642824 -380.42014 0 921500 -380.42014 -380.42014 0.00010106994 -0.001242154 0.00078545012 0.00075991369 -380.42014 0 921600 -380.42014 -380.42014 7.1933446e-07 -1.1538094e-05 2.0916713e-05 -7.2206159e-06 -380.42014 0 921700 -380.42014 -380.42014 2.7735166e-08 -9.4722219e-08 2.4611215e-08 1.533165e-07 -380.42014 0 921761 -380.42014 -380.42014 -7.5144759e-09 -5.1807634e-09 -9.8756973e-09 -7.4869669e-09 -380.42014 0 Loop time of 1.86308 on 1 procs for 1111 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 = -380.416871369 -380.420138501 -380.420138501 Force two-norm initial, final = 0.885811 1.70447e-11 Force max component initial, final = 0.842706 8.62397e-12 Final line search alpha, max atom move = 1 8.62397e-12 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6409 | 1.6409 | 1.6409 | 0.0 | 88.07 Neigh | 0.063486 | 0.063486 | 0.063486 | 0.0 | 3.41 Comm | 0.042034 | 0.042034 | 0.042034 | 0.0 | 2.26 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.0011094 | 0.0011094 | 0.0011094 | 0.0 | 0.06 Other | | 0.1154 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35990 ave 35990 max 35990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35990 Ave neighs/atom = 310.259 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 : 921761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921761 -380.54705 -380.54705 -299.44231 -140.88104 99.342364 -856.78827 -380.54705 0 921800 -380.54904 -380.54904 131.84225 83.362709 75.921268 236.24277 -380.54904 0 921900 -380.54915 -380.54915 -5.973758 -5.6508811 -10.13948 -2.1309127 -380.54915 0 922000 -380.54916 -380.54916 0.20721405 -0.54485604 1.5999147 -0.43341652 -380.54916 0 922100 -380.54916 -380.54916 -0.028931684 -0.04680363 -0.057730538 0.017739117 -380.54916 0 922200 -380.54916 -380.54916 -8.6197893e-05 -0.0013102944 0.0016747519 -0.00062305117 -380.54916 0 922300 -380.54916 -380.54916 -8.7737039e-05 -0.00010836304 -0.00013181321 -2.3034871e-05 -380.54916 0 922330 -380.54916 -380.54916 -2.3244894e-06 1.5783869e-05 1.4343693e-05 -3.710103e-05 -380.54916 0 Loop time of 1.00394 on 1 procs for 569 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 = -380.547050933 -380.549156188 -380.549156188 Force two-norm initial, final = 0.776624 7.971e-08 Force max component initial, final = 0.74824 3.24067e-08 Final line search alpha, max atom move = 1 3.24067e-08 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85739 | 0.85739 | 0.85739 | 0.0 | 85.40 Neigh | 0.060962 | 0.060962 | 0.060962 | 0.0 | 6.07 Comm | 0.023807 | 0.023807 | 0.023807 | 0.0 | 2.37 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.06 Other | | 0.06103 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36030 ave 36030 max 36030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36030 Ave neighs/atom = 310.603 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 : 922330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922330 -380.64807 -380.64807 -346.33224 -458.52357 106.73393 -687.20708 -380.64807 0 922400 -380.64928 -380.64928 11.650321 24.033775 8.8444009 2.0727869 -380.64928 0 922500 -380.64931 -380.64931 0.66289414 0.88135076 0.92434529 0.18298638 -380.64931 0 922600 -380.64931 -380.64931 1.1554169 1.796251 1.7049615 -0.034961738 -380.64931 0 922700 -380.64931 -380.64931 -0.068929644 -0.080454336 -0.030101887 -0.09623271 -380.64931 0 922800 -380.64931 -380.64931 0.027482078 0.0087049963 -0.028931983 0.10267322 -380.64931 0 922900 -380.64931 -380.64931 0.0010258184 0.00083066587 0.0003882679 0.0018585213 -380.64931 0 923000 -380.64931 -380.64931 0.0002850057 -0.00030231958 0.00054339586 0.00061394081 -380.64931 0 923100 -380.64931 -380.64931 -1.1991343e-07 -1.153985e-07 -1.0954691e-07 -1.347949e-07 -380.64931 0 923200 -380.64931 -380.64931 6.4963196e-09 4.6139217e-09 2.8265392e-09 1.2048498e-08 -380.64931 0 923229 -380.64931 -380.64931 -1.1592886e-08 -5.8701852e-09 1.3759485e-08 -4.2667957e-08 -380.64931 0 Loop time of 1.60076 on 1 procs for 899 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 = -380.648072238 -380.649307076 -380.649307076 Force two-norm initial, final = 0.73471 3.97403e-11 Force max component initial, final = 0.600029 3.72566e-11 Final line search alpha, max atom move = 1 3.72566e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4135 | 1.4135 | 1.4135 | 0.0 | 88.30 Neigh | 0.036479 | 0.036479 | 0.036479 | 0.0 | 2.28 Comm | 0.034594 | 0.034594 | 0.034594 | 0.0 | 2.16 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.0010102 | 0.0010102 | 0.0010102 | 0.0 | 0.06 Other | | 0.115 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36070 ave 36070 max 36070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36070 Ave neighs/atom = 310.948 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 : 923229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923229 -380.71882 -380.71882 -324.89274 -637.02446 162.70607 -500.35983 -380.71882 0 923300 -380.71947 -380.71947 -24.500475 -12.566644 -16.635106 -44.299675 -380.71947 0 923400 -380.71951 -380.71951 1.5072445 -0.21783451 -4.5410789 9.2806469 -380.71951 0 923500 -380.71951 -380.71951 0.73115951 -0.59147772 0.31668754 2.4682687 -380.71951 0 923600 -380.71951 -380.71951 0.017690842 0.045596808 -0.004155199 0.011630916 -380.71951 0 923700 -380.71951 -380.71951 0.0019001175 0.0080798793 0.031900491 -0.034280018 -380.71951 0 923800 -380.71951 -380.71951 -0.012840647 -0.010548809 -0.013667151 -0.014305981 -380.71951 0 923900 -380.71951 -380.71951 0.0053783263 -0.0062310761 0.0067117863 0.015654269 -380.71951 0 924000 -380.71951 -380.71951 -0.0002354293 3.6669108e-05 -0.00046411781 -0.00027883921 -380.71951 0 924100 -380.71951 -380.71951 1.3937152e-05 8.4153817e-06 2.0600309e-05 1.2795767e-05 -380.71951 0 924200 -380.71951 -380.71951 -1.6580516e-07 -1.4058128e-07 -2.7525789e-07 -8.1576312e-08 -380.71951 0 924300 -380.71951 -380.71951 -2.5784139e-09 -2.2325741e-09 -2.8456455e-09 -2.6570222e-09 -380.71951 0 924320 -380.71951 -380.71951 -1.1352291e-09 -2.2210974e-10 -7.1798902e-10 -2.4655885e-09 -380.71951 0 Loop time of 1.86838 on 1 procs for 1091 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.718818824 -380.719514364 -380.719514364 Force two-norm initial, final = 0.724459 3.59896e-12 Force max component initial, final = 0.556085 2.15221e-12 Final line search alpha, max atom move = 1 2.15221e-12 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.614 | 1.614 | 1.614 | 0.0 | 86.39 Neigh | 0.094372 | 0.094372 | 0.094372 | 0.0 | 5.05 Comm | 0.043704 | 0.043704 | 0.043704 | 0.0 | 2.34 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.06 Other | | 0.115 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 924320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924320 -380.76061 -380.76061 -251.40976 -688.96717 248.048 -313.31012 -380.76061 0 924400 -380.761 -380.761 -2.695786 -1.3346924 2.7333278 -9.4859935 -380.761 0 924500 -380.761 -380.761 0.13220916 0.41024963 0.74053823 -0.7541604 -380.761 0 924600 -380.761 -380.761 0.12394615 0.021559332 1.0442597 -0.69398063 -380.761 0 924700 -380.761 -380.761 -0.047223361 0.029894935 -0.093927978 -0.077637041 -380.761 0 924800 -380.761 -380.761 0.0017746846 0.0086504482 0.00075585589 -0.0040822503 -380.761 0 924900 -380.761 -380.761 0.0014174085 -0.0060269466 -0.0066878755 0.016967048 -380.761 0 925000 -380.761 -380.761 0.0070990349 0.020508135 0.0052348587 -0.0044458886 -380.761 0 925100 -380.761 -380.761 0.00062547872 -0.0052236415 0.0086183699 -0.0015182922 -380.761 0 925200 -380.761 -380.761 0.00011497736 9.3124308e-05 9.8506851e-05 0.00015330092 -380.761 0 925300 -380.761 -380.761 4.7621369e-06 5.7560281e-06 6.0166009e-06 2.5137817e-06 -380.761 0 925341 -380.761 -380.761 -5.8629501e-06 -6.2609582e-06 -6.1168768e-06 -5.2110153e-06 -380.761 0 Loop time of 1.68949 on 1 procs for 1021 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.760609322 -380.760998668 -380.760998668 Force two-norm initial, final = 0.696303 1.00724e-08 Force max component initial, final = 0.601295 5.4655e-09 Final line search alpha, max atom move = 1 5.4655e-09 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5118 | 1.5118 | 1.5118 | 0.0 | 89.48 Neigh | 0.031151 | 0.031151 | 0.031151 | 0.0 | 1.84 Comm | 0.037432 | 0.037432 | 0.037432 | 0.0 | 2.22 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 0.06 Other | | 0.1079 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 925341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925341 -380.77557 -380.77557 -111.03524 -570.56772 351.73649 -114.27447 -380.77557 0 925400 -380.77576 -380.77576 0.78604463 -7.004429 -3.4234157 12.785979 -380.77576 0 925500 -380.77576 -380.77576 -1.6386121 -0.15934896 0.77254935 -5.5290367 -380.77576 0 925600 -380.77576 -380.77576 1.1647131 1.5053338 -0.8571399 2.8459453 -380.77576 0 925700 -380.77576 -380.77576 -0.011528292 0.016902099 -0.022872963 -0.028614011 -380.77576 0 925800 -380.77576 -380.77576 0.048258881 0.069818088 0.027127102 0.047831452 -380.77576 0 925900 -380.77576 -380.77576 -0.001061485 -0.0048594574 0.0016573843 1.7618065e-05 -380.77576 0 926000 -380.77576 -380.77576 -0.0013218246 -0.0022368398 0.00020887635 -0.0019375105 -380.77576 0 926100 -380.77576 -380.77576 4.9690496e-05 2.9931116e-05 6.5254487e-05 5.3885883e-05 -380.77576 0 926200 -380.77576 -380.77576 1.371383e-08 -4.2859291e-07 5.6139743e-07 -9.1663027e-08 -380.77576 0 926300 -380.77576 -380.77576 6.1509555e-09 6.6853891e-09 8.2090458e-09 3.5584316e-09 -380.77576 0 926318 -380.77576 -380.77576 5.3044196e-09 6.5413918e-09 4.0357859e-09 5.3360812e-09 -380.77576 0 Loop time of 1.60019 on 1 procs for 977 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 = -380.775565805 -380.77576404 -380.77576404 Force two-norm initial, final = 0.593595 8.59273e-12 Force max component initial, final = 0.497873 5.70971e-12 Final line search alpha, max atom move = 1 5.70971e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4496 | 1.4496 | 1.4496 | 0.0 | 90.59 Neigh | 0.01189 | 0.01189 | 0.01189 | 0.0 | 0.74 Comm | 0.034707 | 0.034707 | 0.034707 | 0.0 | 2.17 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.06 Other | | 0.1029 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 926318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926318 -380.76519 -380.76519 69.726099 -325.73996 455.58229 79.335967 -380.76519 0 926400 -380.76533 -380.76533 -2.5458613 -7.8952956 -4.4157934 4.6735052 -380.76533 0 926500 -380.76533 -380.76533 3.6279641 3.3017044 4.1540379 3.42815 -380.76533 0 926600 -380.76533 -380.76533 0.00069073316 0.0020233336 -0.012375525 0.012424391 -380.76533 0 926700 -380.76533 -380.76533 -0.0001140895 -0.00047382018 0.00049195982 -0.00036040815 -380.76533 0 926800 -380.76533 -380.76533 4.4834207e-09 8.4004444e-08 2.668224e-07 -3.3737658e-07 -380.76533 0 926850 -380.76533 -380.76533 2.7398728e-09 -4.3707792e-09 7.4554668e-09 5.1349309e-09 -380.76533 0 Loop time of 0.878265 on 1 procs for 532 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 = -380.76519483 -380.765331185 -380.765331185 Force two-norm initial, final = 0.493754 1.35361e-11 Force max component initial, final = 0.397506 6.50333e-12 Final line search alpha, max atom move = 1 6.50333e-12 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79527 | 0.79527 | 0.79527 | 0.0 | 90.55 Neigh | 0.0059886 | 0.0059886 | 0.0059886 | 0.0 | 0.68 Comm | 0.01919 | 0.01919 | 0.01919 | 0.0 | 2.18 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.06 Other | | 0.05716 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926850 -380.73141 -380.73141 241.33445 -62.602588 533.25626 253.34969 -380.73141 0 926900 -380.73163 -380.73163 -0.29810229 -3.7562401 3.1937247 -0.33179147 -380.73163 0 927000 -380.73163 -380.73163 0.17335358 1.9178624 -3.3692896 1.971488 -380.73163 0 927100 -380.73163 -380.73163 -0.95356322 0.6202414 -2.0501172 -1.4308138 -380.73163 0 927200 -380.73163 -380.73163 -1.8177318 -2.0038336 -1.7794881 -1.6698738 -380.73163 0 927300 -380.73164 -380.73164 0.024684337 0.055579109 -0.050410287 0.06888419 -380.73164 0 927400 -380.73164 -380.73164 0.069051384 0.15989668 0.028371197 0.018886279 -380.73164 0 927500 -380.73164 -380.73164 0.13812692 0.078556495 0.10784967 0.22797461 -380.73164 0 927600 -380.73164 -380.73164 -0.0059217727 -0.015361425 -0.00016480113 -0.0022390922 -380.73164 0 927700 -380.73164 -380.73164 -0.00043061367 -0.00047018044 -0.00025330863 -0.00056835196 -380.73164 0 927792 -380.73164 -380.73164 -3.669743e-06 -1.3565207e-05 8.9447432e-06 -6.3887648e-06 -380.73164 0 Loop time of 1.58327 on 1 procs for 942 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 = -380.731410603 -380.731635074 -380.731635074 Force two-norm initial, final = 0.519159 1.62574e-08 Force max component initial, final = 0.465301 1.18407e-08 Final line search alpha, max atom move = 1 1.18407e-08 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4189 | 1.4189 | 1.4189 | 0.0 | 89.62 Neigh | 0.02636 | 0.02636 | 0.02636 | 0.0 | 1.66 Comm | 0.034718 | 0.034718 | 0.034718 | 0.0 | 2.19 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00098348 | 0.00098348 | 0.00098348 | 0.0 | 0.06 Other | | 0.1021 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 927792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927792 -380.67869 -380.67869 368.02145 124.08223 559.15775 420.82436 -380.67869 0 927800 -380.67903 -380.67903 12.824084 6.3657353 2.3778805 29.728636 -380.67903 0 927900 -380.67922 -380.67922 -0.35717949 -1.910943 1.1834521 -0.34404761 -380.67922 0 928000 -380.67922 -380.67922 -0.42796927 -0.65317599 -0.097830075 -0.53290176 -380.67922 0 928100 -380.67922 -380.67922 -0.01009878 -0.014760452 -0.0053844967 -0.010151391 -380.67922 0 928200 -380.67922 -380.67922 0.00022051887 0.00017943817 0.00026132455 0.00022079391 -380.67922 0 928216 -380.67922 -380.67922 9.4253714e-07 8.8028324e-05 -2.6491013e-05 -5.87097e-05 -380.67922 0 Loop time of 0.767113 on 1 procs for 424 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 = -380.678686367 -380.679220709 -380.679220709 Force two-norm initial, final = 0.623741 9.74917e-08 Force max component initial, final = 0.487985 7.68502e-08 Final line search alpha, max atom move = 1 7.68502e-08 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67578 | 0.67578 | 0.67578 | 0.0 | 88.09 Neigh | 0.024426 | 0.024426 | 0.024426 | 0.0 | 3.18 Comm | 0.017092 | 0.017092 | 0.017092 | 0.0 | 2.23 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.06 Other | | 0.04922 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 928216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928216 -380.61553 -380.61553 401.91397 124.47871 517.34753 563.91566 -380.61553 0 928300 -380.61664 -380.61664 -5.5075537 -6.9441798 -2.7234091 -6.8550723 -380.61664 0 928400 -380.61665 -380.61665 -0.48366033 -0.33324843 -0.3111951 -0.80653745 -380.61665 0 928500 -380.61665 -380.61665 0.0063494809 0.0049643755 0.0077192894 0.0063647779 -380.61665 0 928600 -380.61665 -380.61665 1.8899288e-05 5.5111032e-05 4.7707715e-05 -4.6120883e-05 -380.61665 0 Loop time of 0.682254 on 1 procs for 384 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.615526433 -380.616650436 -380.616650436 Force two-norm initial, final = 0.684532 1.80656e-07 Force max component initial, final = 0.492264 4.81265e-08 Final line search alpha, max atom move = 1 4.81265e-08 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58576 | 0.58576 | 0.58576 | 0.0 | 85.86 Neigh | 0.037376 | 0.037376 | 0.037376 | 0.0 | 5.48 Comm | 0.016147 | 0.016147 | 0.016147 | 0.0 | 2.37 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.06 Other | | 0.04249 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36050 ave 36050 max 36050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36050 Ave neighs/atom = 310.776 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 : 928600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928600 -380.55052 -380.55052 245.51751 -222.76278 407.80449 551.51082 -380.55052 0 928700 -380.55172 -380.55172 -1.1698999 0.71843032 3.4398405 -7.6679705 -380.55172 0 928800 -380.55173 -380.55173 -1.0114863 -2.3787375 -0.27067805 -0.38504325 -380.55173 0 928900 -380.55173 -380.55173 -0.03833567 -0.099836052 0.0075152909 -0.022686248 -380.55173 0 929000 -380.55173 -380.55173 -0.0030024608 -0.0032967944 -0.0023432173 -0.0033673707 -380.55173 0 929015 -380.55173 -380.55173 0.0035963205 0.0030146197 0.0036603798 0.004113962 -380.55173 0 Loop time of 0.837257 on 1 procs for 415 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 = -380.550515944 -380.551726648 -380.551726648 Force two-norm initial, final = 0.63817 5.53451e-06 Force max component initial, final = 0.481576 3.59201e-06 Final line search alpha, max atom move = 1 3.59201e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7165 | 0.7165 | 0.7165 | 0.0 | 85.58 Neigh | 0.053737 | 0.053737 | 0.053737 | 0.0 | 6.42 Comm | 0.018435 | 0.018435 | 0.018435 | 0.0 | 2.20 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.06 Other | | 0.04803 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36042 ave 36042 max 36042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36042 Ave neighs/atom = 310.707 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 : 929015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929015 -380.48794 -380.48794 70.765616 -526.32087 290.61461 448.00311 -380.48794 0 929100 -380.48881 -380.48881 -20.194897 -28.637909 -29.630186 -2.316596 -380.48881 0 929200 -380.48883 -380.48883 0.66165778 -0.5563209 2.4089451 0.13234918 -380.48883 0 929300 -380.48883 -380.48883 -0.84628326 -1.2990076 0.89020285 -2.1300451 -380.48883 0 929400 -380.48883 -380.48883 0.29939793 -0.54240927 2.1255022 -0.68489908 -380.48883 0 929500 -380.48883 -380.48883 -0.018785457 -0.023119498 -0.013174568 -0.020062305 -380.48883 0 929600 -380.48883 -380.48883 -0.043493064 -0.10088183 0.039272007 -0.068869368 -380.48883 0 929654 -380.48883 -380.48883 -0.0028429763 -0.012140971 0.0010745568 0.0025374848 -380.48883 0 Loop time of 1.28016 on 1 procs for 639 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 = -380.48794448 -380.48883403 -380.48883403 Force two-norm initial, final = 0.659752 1.17144e-05 Force max component initial, final = 0.459669 1.06083e-05 Final line search alpha, max atom move = 1 1.06083e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1148 | 1.1148 | 1.1148 | 0.0 | 87.08 Neigh | 0.063493 | 0.063493 | 0.063493 | 0.0 | 4.96 Comm | 0.026638 | 0.026638 | 0.026638 | 0.0 | 2.08 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.05 Other | | 0.07444 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36014 ave 36014 max 36014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36014 Ave neighs/atom = 310.466 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 : 929654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929654 -380.43575 -380.43575 18.965818 -484.81871 190.41916 351.297 -380.43575 0 929700 -380.43626 -380.43626 -8.4804433 -13.391723 10.149216 -22.198822 -380.43626 0 929800 -380.43632 -380.43632 -0.20441291 0.52154761 1.2675177 -2.4023041 -380.43632 0 929900 -380.43632 -380.43632 2.1122968 1.8932128 3.7655799 0.67809757 -380.43632 0 930000 -380.43632 -380.43632 0.44581338 0.28339671 -0.072942061 1.1269855 -380.43632 0 930100 -380.43632 -380.43632 -0.034248004 -0.072098342 0.077969006 -0.10861467 -380.43632 0 930200 -380.43632 -380.43632 0.00018841546 0.00011993667 -0.00027164895 0.00071695865 -380.43632 0 930300 -380.43632 -380.43632 0.0013026779 0.00064214083 0.0018847777 0.0013811153 -380.43632 0 930400 -380.43632 -380.43632 6.8380569e-06 6.5223644e-06 1.7352822e-05 -3.361016e-06 -380.43632 0 930500 -380.43632 -380.43632 -2.931432e-08 -4.0414581e-08 -1.7727419e-08 -2.9800959e-08 -380.43632 0 930526 -380.43632 -380.43632 -3.5921071e-09 -2.9307437e-09 -3.172799e-09 -4.6727786e-09 -380.43632 0 Loop time of 2.05854 on 1 procs for 872 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.435752199 -380.436318086 -380.436318086 Force two-norm initial, final = 0.552044 7.14669e-12 Force max component initial, final = 0.423458 4.08061e-12 Final line search alpha, max atom move = 1 4.08061e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8078 | 1.8078 | 1.8078 | 0.0 | 87.82 Neigh | 0.070219 | 0.070219 | 0.070219 | 0.0 | 3.41 Comm | 0.041039 | 0.041039 | 0.041039 | 0.0 | 1.99 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0011015 | 0.0011015 | 0.0011015 | 0.0 | 0.05 Other | | 0.1381 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35986 ave 35986 max 35986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35986 Ave neighs/atom = 310.224 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 : 930526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930526 -380.40372 -380.40372 8.6064457 -283.32723 85.251382 223.89518 -380.40372 0 930600 -380.40393 -380.40393 11.092784 8.6838201 24.178166 0.41636727 -380.40393 0 930700 -380.40394 -380.40394 -2.9771652 -2.6490009 -2.4785048 -3.8039899 -380.40394 0 930800 -380.40394 -380.40394 0.025739022 0.071519444 0.032683186 -0.026985565 -380.40394 0 930837 -380.40394 -380.40394 -0.021355936 -0.012560297 -0.022081654 -0.029425859 -380.40394 0 Loop time of 0.813013 on 1 procs for 311 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 = -380.403722958 -380.403943059 -380.403943059 Force two-norm initial, final = 0.325995 4.90405e-05 Force max component initial, final = 0.247481 2.56997e-05 Final line search alpha, max atom move = 1 2.56997e-05 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66813 | 0.66813 | 0.66813 | 0.0 | 82.18 Neigh | 0.071721 | 0.071721 | 0.071721 | 0.0 | 8.82 Comm | 0.017586 | 0.017586 | 0.017586 | 0.0 | 2.16 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.04 Other | | 0.05514 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 90 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 : 930837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930837 -380.3977 -380.3977 -7.095215 -41.987087 -29.296512 49.997954 -380.3977 0 930900 -380.39773 -380.39773 -3.0449522 5.5476768 -4.5403398 -10.142194 -380.39773 0 931000 -380.39773 -380.39773 0.35391262 0.35197766 1.1558895 -0.44612926 -380.39773 0 931100 -380.39773 -380.39773 -0.34311542 -0.35312945 -0.00023963434 -0.67597716 -380.39773 0 931200 -380.39773 -380.39773 0.65032828 0.93500563 -0.033509278 1.0494885 -380.39773 0 931300 -380.39773 -380.39773 -0.00059155508 -0.010451227 0.0077774086 0.00089915318 -380.39773 0 931400 -380.39773 -380.39773 -0.0020448846 -0.0033217273 -0.00058294011 -0.0022299864 -380.39773 0 931500 -380.39773 -380.39773 1.0813136e-06 3.3972802e-06 3.8888428e-06 -4.0421822e-06 -380.39773 0 931600 -380.39773 -380.39773 -3.3865064e-09 -1.0122769e-08 -1.1483767e-09 1.1116261e-09 -380.39773 0 931700 -380.39773 -380.39773 2.1872392e-09 4.6105222e-09 -9.6358431e-10 2.9147796e-09 -380.39773 0 931703 -380.39773 -380.39773 6.0216938e-10 1.0320612e-09 -4.0166723e-10 1.1761141e-09 -380.39773 0 Loop time of 2.43238 on 1 procs for 866 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 = -380.397702299 -380.39773389 -380.39773389 Force two-norm initial, final = 0.0640261 4.38682e-12 Force max component initial, final = 0.0436737 1.14775e-12 Final line search alpha, max atom move = 1 1.14775e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1817 | 2.1817 | 2.1817 | 0.0 | 89.70 Neigh | 0.010949 | 0.010949 | 0.010949 | 0.0 | 0.45 Comm | 0.037766 | 0.037766 | 0.037766 | 0.0 | 1.55 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.0010734 | 0.0010734 | 0.0010734 | 0.0 | 0.04 Other | | 0.2006 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 931703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931703 -380.41775 -380.41775 -38.455353 191.18134 -145.87193 -160.67547 -380.41775 0 931800 -380.41794 -380.41794 2.1795729 -4.7919744 8.3936973 2.9369957 -380.41794 0 931900 -380.41794 -380.41794 -4.2493139 -4.3657995 -3.8792282 -4.502914 -380.41794 0 932000 -380.41794 -380.41794 -0.77287604 -0.79922884 -0.81245313 -0.70694616 -380.41794 0 932100 -380.41794 -380.41794 0.0090202592 -0.094373496 -0.021173462 0.14260774 -380.41794 0 932120 -380.41794 -380.41794 0.053992685 0.099976129 0.032094384 0.029907541 -380.41794 0 Loop time of 1.35921 on 1 procs for 417 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 = -380.417752322 -380.417942697 -380.417942697 Force two-norm initial, final = 0.255699 9.58425e-05 Force max component initial, final = 0.166999 8.73146e-05 Final line search alpha, max atom move = 1 8.73146e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2164 | 1.2164 | 1.2164 | 0.0 | 89.50 Neigh | 0.021492 | 0.021492 | 0.021492 | 0.0 | 1.58 Comm | 0.031381 | 0.031381 | 0.031381 | 0.0 | 2.31 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.04 Other | | 0.08924 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 932120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932120 -380.45874 -380.45874 -91.920861 363.99964 -258.81552 -380.9467 -380.45874 0 932200 -380.45939 -380.45939 -0.62103785 1.2862368 3.6866649 -6.8360152 -380.45939 0 932300 -380.4594 -380.4594 -0.21271088 1.8536402 0.31720234 -2.8089752 -380.4594 0 932400 -380.4594 -380.4594 0.89061949 1.1236178 1.9922206 -0.44397993 -380.4594 0 932500 -380.4594 -380.4594 -0.31429136 -0.12698758 -0.094716374 -0.72117011 -380.4594 0 932600 -380.4594 -380.4594 -0.14054805 -0.081124274 -0.18958047 -0.15093941 -380.4594 0 932700 -380.4594 -380.4594 0.098338227 0.033063851 0.13557428 0.12637656 -380.4594 0 932800 -380.4594 -380.4594 0.0010304231 0.006423677 -0.010599812 0.0072674044 -380.4594 0 932900 -380.4594 -380.4594 -1.082455e-07 -2.4741397e-05 6.0388685e-05 -3.5972025e-05 -380.4594 0 933000 -380.4594 -380.4594 3.2800161e-07 8.0054257e-07 -2.2892188e-07 4.1238414e-07 -380.4594 0 933100 -380.4594 -380.4594 3.1116975e-08 -1.391737e-09 5.4027074e-08 4.0715589e-08 -380.4594 0 933108 -380.4594 -380.4594 -3.5632335e-09 -7.5286916e-09 -3.3845934e-09 2.2358464e-10 -380.4594 0 Loop time of 3.02263 on 1 procs for 988 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 = -380.458737265 -380.459397523 -380.459397523 Force two-norm initial, final = 0.517665 9.31881e-12 Force max component initial, final = 0.332744 6.57375e-12 Final line search alpha, max atom move = 1 6.57375e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6658 | 2.6658 | 2.6658 | 0.0 | 88.20 Neigh | 0.070801 | 0.070801 | 0.070801 | 0.0 | 2.34 Comm | 0.044829 | 0.044829 | 0.044829 | 0.0 | 1.48 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.0012934 | 0.0012934 | 0.0012934 | 0.0 | 0.04 Other | | 0.2396 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 933108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933108 -380.513 -380.513 -212.61895 327.56943 -376.76705 -588.65924 -380.513 0 933200 -380.51425 -380.51425 -1.6217783 -10.14204 0.51935063 4.7573542 -380.51425 0 933300 -380.51426 -380.51426 0.013103863 -0.14457774 -0.45930274 0.64319207 -380.51426 0 933400 -380.51426 -380.51426 -0.15932193 -0.18042753 0.22666654 -0.52420482 -380.51426 0 933500 -380.51426 -380.51426 -0.0054639383 -0.0072625721 -0.0055287309 -0.003600512 -380.51426 0 933600 -380.51426 -380.51426 -4.2078917e-05 -7.4487803e-05 -4.4408478e-05 -7.3404718e-06 -380.51426 0 933700 -380.51426 -380.51426 -1.3592641e-07 8.1605864e-08 -3.3909632e-07 -1.5028879e-07 -380.51426 0 933800 -380.51426 -380.51426 -1.232413e-08 -1.5805513e-09 -8.5420751e-09 -2.6849764e-08 -380.51426 0 Loop time of 2.44801 on 1 procs for 692 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 = -380.512999478 -380.514256945 -380.514256945 Force two-norm initial, final = 0.681818 2.56902e-11 Force max component initial, final = 0.514124 2.34528e-11 Final line search alpha, max atom move = 1 2.34528e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1 | 2.1 | 2.1 | 0.0 | 85.78 Neigh | 0.13253 | 0.13253 | 0.13253 | 0.0 | 5.41 Comm | 0.072204 | 0.072204 | 0.072204 | 0.0 | 2.95 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.04 Other | | 0.1423 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933800 -380.57498 -380.57498 -415.49714 5.9556994 -509.79877 -742.64836 -380.57498 0 933900 -380.57668 -380.57668 2.0544149 -7.3359678 2.6371733 10.862039 -380.57668 0 934000 -380.57668 -380.57668 2.4531499 0.94553211 2.0235364 4.3903813 -380.57668 0 934100 -380.57668 -380.57668 0.030248421 -0.62508104 -0.16510857 0.88093488 -380.57668 0 934200 -380.57668 -380.57668 -0.16945565 -0.19481064 -0.14337289 -0.17018342 -380.57668 0 934300 -380.57668 -380.57668 0.0033220447 0.012579725 0.0056491449 -0.0082627357 -380.57668 0 934400 -380.57668 -380.57668 0.0041822208 0.0054431715 0.0095330201 -0.0024295292 -380.57668 0 934500 -380.57668 -380.57668 3.9398322e-05 -5.75834e-05 4.9986904e-05 0.00012579146 -380.57668 0 934600 -380.57668 -380.57668 1.1132994e-07 1.399563e-07 9.7110834e-08 9.6922674e-08 -380.57668 0 934627 -380.57668 -380.57668 3.9029789e-10 -2.1677144e-08 5.0409564e-09 1.7807081e-08 -380.57668 0 Loop time of 2.09169 on 1 procs for 827 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 = -380.574984448 -380.576681421 -380.576681421 Force two-norm initial, final = 0.796953 2.65157e-11 Force max component initial, final = 0.648502 1.89211e-11 Final line search alpha, max atom move = 1 1.89211e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8037 | 1.8037 | 1.8037 | 0.0 | 86.23 Neigh | 0.098674 | 0.098674 | 0.098674 | 0.0 | 4.72 Comm | 0.055326 | 0.055326 | 0.055326 | 0.0 | 2.65 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.0010376 | 0.0010376 | 0.0010376 | 0.0 | 0.05 Other | | 0.1328 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 Neighbor list builds = 118 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934627 -380.63812 -380.63812 -456.79126 -104.03752 -605.09554 -661.24072 -380.63812 0 934700 -380.63923 -380.63923 12.577141 8.2714423 10.169276 19.290705 -380.63923 0 934800 -380.63925 -380.63925 1.2580849 2.7559105 -1.2661191 2.2844634 -380.63925 0 934900 -380.63925 -380.63925 -0.66841527 -3.001131 3.0083595 -2.0124743 -380.63925 0 935000 -380.63925 -380.63925 -0.16655259 -0.21412052 -0.03976745 -0.2457698 -380.63925 0 935100 -380.63925 -380.63925 0.017187488 0.033444148 0.016113913 0.0020044025 -380.63925 0 935200 -380.63925 -380.63925 2.0833652e-05 0.00087740941 -0.00037804426 -0.00043686419 -380.63925 0 935300 -380.63925 -380.63925 -1.3581686e-05 9.5547588e-05 -3.4323143e-06 -0.00013286033 -380.63925 0 935400 -380.63925 -380.63925 -1.9934018e-07 1.8288709e-08 -4.6732545e-07 -1.4898379e-07 -380.63925 0 935438 -380.63925 -380.63925 2.1344766e-08 4.3098671e-08 1.9191406e-08 1.7442213e-09 -380.63925 0 Loop time of 2.40965 on 1 procs for 811 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 = -380.638116001 -380.639250108 -380.639250108 Force two-norm initial, final = 0.794868 6.11422e-11 Force max component initial, final = 0.577247 3.76089e-11 Final line search alpha, max atom move = 1 3.76089e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1771 | 2.1771 | 2.1771 | 0.0 | 90.35 Neigh | 0.056651 | 0.056651 | 0.056651 | 0.0 | 2.35 Comm | 0.037502 | 0.037502 | 0.037502 | 0.0 | 1.56 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.0010133 | 0.0010133 | 0.0010133 | 0.0 | 0.04 Other | | 0.1372 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 935438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935438 -380.68854 -380.68854 -331.0697 70.130385 -629.54189 -433.79758 -380.68854 0 935500 -380.68899 -380.68899 23.017768 50.480005 24.042633 -5.4693344 -380.68899 0 935600 -380.68901 -380.68901 2.7439276 2.8882804 1.4750604 3.868442 -380.68901 0 935700 -380.68901 -380.68901 -1.1103574 -0.67437625 -0.96398148 -1.6927144 -380.68901 0 935800 -380.68901 -380.68901 0.0006240912 -0.0010036763 0.0021640944 0.00071185553 -380.68901 0 935900 -380.68901 -380.68901 -0.00071097352 3.8087904e-05 -0.0019354164 -0.00023559205 -380.68901 0 936000 -380.68901 -380.68901 1.4403637e-05 2.597471e-05 1.6058365e-05 1.1778375e-06 -380.68901 0 936100 -380.68901 -380.68901 2.9026376e-06 1.8989127e-06 4.2912823e-06 2.5177178e-06 -380.68901 0 936200 -380.68901 -380.68901 -5.4372278e-08 6.6734533e-07 3.0032836e-07 -1.1307905e-06 -380.68901 0 936300 -380.68901 -380.68901 1.0221782e-08 -4.1976534e-09 3.4212055e-08 6.5094348e-10 -380.68901 0 936302 -380.68901 -380.68901 1.7328714e-09 -1.805014e-09 2.2609117e-09 4.7427166e-09 -380.68901 0 Loop time of 2.46875 on 1 procs for 864 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 = -380.688537943 -380.689006916 -380.689006916 Force two-norm initial, final = 0.672703 6.13955e-12 Force max component initial, final = 0.549415 4.13864e-12 Final line search alpha, max atom move = 1 4.13864e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1576 | 2.1576 | 2.1576 | 0.0 | 87.40 Neigh | 0.048098 | 0.048098 | 0.048098 | 0.0 | 1.95 Comm | 0.071211 | 0.071211 | 0.071211 | 0.0 | 2.88 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.01 Modify | 0.0010972 | 0.0010972 | 0.0010972 | 0.0 | 0.04 Other | | 0.1905 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 936302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936302 -380.71544 -380.71544 -161.20562 315.54706 -592.1771 -206.98683 -380.71544 0 936400 -380.71568 -380.71568 -0.60014175 -0.6472717 4.7734993 -5.9266529 -380.71568 0 936500 -380.71568 -380.71568 0.43731736 0.84239977 0.65924374 -0.18969143 -380.71568 0 936600 -380.71568 -380.71568 0.55956301 -0.040321182 0.60961727 1.109393 -380.71568 0 936700 -380.71568 -380.71568 -0.00055601259 -0.0036142167 0.012542084 -0.010595905 -380.71568 0 936701 -380.71568 -380.71568 0.0011420378 -7.5515675e-05 -0.001750013 0.005251642 -380.71568 0 Loop time of 0.987609 on 1 procs for 399 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 = -380.715441859 -380.715678445 -380.715678445 Force two-norm initial, final = 0.61334 9.13064e-06 Force max component initial, final = 0.516701 4.58203e-06 Final line search alpha, max atom move = 1 4.58203e-06 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8748 | 0.8748 | 0.8748 | 0.0 | 88.58 Neigh | 0.011834 | 0.011834 | 0.011834 | 0.0 | 1.20 Comm | 0.017775 | 0.017775 | 0.017775 | 0.0 | 1.80 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.05 Other | | 0.08261 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 936701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936701 -380.71382 -380.71382 19.272888 552.09982 -511.75897 17.477816 -380.71382 0 936800 -380.71403 -380.71403 -3.7060543 -0.56946924 -8.5905137 -1.95818 -380.71403 0 936900 -380.71404 -380.71404 -0.29266451 -0.0036327123 -0.83333253 -0.041028288 -380.71404 0 937000 -380.71404 -380.71404 -0.034403884 -0.046957408 -0.037514986 -0.018739258 -380.71404 0 937100 -380.71404 -380.71404 0.0015934165 0.0054832046 0.0021900157 -0.0028929709 -380.71404 0 937200 -380.71404 -380.71404 -0.00061185176 0.00057667557 -0.000111137 -0.0023010939 -380.71404 0 937300 -380.71404 -380.71404 2.6100136e-05 0.00037634752 0.00025524121 -0.00055328832 -380.71404 0 937400 -380.71404 -380.71404 0.00079353279 0.00047051806 0.00013814383 0.0017719365 -380.71404 0 937500 -380.71404 -380.71404 -6.77341e-07 -7.0790687e-07 -6.2060109e-07 -7.0351505e-07 -380.71404 0 937600 -380.71404 -380.71404 -1.1119912e-08 -1.3416966e-08 -1.2908811e-08 -7.033958e-09 -380.71404 0 Loop time of 2.01219 on 1 procs for 899 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 = -380.713819414 -380.714035039 -380.714035039 Force two-norm initial, final = 0.657108 2.16439e-11 Force max component initial, final = 0.481683 1.1701e-11 Final line search alpha, max atom move = 1 1.1701e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8482 | 1.8482 | 1.8482 | 0.0 | 91.85 Neigh | 0.012327 | 0.012327 | 0.012327 | 0.0 | 0.61 Comm | 0.034298 | 0.034298 | 0.034298 | 0.0 | 1.70 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.05 Other | | 0.1163 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937600 -380.6817 -380.6817 174.29468 703.21534 -413.41928 233.08799 -380.6817 0 937700 -380.68202 -380.68202 5.3725875 4.7730746 5.0646386 6.2800494 -380.68202 0 937800 -380.68203 -380.68203 -2.4724245 -4.9635566 -1.28651 -1.1672069 -380.68203 0 937900 -380.68203 -380.68203 -0.45462399 -0.45514738 -0.64618753 -0.26253707 -380.68203 0 938000 -380.68203 -380.68203 -0.55249331 -0.76631554 -0.24252765 -0.64863673 -380.68203 0 938100 -380.68203 -380.68203 -0.00020422919 0.0016613547 -0.0060089112 0.0037348689 -380.68203 0 938200 -380.68203 -380.68203 -5.2470973e-06 0.00011476408 -2.6442496e-05 -0.00010406288 -380.68203 0 938300 -380.68203 -380.68203 3.0089521e-08 -8.4355869e-08 5.2272886e-09 1.6939714e-07 -380.68203 0 938400 -380.68203 -380.68203 5.1393347e-09 8.1515826e-09 2.8639377e-09 4.4024839e-09 -380.68203 0 938425 -380.68203 -380.68203 -2.7354267e-09 -5.8858052e-09 -4.5630727e-09 2.242598e-09 -380.68203 0 Loop time of 2.18275 on 1 procs for 825 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 = -380.681702545 -380.682029562 -380.682029562 Force two-norm initial, final = 0.740815 1.30153e-11 Force max component initial, final = 0.613532 5.13337e-12 Final line search alpha, max atom move = 1 5.13337e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9499 | 1.9499 | 1.9499 | 0.0 | 89.33 Neigh | 0.018852 | 0.018852 | 0.018852 | 0.0 | 0.86 Comm | 0.080236 | 0.080236 | 0.080236 | 0.0 | 3.68 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.04 Other | | 0.1327 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 Neighbor list builds = 28 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938425 -380.6186 -380.6186 264.00218 703.76979 -319.39268 407.62942 -380.6186 0 938500 -380.61911 -380.61911 -0.86247059 -4.7756452 -2.5539132 4.7421467 -380.61911 0 938600 -380.61912 -380.61912 -0.028150829 1.8384183 -2.0129791 0.090108284 -380.61912 0 938700 -380.61912 -380.61912 -0.059872905 -0.046477925 -0.14814729 0.015006504 -380.61912 0 938800 -380.61912 -380.61912 -0.001912653 -0.0078646225 -0.0079662119 0.010092875 -380.61912 0 938836 -380.61912 -380.61912 0.0018439248 0.011231174 0.0054091329 -0.011108532 -380.61912 0 Loop time of 1.63889 on 1 procs for 411 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 = -380.618603687 -380.619116961 -380.619116961 Force two-norm initial, final = 0.764272 1.78014e-05 Force max component initial, final = 0.614083 9.79743e-06 Final line search alpha, max atom move = 1 9.79743e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4472 | 1.4472 | 1.4472 | 0.0 | 88.30 Neigh | 0.06232 | 0.06232 | 0.06232 | 0.0 | 3.80 Comm | 0.063743 | 0.063743 | 0.063743 | 0.0 | 3.89 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.03 Other | | 0.06497 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 938836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938836 -380.52524 -380.52524 281.20178 567.76928 -244.50397 520.34003 -380.52524 0 938900 -380.52597 -380.52597 -26.038418 0.91352709 -33.674195 -45.354586 -380.52597 0 939000 -380.52599 -380.52599 0.49549782 0.19201961 1.8478454 -0.55337152 -380.52599 0 939100 -380.52599 -380.52599 -0.89605551 0.3043917 -0.95548343 -2.0370748 -380.52599 0 939200 -380.52599 -380.52599 -0.94843062 -0.98860359 -0.74104938 -1.1156389 -380.52599 0 939300 -380.52599 -380.52599 -0.0030526398 0.00043732591 -0.0052644329 -0.0043308124 -380.52599 0 939400 -380.52599 -380.52599 -6.0469663e-05 2.7815993e-05 -0.00012572553 -8.3499451e-05 -380.52599 0 939500 -380.52599 -380.52599 -8.9933514e-05 -0.00025529085 9.4172748e-07 -1.5451418e-05 -380.52599 0 939600 -380.52599 -380.52599 -2.0077462e-08 -5.82998e-07 -5.5116038e-07 1.073926e-06 -380.52599 0 939700 -380.52599 -380.52599 5.306064e-09 1.8712448e-08 -1.0855992e-09 -1.7086569e-09 -380.52599 0 939726 -380.52599 -380.52599 6.51791e-09 4.0532666e-10 4.674341e-09 1.4474062e-08 -380.52599 0 Loop time of 2.45512 on 1 procs for 890 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 = -380.525239273 -380.525991396 -380.525991396 Force two-norm initial, final = 0.709366 1.45671e-11 Force max component initial, final = 0.4955 1.26318e-11 Final line search alpha, max atom move = 1 1.26318e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1765 | 2.1765 | 2.1765 | 0.0 | 88.65 Neigh | 0.060977 | 0.060977 | 0.060977 | 0.0 | 2.48 Comm | 0.05674 | 0.05674 | 0.05674 | 0.0 | 2.31 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.0010464 | 0.0010464 | 0.0010464 | 0.0 | 0.04 Other | | 0.1596 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 939726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939726 -380.40404 -380.40404 230.15862 310.75325 -205.47476 585.19736 -380.40404 0 939800 -380.40515 -380.40515 -2.8958703 -0.30439458 1.7672131 -10.150429 -380.40515 0 939900 -380.40517 -380.40517 -0.93519088 0.12873292 2.6848797 -5.6191853 -380.40517 0 940000 -380.40517 -380.40517 1.3919162 0.71409866 0.6008047 2.8608453 -380.40517 0 940100 -380.40517 -380.40517 -0.036410515 0.067237281 -0.12702069 -0.049448141 -380.40517 0 940200 -380.40517 -380.40517 -0.010741359 -0.0029061597 -0.016863477 -0.012454441 -380.40517 0 940300 -380.40517 -380.40517 0.00043704967 0.0023177206 -0.00050557237 -0.00050099925 -380.40517 0 940400 -380.40517 -380.40517 2.2997427e-06 -5.3653563e-06 1.276602e-05 -5.0143589e-07 -380.40517 0 940500 -380.40517 -380.40517 3.6480493e-09 5.1707095e-09 -8.4069189e-10 6.6141303e-09 -380.40517 0 940600 -380.40517 -380.40517 2.4043469e-08 1.438433e-08 -1.1906673e-08 6.9652749e-08 -380.40517 0 940605 -380.40517 -380.40517 -4.9067807e-09 -4.8996087e-09 2.1537422e-09 -1.1974476e-08 -380.40517 0 Loop time of 2.22565 on 1 procs for 879 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 = -380.404043418 -380.405168115 -380.405168115 Force two-norm initial, final = 0.614268 1.40255e-11 Force max component initial, final = 0.510807 1.04514e-11 Final line search alpha, max atom move = 1 1.04514e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.888 | 1.888 | 1.888 | 0.0 | 84.83 Neigh | 0.12919 | 0.12919 | 0.12919 | 0.0 | 5.80 Comm | 0.043549 | 0.043549 | 0.043549 | 0.0 | 1.96 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.0011401 | 0.0011401 | 0.0011401 | 0.0 | 0.05 Other | | 0.1635 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5914 ave 5914 max 5914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 Neighbor list builds = 108 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940605 -380.25875 -380.25875 122.2384 -56.751512 -204.23638 627.70307 -380.25875 0 940700 -380.26049 -380.26049 -2.6386498 -6.2970724 9.4703015 -11.089179 -380.26049 0 940800 -380.2605 -380.2605 -4.2648817 -2.7996592 -7.0505272 -2.9444586 -380.2605 0 940900 -380.2605 -380.2605 -0.01051002 -0.016788972 -0.015237197 0.00049610964 -380.2605 0 941000 -380.2605 -380.2605 0.00047728326 0.00070850041 0.00025035778 0.00047299158 -380.2605 0 941100 -380.2605 -380.2605 -2.3180301e-08 -5.6663643e-07 5.9476008e-07 -9.7664552e-08 -380.2605 0 941200 -380.2605 -380.2605 -5.3202516e-10 1.3241325e-09 -2.9795631e-10 -2.6222516e-09 -380.2605 0 941217 -380.2605 -380.2605 -4.4583632e-09 -7.3831618e-09 3.1596214e-10 -6.30789e-09 -380.2605 0 Loop time of 1.52699 on 1 procs for 612 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 = -380.258749209 -380.260500245 -380.260500245 Force two-norm initial, final = 0.593214 8.61868e-12 Force max component initial, final = 0.548008 6.44738e-12 Final line search alpha, max atom move = 1 6.44738e-12 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3079 | 1.3079 | 1.3079 | 0.0 | 85.65 Neigh | 0.10328 | 0.10328 | 0.10328 | 0.0 | 6.76 Comm | 0.029413 | 0.029413 | 0.029413 | 0.0 | 1.93 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.05 Other | | 0.08544 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 941217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941217 -380.09488 -380.09488 42.30439 -365.00331 -182.7733 674.68977 -380.09488 0 941300 -380.09772 -380.09772 0.35165483 -2.9852536 10.037627 -5.9974088 -380.09772 0 941400 -380.09774 -380.09774 -3.0570546 -3.6144854 -4.1506075 -1.406071 -380.09774 0 941500 -380.09774 -380.09774 0.17407775 -0.49788786 1.3043647 -0.28424358 -380.09774 0 941600 -380.09774 -380.09774 -0.097251363 0.42540578 -0.41809178 -0.29906809 -380.09774 0 941700 -380.09774 -380.09774 -0.029192304 -0.023270894 -0.10238502 0.038079005 -380.09774 0 941800 -380.09774 -380.09774 -0.0056075494 -0.0088847712 -0.0054143472 -0.0025235297 -380.09774 0 941900 -380.09774 -380.09774 -0.00014332103 -0.00012169709 -0.00043668683 0.00012842084 -380.09774 0 942000 -380.09774 -380.09774 7.3056433e-08 4.9528771e-08 9.4019167e-08 7.562136e-08 -380.09774 0 942100 -380.09774 -380.09774 1.7477431e-09 2.4287771e-09 8.4555205e-11 2.7298969e-09 -380.09774 0 942158 -380.09774 -380.09774 1.321049e-09 2.2583286e-10 4.7461895e-10 3.2626951e-09 -380.09774 0 Loop time of 2.83126 on 1 procs for 941 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 = -380.094880526 -380.097741507 -380.097741507 Force two-norm initial, final = 0.708199 3.37738e-12 Force max component initial, final = 0.589114 2.84792e-12 Final line search alpha, max atom move = 1 2.84792e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4818 | 2.4818 | 2.4818 | 0.0 | 87.66 Neigh | 0.102 | 0.102 | 0.102 | 0.0 | 3.60 Comm | 0.072744 | 0.072744 | 0.072744 | 0.0 | 2.57 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.0012581 | 0.0012581 | 0.0012581 | 0.0 | 0.04 Other | | 0.1733 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942158 -379.92157 -379.92157 49.392055 -464.91851 -101.8247 714.91937 -379.92157 0 942200 -379.92544 -379.92544 0.19318312 70.1982 -71.760247 2.1415958 -379.92544 0 942300 -379.92584 -379.92584 -13.275373 -21.487412 -13.796355 -4.542353 -379.92584 0 942400 -379.92585 -379.92585 -7.1559982 -6.8949026 -7.8776795 -6.6954126 -379.92585 0 942500 -379.92585 -379.92585 -0.087753287 -0.021635068 -0.78893591 0.54731112 -379.92585 0 942600 -379.92585 -379.92585 0.18352151 0.79911731 -1.204957 0.95640419 -379.92585 0 942700 -379.92585 -379.92585 -0.013169481 -0.049443001 0.19170475 -0.1817702 -379.92585 0 942800 -379.92585 -379.92585 -0.02745908 -0.036182783 -0.0030249562 -0.0431695 -379.92585 0 942861 -379.92585 -379.92585 -0.00014542492 3.4831312e-05 3.6628505e-05 -0.00050773458 -379.92585 0 Loop time of 2.2401 on 1 procs for 703 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 = -379.921570042 -379.925851912 -379.925851912 Force two-norm initial, final = 0.776081 1.25458e-06 Force max component initial, final = 0.624336 4.43266e-07 Final line search alpha, max atom move = 1 4.43266e-07 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9164 | 1.9164 | 1.9164 | 0.0 | 85.55 Neigh | 0.13175 | 0.13175 | 0.13175 | 0.0 | 5.88 Comm | 0.046744 | 0.046744 | 0.046744 | 0.0 | 2.09 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.04 Other | | 0.1441 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 942861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942861 -379.75041 -379.75041 104.70607 -399.71975 -7.7064414 721.5444 -379.75041 0 942900 -379.7553 -379.7553 10.035849 -96.498871 34.681005 91.925412 -379.7553 0 943000 -379.75582 -379.75582 -2.9465643 4.0358576 -8.8779032 -3.9976472 -379.75582 0 943100 -379.75583 -379.75583 3.1180652 4.7238353 1.0360044 3.594356 -379.75583 0 943191 -379.75583 -379.75583 -0.046367977 -0.049314734 -0.050980104 -0.038809093 -379.75583 0 Loop time of 0.830755 on 1 procs for 330 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 = -379.750407304 -379.755831969 -379.755831969 Force two-norm initial, final = 0.753751 7.76859e-05 Force max component initial, final = 0.630278 4.45404e-05 Final line search alpha, max atom move = 1 4.45404e-05 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69318 | 0.69318 | 0.69318 | 0.0 | 83.44 Neigh | 0.069873 | 0.069873 | 0.069873 | 0.0 | 8.41 Comm | 0.019004 | 0.019004 | 0.019004 | 0.0 | 2.29 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.01 Modify | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.05 Other | | 0.04819 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35903 ave 35903 max 35903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35903 Ave neighs/atom = 309.509 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 : 943191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943191 -379.77383 -379.77383 -33.380436 -29.545818 26.733135 -97.328626 -379.77383 0 943200 -379.77387 -379.77387 35.454532 64.906829 42.350934 -0.89416558 -379.77387 0 943300 -379.7739 -379.7739 4.2903631 5.9738793 6.0491765 0.84803363 -379.7739 0 943400 -379.7739 -379.7739 -0.12464327 -0.15911529 -0.065872371 -0.14894217 -379.7739 0 943500 -379.7739 -379.7739 0.0024617904 0.00071945332 0.004288929 0.002376989 -379.7739 0 943600 -379.7739 -379.7739 -8.1248043e-05 -8.6924515e-05 -7.5581698e-05 -8.1237914e-05 -379.7739 0 943603 -379.7739 -379.7739 -9.9929561e-06 -2.7738633e-05 -3.3870504e-05 3.1630268e-05 -379.7739 0 Loop time of 1.20783 on 1 procs for 412 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 = -379.773832383 -379.773898926 -379.773898926 Force two-norm initial, final = 0.094603 4.73605e-08 Force max component initial, final = 0.0850498 2.95955e-08 Final line search alpha, max atom move = 1 2.95955e-08 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0886 | 1.0886 | 1.0886 | 0.0 | 90.13 Neigh | 0.011196 | 0.011196 | 0.011196 | 0.0 | 0.93 Comm | 0.01832 | 0.01832 | 0.01832 | 0.0 | 1.52 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.04 Other | | 0.08909 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35907 ave 35907 max 35907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35907 Ave neighs/atom = 309.543 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 : 943603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943603 -379.61105 -379.61105 106.14707 -312.96973 -29.235536 660.64647 -379.61105 0 943700 -379.61597 -379.61597 -21.132418 -38.747447 -52.32216 27.672355 -379.61597 0 943800 -379.61605 -379.61605 -10.441126 -8.325041 -9.1073496 -13.890988 -379.61605 0 943900 -379.61605 -379.61605 -0.84495253 -0.77001069 0.31960223 -2.0844491 -379.61605 0 944000 -379.61605 -379.61605 -0.072380674 -0.10408386 0.078170832 -0.19122899 -379.61605 0 944100 -379.61605 -379.61605 0.037631947 0.014560155 0.19596934 -0.09763365 -379.61605 0 944200 -379.61605 -379.61605 0.008236122 0.013320891 0.0028549624 0.0085325128 -379.61605 0 944300 -379.61605 -379.61605 0.0055090242 0.0096868126 0.0038425053 0.0029977548 -379.61605 0 944400 -379.61605 -379.61605 6.1326709e-05 9.2248611e-05 3.1827817e-05 5.9903699e-05 -379.61605 0 944500 -379.61605 -379.61605 -1.9822197e-08 -7.2746455e-08 -3.5951737e-09 1.6875038e-08 -379.61605 0 944581 -379.61605 -379.61605 -8.6496666e-09 -1.9760337e-08 7.6649727e-09 -1.3853636e-08 -379.61605 0 Loop time of 3.29562 on 1 procs for 978 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.611051827 -379.616054453 -379.616054453 Force two-norm initial, final = 0.673919 2.71775e-11 Force max component initial, final = 0.57727 1.72781e-11 Final line search alpha, max atom move = 1 1.72781e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7957 | 2.7957 | 2.7957 | 0.0 | 84.83 Neigh | 0.16026 | 0.16026 | 0.16026 | 0.0 | 4.86 Comm | 0.097948 | 0.097948 | 0.097948 | 0.0 | 2.97 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0012572 | 0.0012572 | 0.0012572 | 0.0 | 0.04 Other | | 0.2402 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35903 ave 35903 max 35903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35903 Ave neighs/atom = 309.509 Neighbor list builds = 199 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944581 -379.46978 -379.46978 138.42063 -206.32342 -15.783727 637.36905 -379.46978 0 944600 -379.47405 -379.47405 -11.230274 -5.5510516 -13.686038 -14.453734 -379.47405 0 944700 -379.47469 -379.47469 14.476351 37.268619 28.715417 -22.554984 -379.47469 0 944800 -379.47471 -379.47471 -0.26203997 -3.4448919 -2.3876419 5.0464139 -379.47471 0 944900 -379.47471 -379.47471 -3.2396509 -4.4493456 -4.9591454 -0.31046163 -379.47471 0 945000 -379.47471 -379.47471 -0.11812165 0.60038769 -0.20876829 -0.74598434 -379.47471 0 945100 -379.47471 -379.47471 -0.0025531732 0.0096202127 -0.1321103 0.11483057 -379.47471 0 945200 -379.47471 -379.47471 -0.00091574898 0.060857487 0.01888369 -0.082488425 -379.47471 0 945300 -379.47471 -379.47471 -0.026373667 -0.032554627 0.054099057 -0.10066543 -379.47471 0 945400 -379.47471 -379.47471 0.00010268663 0.0010463139 8.2764973e-05 -0.00082101904 -379.47471 0 945500 -379.47471 -379.47471 -1.6428402e-06 -5.1303139e-06 -4.7703801e-06 4.9721735e-06 -379.47471 0 945600 -379.47471 -379.47471 8.8074081e-08 -1.2399556e-06 2.2608927e-06 -7.5671485e-07 -379.47471 0 945700 -379.47471 -379.47471 7.9770585e-09 1.1108652e-08 6.0293758e-11 1.2762229e-08 -379.47471 0 945736 -379.47471 -379.47471 1.2143497e-09 7.338812e-10 1.2704575e-09 1.6387104e-09 -379.47471 0 Loop time of 3.24157 on 1 procs for 1155 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 = -379.469778728 -379.474714512 -379.474714512 Force two-norm initial, final = 0.619898 3.07931e-12 Force max component initial, final = 0.557143 1.43231e-12 Final line search alpha, max atom move = 1 1.43231e-12 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5814 | 2.5814 | 2.5814 | 0.0 | 79.63 Neigh | 0.36559 | 0.36559 | 0.36559 | 0.0 | 11.28 Comm | 0.077708 | 0.077708 | 0.077708 | 0.0 | 2.40 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.01 Modify | 0.017568 | 0.017568 | 0.017568 | 0.0 | 0.54 Other | | 0.199 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 Neighbor list builds = 242 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945736 -379.35148 -379.35148 155.73782 -136.78308 -26.74047 630.73701 -379.35148 0 945800 -379.35584 -379.35584 15.170722 -1.8659842 61.250808 -13.872657 -379.35584 0 945900 -379.35604 -379.35604 -5.2023952 8.419157 -7.5429097 -16.483433 -379.35604 0 946000 -379.35605 -379.35605 4.6780117 4.2513478 6.9985896 2.7840978 -379.35605 0 946100 -379.35605 -379.35605 -0.17739458 -0.65081768 -0.32192565 0.4405596 -379.35605 0 946200 -379.35605 -379.35605 -0.15159915 -0.11313557 -0.27701653 -0.064645354 -379.35605 0 946300 -379.35605 -379.35605 0.0017662213 0.0052893992 0.0018873487 -0.001878084 -379.35605 0 946346 -379.35605 -379.35605 -0.00023026893 -0.00048385824 0.0014095318 -0.0016164804 -379.35605 0 Loop time of 2.21843 on 1 procs for 610 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 = -379.351478211 -379.356054607 -379.356054607 Force two-norm initial, final = 0.592963 2.3697e-06 Force max component initial, final = 0.551596 1.41356e-06 Final line search alpha, max atom move = 1 1.41356e-06 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7653 | 1.7653 | 1.7653 | 0.0 | 79.57 Neigh | 0.2456 | 0.2456 | 0.2456 | 0.0 | 11.07 Comm | 0.057108 | 0.057108 | 0.057108 | 0.0 | 2.57 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.01 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.04 Other | | 0.1495 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35855 ave 35855 max 35855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35855 Ave neighs/atom = 309.095 Neighbor list builds = 187 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946346 -379.25998 -379.25998 126.62905 -161.89541 -68.317106 610.09968 -379.25998 0 946400 -379.26327 -379.26327 39.875458 47.223204 8.4720487 63.931121 -379.26327 0 946500 -379.26358 -379.26358 5.5334346 6.9120542 7.4505129 2.2377366 -379.26358 0 946600 -379.26359 -379.26359 -2.0288614 -1.4605725 -3.7329224 -0.89308932 -379.26359 0 946700 -379.26359 -379.26359 1.5974353 1.5890193 2.5551393 0.64814727 -379.26359 0 946800 -379.26359 -379.26359 0.18773468 0.19484517 0.24772286 0.120636 -379.26359 0 946900 -379.26359 -379.26359 0.14269198 0.21767977 -0.056479104 0.26687528 -379.26359 0 947000 -379.26359 -379.26359 0.081744442 0.018506285 0.22427146 0.0024555831 -379.26359 0 947100 -379.26359 -379.26359 0.017522571 0.1640339 -0.078582566 -0.032883621 -379.26359 0 947200 -379.26359 -379.26359 1.9282314e-05 -4.0767707e-06 -3.1441546e-05 9.336526e-05 -379.26359 0 947300 -379.26359 -379.26359 2.476189e-06 2.020439e-06 2.0124643e-06 3.3956639e-06 -379.26359 0 947400 -379.26359 -379.26359 1.0871971e-08 -1.180345e-09 -2.3770464e-07 2.7150089e-07 -379.26359 0 947500 -379.26359 -379.26359 1.1923693e-08 -1.0607878e-08 3.2292923e-08 1.4086036e-08 -379.26359 0 947515 -379.26359 -379.26359 -2.1263491e-09 -3.5004363e-09 -1.2071319e-09 -1.6714792e-09 -379.26359 0 Loop time of 3.48173 on 1 procs for 1169 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 = -379.259979811 -379.263589828 -379.263589828 Force two-norm initial, final = 0.57381 4.02176e-12 Force max component initial, final = 0.533817 3.06458e-12 Final line search alpha, max atom move = 1 3.06458e-12 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0443 | 3.0443 | 3.0443 | 0.0 | 87.44 Neigh | 0.076916 | 0.076916 | 0.076916 | 0.0 | 2.21 Comm | 0.072207 | 0.072207 | 0.072207 | 0.0 | 2.07 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.01 Modify | 0.0016053 | 0.0016053 | 0.0016053 | 0.0 | 0.05 Other | | 0.2864 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35816 ave 35816 max 35816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35816 Ave neighs/atom = 308.759 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947515 -379.19377 -379.19377 0.59463195 -372.15608 -128.28102 502.221 -379.19377 0 947600 -379.19556 -379.19556 -5.7775959 -22.346123 18.013389 -13.000054 -379.19556 0 947700 -379.19563 -379.19563 0.078101232 0.471261 0.19986634 -0.43682364 -379.19563 0 947800 -379.19563 -379.19563 0.43300011 0.63398204 0.37681234 0.28820594 -379.19563 0 947900 -379.19563 -379.19563 0.71751131 2.5583203 -1.2091301 0.80334371 -379.19563 0 947995 -379.19563 -379.19563 -0.027337391 0.0014084755 -0.03266154 -0.05075911 -379.19563 0 Loop time of 1.34359 on 1 procs for 480 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 = -379.193767311 -379.195629985 -379.195629985 Force two-norm initial, final = 0.565842 5.43442e-05 Force max component initial, final = 0.43963 4.44224e-05 Final line search alpha, max atom move = 1 4.44224e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1106 | 1.1106 | 1.1106 | 0.0 | 82.66 Neigh | 0.094029 | 0.094029 | 0.094029 | 0.0 | 7.00 Comm | 0.044572 | 0.044572 | 0.044572 | 0.0 | 3.32 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.05 Other | | 0.09354 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35806 ave 35806 max 35806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35806 Ave neighs/atom = 308.672 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 : 947995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947995 -379.14715 -379.14715 -105.42937 -522.17941 -143.45202 349.34331 -379.14715 0 948000 -379.14747 -379.14747 67.136068 -258.39897 234.9342 224.87297 -379.14747 0 948100 -379.14783 -379.14783 4.87344 -10.497586 -3.7315054 28.849412 -379.14783 0 948200 -379.14784 -379.14784 -1.269458 0.085286283 0.8270253 -4.7206855 -379.14784 0 948300 -379.14784 -379.14784 -0.041100465 -0.14137104 -0.03781447 0.055884113 -379.14784 0 948400 -379.14784 -379.14784 -0.090851796 -0.13145945 -0.1392004 -0.0018955402 -379.14784 0 948500 -379.14784 -379.14784 -0.01912019 0.049824199 -0.065966131 -0.041218637 -379.14784 0 948591 -379.14784 -379.14784 0.061308973 0.11469038 0.011346536 0.057890006 -379.14784 0 Loop time of 2.02477 on 1 procs for 596 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 = -379.147150739 -379.147842681 -379.147842681 Force two-norm initial, final = 0.566001 0.000116872 Force max component initial, final = 0.457216 0.000100459 Final line search alpha, max atom move = 1 0.000100459 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7309 | 1.7309 | 1.7309 | 0.0 | 85.49 Neigh | 0.090501 | 0.090501 | 0.090501 | 0.0 | 4.47 Comm | 0.031571 | 0.031571 | 0.031571 | 0.0 | 1.56 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.04 Other | | 0.1709 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35826 ave 35826 max 35826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35826 Ave neighs/atom = 308.845 Neighbor list builds = 104 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 : 948591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948591 -379.11986 -379.11986 -86.905758 -369.55014 -106.23937 215.07224 -379.11986 0 948600 -379.12 -379.12 19.438691 1.4852554 8.2037384 48.627079 -379.12 0 948700 -379.12009 -379.12009 -14.607156 -28.784693 3.7158618 -18.752637 -379.12009 0 948800 -379.1201 -379.1201 -0.027520425 -1.2923687 0.25875475 0.95105272 -379.1201 0 948900 -379.1201 -379.1201 -0.20505683 -0.98122304 0.3549387 0.011113841 -379.1201 0 949000 -379.1201 -379.1201 -0.63055111 -0.99155923 -0.62884172 -0.27125239 -379.1201 0 949100 -379.1201 -379.1201 0.10123797 0.076546275 -0.15783116 0.38499879 -379.1201 0 949200 -379.1201 -379.1201 0.18560771 0.28762468 0.18846076 0.080737683 -379.1201 0 949300 -379.1201 -379.1201 -0.04202995 0.12238358 -0.37322169 0.12474826 -379.1201 0 949360 -379.1201 -379.1201 -0.0055617299 0.013828526 -0.0069485219 -0.023565194 -379.1201 0 Loop time of 2.66127 on 1 procs for 769 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 = -379.119857882 -379.120096172 -379.120096172 Force two-norm initial, final = 0.386485 3.20668e-05 Force max component initial, final = 0.323597 2.06308e-05 Final line search alpha, max atom move = 1 2.06308e-05 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3181 | 2.3181 | 2.3181 | 0.0 | 87.10 Neigh | 0.10717 | 0.10717 | 0.10717 | 0.0 | 4.03 Comm | 0.062275 | 0.062275 | 0.062275 | 0.0 | 2.34 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0010815 | 0.0010815 | 0.0010815 | 0.0 | 0.04 Other | | 0.1725 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 Neighbor list builds = 68 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 : 949360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949360 -379.11412 -379.11412 -13.815204 -66.832883 -37.809771 63.197041 -379.11412 0 949400 -379.11416 -379.11416 -18.12626 -14.385333 -23.320971 -16.672476 -379.11416 0 949500 -379.11416 -379.11416 0.90488946 -0.24097058 6.3203347 -3.3646957 -379.11416 0 949600 -379.11417 -379.11417 1.5416707 0.57616101 2.727431 1.3214202 -379.11417 0 949700 -379.11417 -379.11417 -0.16312602 -0.14411097 0.30593715 -0.65120423 -379.11417 0 949800 -379.11417 -379.11417 0.062499129 0.081179194 0.099064993 0.0072532006 -379.11417 0 949900 -379.11417 -379.11417 0.13077801 0.27427901 -0.079316138 0.19737117 -379.11417 0 950000 -379.11417 -379.11417 0.019769327 0.019850175 0.0032266017 0.036231205 -379.11417 0 950100 -379.11417 -379.11417 1.4818877e-05 0.00022844905 -0.00014169639 -4.2296029e-05 -379.11417 0 950118 -379.11417 -379.11417 0.00098578193 0.0013679106 0.00071411045 0.00087532471 -379.11417 0 Loop time of 2.25392 on 1 procs for 758 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 = -379.114118524 -379.11416721 -379.11416721 Force two-norm initial, final = 0.0877785 1.55704e-06 Force max component initial, final = 0.0585232 1.19789e-06 Final line search alpha, max atom move = 1 1.19789e-06 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0777 | 2.0777 | 2.0777 | 0.0 | 92.18 Neigh | 0.043738 | 0.043738 | 0.043738 | 0.0 | 1.94 Comm | 0.033739 | 0.033739 | 0.033739 | 0.0 | 1.50 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.04 Other | | 0.09769 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 950118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950118 -379.13055 -379.13055 59.156773 257.67899 38.402254 -118.61092 -379.13055 0 950200 -379.13065 -379.13065 -1.5200919 -5.2279095 -3.2082123 3.8758462 -379.13065 0 950300 -379.13065 -379.13065 -0.82979404 -3.6524643 5.5306763 -4.3675941 -379.13065 0 950400 -379.13066 -379.13066 1.3101298 -1.2395086 1.9799324 3.1899657 -379.13066 0 950500 -379.13066 -379.13066 -0.96982875 -1.565877 -0.96558573 -0.37802351 -379.13066 0 950600 -379.13066 -379.13066 0.2577088 -0.18864221 0.38403658 0.57773204 -379.13066 0 950670 -379.13066 -379.13066 -0.0026544621 -0.0031314559 -0.0030814646 -0.0017504659 -379.13066 0 Loop time of 1.23805 on 1 procs for 552 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.13054763 -379.130657785 -379.130657785 Force two-norm initial, final = 0.251171 5.98281e-06 Force max component initial, final = 0.225643 2.74175e-06 Final line search alpha, max atom move = 1 2.74175e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0709 | 1.0709 | 1.0709 | 0.0 | 86.50 Neigh | 0.049987 | 0.049987 | 0.049987 | 0.0 | 4.04 Comm | 0.022457 | 0.022457 | 0.022457 | 0.0 | 1.81 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.05 Other | | 0.0939 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 950670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950670 -379.16811 -379.16811 86.285877 486.43046 97.286863 -324.85969 -379.16811 0 950700 -379.16851 -379.16851 -77.237235 -38.629824 -95.847003 -97.234879 -379.16851 0 950800 -379.16863 -379.16863 11.049594 5.1880382 12.454422 15.506321 -379.16863 0 950900 -379.16864 -379.16864 -4.1955965 -9.2666493 -3.8867308 0.56659052 -379.16864 0 951000 -379.16864 -379.16864 -0.7178445 -1.3699038 -0.79630251 0.012672837 -379.16864 0 951100 -379.16864 -379.16864 0.28838007 1.3471843 -1.2000101 0.71796603 -379.16864 0 951200 -379.16864 -379.16864 0.052099061 0.096008247 0.0092141108 0.051074825 -379.16864 0 951300 -379.16864 -379.16864 0.0019216858 0.0010625875 0.0024680564 0.0022344136 -379.16864 0 951392 -379.16864 -379.16864 3.0296129e-05 5.6373459e-05 4.2047055e-06 3.0310222e-05 -379.16864 0 Loop time of 1.71786 on 1 procs for 722 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 = -379.168110163 -379.168642573 -379.168642573 Force two-norm initial, final = 0.520528 5.6768e-08 Force max component initial, final = 0.425957 4.93488e-08 Final line search alpha, max atom move = 1 4.93488e-08 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4608 | 1.4608 | 1.4608 | 0.0 | 85.04 Neigh | 0.084267 | 0.084267 | 0.084267 | 0.0 | 4.91 Comm | 0.03509 | 0.03509 | 0.03509 | 0.0 | 2.04 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.05 Other | | 0.1366 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 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 : 951392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951392 -379.22611 -379.22611 10.690896 478.00701 118.46076 -564.39508 -379.22611 0 951400 -379.22702 -379.22702 56.667821 90.94162 94.222682 -15.160839 -379.22702 0 951500 -379.22781 -379.22781 -14.87424 -8.4207393 -23.226217 -12.975763 -379.22781 0 951600 -379.22783 -379.22783 6.0174547 5.9220807 6.1842695 5.9460138 -379.22783 0 951700 -379.22783 -379.22783 0.88375143 0.33605728 -0.61025595 2.9254529 -379.22783 0 951800 -379.22783 -379.22783 -0.14222321 -0.308877 -0.013088695 -0.10470394 -379.22783 0 951892 -379.22783 -379.22783 -0.0077217804 -0.007554509 -0.011026241 -0.0045845914 -379.22783 0 Loop time of 1.30793 on 1 procs for 500 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 = -379.226105371 -379.227831517 -379.227831517 Force two-norm initial, final = 0.659998 2.77676e-05 Force max component initial, final = 0.494206 9.65286e-06 Final line search alpha, max atom move = 1 9.65286e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0918 | 1.0918 | 1.0918 | 0.0 | 83.48 Neigh | 0.073703 | 0.073703 | 0.073703 | 0.0 | 5.64 Comm | 0.025773 | 0.025773 | 0.025773 | 0.0 | 1.97 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.04 Other | | 0.1159 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 Neighbor list builds = 89 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 : 951892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951892 -379.30882 -379.30882 -184.50675 194.29782 90.349059 -838.16713 -379.30882 0 951900 -379.31104 -379.31104 -26.019888 57.374339 -8.0131246 -127.42088 -379.31104 0 952000 -379.31314 -379.31314 -4.5621386 -0.87531761 -6.0421538 -6.7689443 -379.31314 0 952100 -379.31315 -379.31315 2.3266038 0.63933808 4.258286 2.0821874 -379.31315 0 952200 -379.31315 -379.31315 -0.11128599 0.12647051 -0.18593345 -0.27439502 -379.31315 0 952300 -379.31315 -379.31315 -0.00056977432 0.0085280493 -0.014668328 0.0044309554 -379.31315 0 952400 -379.31315 -379.31315 7.0040973e-05 0.00028287142 0.00010580947 -0.00017855798 -379.31315 0 952500 -379.31315 -379.31315 -5.2148295e-06 4.3935767e-05 -8.1891903e-05 2.2311648e-05 -379.31315 0 952541 -379.31315 -379.31315 9.8350228e-05 2.6091418e-05 0.00014959445 0.00011936482 -379.31315 0 Loop time of 2.21823 on 1 procs for 649 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 = -379.308824698 -379.313154144 -379.313154144 Force two-norm initial, final = 0.769027 1.86617e-07 Force max component initial, final = 0.733774 1.3089e-07 Final line search alpha, max atom move = 1 1.3089e-07 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9271 | 1.9271 | 1.9271 | 0.0 | 86.88 Neigh | 0.075545 | 0.075545 | 0.075545 | 0.0 | 3.41 Comm | 0.046653 | 0.046653 | 0.046653 | 0.0 | 2.10 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.04 Other | | 0.1679 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 Neighbor list builds = 99 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 : 952541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952541 -379.42443 -379.42443 -311.71461 19.971036 40.554455 -995.66931 -379.42443 0 952600 -379.43036 -379.43036 -67.398687 -198.36033 14.546787 -18.382522 -379.43036 0 952700 -379.43066 -379.43066 -2.7879145 7.4686663 -21.826863 5.9944529 -379.43066 0 952800 -379.43067 -379.43067 0.033312644 -1.4254593 -2.1815419 3.7069391 -379.43067 0 952900 -379.43067 -379.43067 3.4488521 -2.1525848 6.4856149 6.0135262 -379.43067 0 953000 -379.43067 -379.43067 -0.070338437 -0.029526421 -0.114468 -0.067020888 -379.43067 0 953100 -379.43067 -379.43067 -0.0082391611 -0.18070337 0.065860353 0.090125532 -379.43067 0 953200 -379.43067 -379.43067 0.04429249 0.0051851672 0.046699176 0.080993127 -379.43067 0 953300 -379.43067 -379.43067 -0.0068860708 -0.0064445051 -0.0068986319 -0.0073150754 -379.43067 0 953400 -379.43067 -379.43067 -9.8867661e-05 -8.4595495e-05 0.00024944356 -0.00046145104 -379.43067 0 953500 -379.43067 -379.43067 -9.9417547e-06 2.9450823e-05 -0.00012421634 6.4940253e-05 -379.43067 0 953514 -379.43067 -379.43067 -0.00038204589 -0.00051133489 -0.00022500409 -0.0004097987 -379.43067 0 Loop time of 2.77081 on 1 procs for 973 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 = -379.42442941 -379.430668074 -379.430668074 Force two-norm initial, final = 0.891633 6.12553e-07 Force max component initial, final = 0.871226 4.47138e-07 Final line search alpha, max atom move = 1 4.47138e-07 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.345 | 2.345 | 2.345 | 0.0 | 84.63 Neigh | 0.19816 | 0.19816 | 0.19816 | 0.0 | 7.15 Comm | 0.050911 | 0.050911 | 0.050911 | 0.0 | 1.84 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.0013044 | 0.0013044 | 0.0013044 | 0.0 | 0.05 Other | | 0.1751 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35883 ave 35883 max 35883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35883 Ave neighs/atom = 309.336 Neighbor list builds = 128 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953514 -379.57199 -379.57199 -303.30987 57.358448 19.550421 -986.83849 -379.57199 0 953600 -379.57803 -379.57803 -3.8360062 -6.0906979 -36.102181 30.68486 -379.57803 0 953700 -379.57806 -379.57806 2.8058826 1.958946 7.7451997 -1.2864978 -379.57806 0 953800 -379.57807 -379.57807 -0.62224938 -7.3354393 2.290435 3.1782562 -379.57807 0 953900 -379.57807 -379.57807 0.075751722 -0.095464536 -0.65490636 0.97762606 -379.57807 0 954000 -379.57807 -379.57807 -0.0024604186 0.044157218 0.041867574 -0.093406048 -379.57807 0 954100 -379.57807 -379.57807 0.0084543165 0.014666507 0.012795682 -0.0020992395 -379.57807 0 954200 -379.57807 -379.57807 0.002907807 -0.0097087686 -0.0077055952 0.026137785 -379.57807 0 954251 -379.57807 -379.57807 0.00028834915 -0.0010213475 -0.0010003663 0.0028867612 -379.57807 0 Loop time of 2.26479 on 1 procs for 737 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 = -379.571989639 -379.578072045 -379.578072045 Force two-norm initial, final = 0.89076 2.86992e-06 Force max component initial, final = 0.862997 2.52477e-06 Final line search alpha, max atom move = 1 2.52477e-06 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9473 | 1.9473 | 1.9473 | 0.0 | 85.98 Neigh | 0.088863 | 0.088863 | 0.088863 | 0.0 | 3.92 Comm | 0.03785 | 0.03785 | 0.03785 | 0.0 | 1.67 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.01 Modify | 0.0010197 | 0.0010197 | 0.0010197 | 0.0 | 0.05 Other | | 0.1896 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35919 ave 35919 max 35919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35919 Ave neighs/atom = 309.647 Neighbor list builds = 67 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954251 -379.74134 -379.74134 -229.79513 192.50788 21.268696 -903.16196 -379.74134 0 954300 -379.7464 -379.7464 -10.636733 -3.324218 -34.993948 6.4079657 -379.7464 0 954400 -379.74659 -379.74659 -0.72272631 6.4494771 -1.6628471 -6.9548089 -379.74659 0 954500 -379.74659 -379.74659 0.58322484 0.77719256 -0.1921121 1.1645941 -379.74659 0 954600 -379.74659 -379.74659 -0.15882648 -0.57961149 -0.17189632 0.27502838 -379.74659 0 954700 -379.74659 -379.74659 0.022276229 -0.02726866 0.079334005 0.014763342 -379.74659 0 954800 -379.74659 -379.74659 -0.022798197 -0.026582334 -0.0068221921 -0.034990066 -379.74659 0 954900 -379.74659 -379.74659 0.0031094528 0.0080836486 -0.001188916 0.0024336258 -379.74659 0 954953 -379.74659 -379.74659 -0.0026174779 -0.001079949 -0.0036160658 -0.0031564189 -379.74659 0 Loop time of 2.58684 on 1 procs for 702 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 = -379.741340178 -379.746592232 -379.746592232 Force two-norm initial, final = 0.838189 5.00672e-06 Force max component initial, final = 0.789458 3.16001e-06 Final line search alpha, max atom move = 1 3.16001e-06 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.231 | 2.231 | 2.231 | 0.0 | 86.25 Neigh | 0.10933 | 0.10933 | 0.10933 | 0.0 | 4.23 Comm | 0.064924 | 0.064924 | 0.064924 | 0.0 | 2.51 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.03 Other | | 0.1805 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35923 ave 35923 max 35923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35923 Ave neighs/atom = 309.681 Neighbor list builds = 110 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954953 -379.9206 -379.9206 -150.78912 341.59029 33.707638 -827.66529 -379.9206 0 955000 -379.92501 -379.92501 -1.9522067 -3.6340051 -24.215527 21.992912 -379.92501 0 955100 -379.9251 -379.9251 1.2887782 1.3051418 0.65206576 1.9091271 -379.9251 0 955200 -379.9251 -379.9251 -0.024079194 0.05120172 -0.40030076 0.27686145 -379.9251 0 955300 -379.9251 -379.9251 0.01698293 -0.0021726207 0.062585659 -0.0094642472 -379.9251 0 955400 -379.9251 -379.9251 5.2509895e-06 4.8207873e-06 4.6105578e-06 6.3216235e-06 -379.9251 0 955500 -379.9251 -379.9251 3.7882356e-08 1.3840515e-07 4.0523792e-09 -2.8810461e-08 -379.9251 0 955577 -379.9251 -379.9251 -3.5285597e-09 -4.9981265e-09 -1.7669405e-09 -3.8206122e-09 -379.9251 0 Loop time of 1.76822 on 1 procs for 624 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 = -379.920595477 -379.925100288 -379.925100288 Force two-norm initial, final = 0.814266 6.09021e-12 Force max component initial, final = 0.723246 4.36541e-12 Final line search alpha, max atom move = 1 4.36541e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5727 | 1.5727 | 1.5727 | 0.0 | 88.94 Neigh | 0.064767 | 0.064767 | 0.064767 | 0.0 | 3.66 Comm | 0.039533 | 0.039533 | 0.039533 | 0.0 | 2.24 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.04 Other | | 0.09033 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 955577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955577 -380.09851 -380.09851 -112.16883 435.15971 54.537968 -826.20418 -380.09851 0 955600 -380.10219 -380.10219 41.797062 45.963878 25.324801 54.102505 -380.10219 0 955700 -380.10256 -380.10256 12.52299 7.5934029 8.4007481 21.574819 -380.10256 0 955800 -380.10256 -380.10256 0.071783392 -2.1192453 1.7199534 0.61464208 -380.10256 0 955900 -380.10256 -380.10256 -0.075435763 -0.055629243 -0.11176189 -0.058916152 -380.10256 0 956000 -380.10256 -380.10256 0.006077833 0.0035842728 0.0097530542 0.0048961719 -380.10256 0 956100 -380.10256 -380.10256 -1.4535476e-07 1.1048561e-06 1.6580809e-06 -3.1990012e-06 -380.10256 0 956200 -380.10256 -380.10256 -3.0934022e-07 -4.8698363e-07 -3.7367897e-08 -4.0366914e-07 -380.10256 0 956300 -380.10256 -380.10256 -6.203982e-09 -9.5497782e-09 -8.1574049e-09 -9.0476293e-10 -380.10256 0 956358 -380.10256 -380.10256 1.0644043e-09 1.0404828e-09 2.2039244e-09 -5.1194367e-11 -380.10256 0 Loop time of 1.90101 on 1 procs for 781 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.098506086 -380.102563684 -380.102563684 Force two-norm initial, final = 0.844828 2.38536e-12 Force max component initial, final = 0.721837 1.92544e-12 Final line search alpha, max atom move = 1 1.92544e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.68 | 1.68 | 1.68 | 0.0 | 88.37 Neigh | 0.063318 | 0.063318 | 0.063318 | 0.0 | 3.33 Comm | 0.036191 | 0.036191 | 0.036191 | 0.0 | 1.90 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Modify | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 0.05 Other | | 0.1204 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 956358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956358 -380.2659 -380.2659 -139.00981 393.4599 90.496919 -900.98626 -380.2659 0 956400 -380.26944 -380.26944 -20.881643 -40.553614 -19.198419 -2.8928972 -380.26944 0 956500 -380.26963 -380.26963 0.35673185 -0.86079657 2.2491759 -0.31818376 -380.26963 0 956600 -380.26963 -380.26963 -1.4686423 -4.4530214 -1.7688878 1.8159822 -380.26963 0 956700 -380.26963 -380.26963 0.15529189 0.14381282 0.088359981 0.23370286 -380.26963 0 956800 -380.26963 -380.26963 -0.048486195 -0.10683833 -0.062883182 0.024262928 -380.26963 0 956900 -380.26963 -380.26963 -0.0002991241 0.0010963847 -0.0023418509 0.00034809391 -380.26963 0 956902 -380.26963 -380.26963 -0.0032237761 -0.0046548553 -0.0012886214 -0.0037278516 -380.26963 0 Loop time of 1.98262 on 1 procs for 544 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 = -380.2659038 -380.269628221 -380.269628221 Force two-norm initial, final = 0.885048 5.64323e-06 Force max component initial, final = 0.787076 4.06436e-06 Final line search alpha, max atom move = 1 4.06436e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7241 | 1.7241 | 1.7241 | 0.0 | 86.96 Neigh | 0.079046 | 0.079046 | 0.079046 | 0.0 | 3.99 Comm | 0.030287 | 0.030287 | 0.030287 | 0.0 | 1.53 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.04 Other | | 0.1483 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 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 : 956902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956902 -380.41566 -380.41566 -209.50285 176.67904 110.25977 -915.44736 -380.41566 0 957000 -380.41858 -380.41858 7.8012988 6.5004138 7.5690932 9.3343894 -380.41858 0 957100 -380.41859 -380.41859 0.26967056 -1.0337455 0.49803051 1.3447267 -380.41859 0 957200 -380.4186 -380.4186 0.23578076 0.22197458 0.31765132 0.16771639 -380.4186 0 957300 -380.4186 -380.4186 -0.044404831 -0.038161355 -0.21699402 0.12194088 -380.4186 0 957400 -380.4186 -380.4186 -0.00011997153 -0.0015626189 0.00055719231 0.00064551204 -380.4186 0 957444 -380.4186 -380.4186 -0.00073750684 -0.00095282118 -0.0001762865 -0.0010834129 -380.4186 0 Loop time of 1.44574 on 1 procs for 542 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 = -380.415661944 -380.418595309 -380.418595309 Force two-norm initial, final = 0.837788 1.28177e-06 Force max component initial, final = 0.799618 9.46625e-07 Final line search alpha, max atom move = 1 9.46625e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1347 | 1.1347 | 1.1347 | 0.0 | 78.48 Neigh | 0.1436 | 0.1436 | 0.1436 | 0.0 | 9.93 Comm | 0.070058 | 0.070058 | 0.070058 | 0.0 | 4.85 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.05 Other | | 0.09665 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957444 -380.54097 -380.54097 -266.59675 -109.96649 124.96691 -814.79066 -380.54097 0 957500 -380.54281 -380.54281 -9.4713595 -10.080934 24.116976 -42.450121 -380.54281 0 957600 -380.54293 -380.54293 3.2151104 4.6271091 2.1057224 2.9124999 -380.54293 0 957700 -380.54293 -380.54293 3.6255846 4.3130763 4.1132447 2.4504327 -380.54293 0 957800 -380.54293 -380.54293 0.10798409 0.69185122 -0.32959238 -0.038306562 -380.54293 0 957900 -380.54293 -380.54293 0.0061620811 -0.019506103 0.017310349 0.020681998 -380.54293 0 957988 -380.54293 -380.54293 0.00051672715 0.00087675874 0.00041045206 0.00026297067 -380.54293 0 Loop time of 1.90686 on 1 procs for 544 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 = -380.540969672 -380.542926799 -380.542926799 Force two-norm initial, final = 0.738933 9.48833e-07 Force max component initial, final = 0.711596 7.65546e-07 Final line search alpha, max atom move = 1 7.65546e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7025 | 1.7025 | 1.7025 | 0.0 | 89.28 Neigh | 0.06339 | 0.06339 | 0.06339 | 0.0 | 3.32 Comm | 0.0265 | 0.0265 | 0.0265 | 0.0 | 1.39 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.04 Other | | 0.1136 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36010 ave 36010 max 36010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36010 Ave neighs/atom = 310.431 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 : 957988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957988 -380.63772 -380.63772 -320.48839 -412.02098 125.14158 -674.58575 -380.63772 0 958000 -380.63855 -380.63855 18.571077 -98.462685 -29.799729 183.97564 -380.63855 0 958100 -380.63896 -380.63896 21.955925 22.40468 16.119902 27.343193 -380.63896 0 958200 -380.63899 -380.63899 3.3082635 -0.52683864 3.4473879 7.0042414 -380.63899 0 958300 -380.63899 -380.63899 -0.47522759 1.0221746 0.41265984 -2.8605172 -380.63899 0 958400 -380.63899 -380.63899 -0.32200915 -0.43712225 -0.13947835 -0.38942685 -380.63899 0 958448 -380.63899 -380.63899 0.0088249506 0.010520018 0.0034641201 0.012490713 -380.63899 0 Loop time of 2.15944 on 1 procs for 460 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 = -380.637724959 -380.638990672 -380.638990672 Force two-norm initial, final = 0.706669 1.87364e-05 Force max component initial, final = 0.589045 1.09075e-05 Final line search alpha, max atom move = 1 1.09075e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5855 | 1.5855 | 1.5855 | 0.0 | 73.42 Neigh | 0.35604 | 0.35604 | 0.35604 | 0.0 | 16.49 Comm | 0.074727 | 0.074727 | 0.074727 | 0.0 | 3.46 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.012803 | 0.012803 | 0.012803 | 0.0 | 0.59 Other | | 0.1302 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36066 ave 36066 max 36066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36066 Ave neighs/atom = 310.914 Neighbor list builds = 207 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958448 -380.70551 -380.70551 -313.21494 -606.9632 164.58313 -497.26476 -380.70551 0 958500 -380.70619 -380.70619 -1.967279 -9.7013236 0.20705643 3.5924302 -380.70619 0 958600 -380.70624 -380.70624 6.9306298 6.1402783 8.6110599 6.0405512 -380.70624 0 958700 -380.70624 -380.70624 0.77686877 3.0177033 1.4902353 -2.1773324 -380.70624 0 958800 -380.70624 -380.70624 0.26718351 -0.097056386 0.96108621 -0.062479307 -380.70624 0 958900 -380.70624 -380.70624 0.17707463 0.040480602 0.23895895 0.25178433 -380.70624 0 958999 -380.70624 -380.70624 0.053073337 0.063946534 -0.0062538602 0.10152734 -380.70624 0 Loop time of 1.27313 on 1 procs for 551 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 = -380.705513529 -380.706243305 -380.706243305 Force two-norm initial, final = 0.703636 0.000107001 Force max component initial, final = 0.529882 8.86307e-05 Final line search alpha, max atom move = 1 8.86307e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1059 | 1.1059 | 1.1059 | 0.0 | 86.86 Neigh | 0.030087 | 0.030087 | 0.030087 | 0.0 | 2.36 Comm | 0.023195 | 0.023195 | 0.023195 | 0.0 | 1.82 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.05 Other | | 0.1132 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 958999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958999 -380.7453 -380.7453 -242.85184 -667.28709 241.42972 -302.69814 -380.7453 0 959000 -380.74543 -380.74543 220.09418 22.069333 423.82054 214.39267 -380.74543 0 959100 -380.74568 -380.74568 1.66423 -1.7467433 -3.1584896 9.8979229 -380.74568 0 959200 -380.74569 -380.74569 -0.84758965 -1.0714638 -0.52980914 -0.94149603 -380.74569 0 959300 -380.74569 -380.74569 0.099337091 -0.63645 0.52128122 0.41318005 -380.74569 0 959400 -380.74569 -380.74569 -0.31256212 -0.14270448 -0.43233087 -0.36265103 -380.74569 0 959500 -380.74569 -380.74569 -0.038427571 -0.082131496 -0.029914815 -0.0032364025 -380.74569 0 959600 -380.74569 -380.74569 -0.089598296 -0.15835854 -0.059031161 -0.051405187 -380.74569 0 959700 -380.74569 -380.74569 -0.044075219 -0.027740376 -0.082307843 -0.022177439 -380.74569 0 959800 -380.74569 -380.74569 -0.0023736648 -0.0023935801 -0.0025490024 -0.002178412 -380.74569 0 959828 -380.74569 -380.74569 -0.0022791021 -0.0028256851 -0.0021603397 -0.0018512815 -380.74569 0 Loop time of 2.09952 on 1 procs for 829 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.745304492 -380.74568619 -380.74568619 Force two-norm initial, final = 0.674696 3.51041e-06 Force max component initial, final = 0.582419 2.46686e-06 Final line search alpha, max atom move = 1 2.46686e-06 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9048 | 1.9048 | 1.9048 | 0.0 | 90.73 Neigh | 0.029326 | 0.029326 | 0.029326 | 0.0 | 1.40 Comm | 0.034893 | 0.034893 | 0.034893 | 0.0 | 1.66 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.05 Other | | 0.1293 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 959828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959828 -380.75869 -380.75869 -109.10538 -563.47819 335.42841 -99.266363 -380.75869 0 959900 -380.75888 -380.75888 2.8074563 -7.865248 2.0531045 14.234512 -380.75888 0 960000 -380.75888 -380.75888 0.60734768 0.77703546 0.46805383 0.57695375 -380.75888 0 960100 -380.75888 -380.75888 -0.06717601 -0.074675108 0.058051894 -0.18490482 -380.75888 0 960200 -380.75888 -380.75888 0.024682348 -0.011553856 0.1586518 -0.073050895 -380.75888 0 960300 -380.75888 -380.75888 0.00023738383 0.00023082762 0.000432303 4.9020866e-05 -380.75888 0 960400 -380.75888 -380.75888 3.8068671e-05 6.3729097e-05 -2.0695375e-05 7.1172291e-05 -380.75888 0 960436 -380.75888 -380.75888 1.5894397e-05 2.4273595e-05 1.0956416e-05 1.245318e-05 -380.75888 0 Loop time of 1.12616 on 1 procs for 608 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 = -380.758692558 -380.758878796 -380.758878796 Force two-norm initial, final = 0.579058 2.59404e-08 Force max component initial, final = 0.491728 2.11891e-08 Final line search alpha, max atom move = 1 2.11891e-08 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0249 | 1.0249 | 1.0249 | 0.0 | 91.01 Neigh | 0.0079551 | 0.0079551 | 0.0079551 | 0.0 | 0.71 Comm | 0.022883 | 0.022883 | 0.022883 | 0.0 | 2.03 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.06 Other | | 0.06961 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 960436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960436 -380.74689 -380.74689 61.3566 -337.06801 427.86429 93.273516 -380.74689 0 960500 -380.74703 -380.74703 -0.64946342 -1.4602874 -4.509837 4.0217341 -380.74703 0 960600 -380.74703 -380.74703 -2.1441293 -2.4515619 0.24577838 -4.2266043 -380.74703 0 960700 -380.74703 -380.74703 -0.047675164 -0.14793021 -0.12887968 0.1337844 -380.74703 0 960800 -380.74703 -380.74703 -0.0021310143 -0.01102055 -0.00092333169 0.0055508389 -380.74703 0 960900 -380.74703 -380.74703 6.6154181e-06 -1.2909688e-05 2.00095e-05 1.2746442e-05 -380.74703 0 961000 -380.74703 -380.74703 -3.6387391e-06 -1.8864075e-06 -4.1618629e-06 -4.8679471e-06 -380.74703 0 961059 -380.74703 -380.74703 -3.5628615e-08 -7.0123111e-08 1.8874204e-08 -5.5636937e-08 -380.74703 0 Loop time of 1.8147 on 1 procs for 623 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 = -380.746894134 -380.747029019 -380.747029019 Force two-norm initial, final = 0.48246 8.13784e-11 Force max component initial, final = 0.373354 6.12098e-11 Final line search alpha, max atom move = 1 6.12098e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6009 | 1.6009 | 1.6009 | 0.0 | 88.22 Neigh | 0.01353 | 0.01353 | 0.01353 | 0.0 | 0.75 Comm | 0.044672 | 0.044672 | 0.044672 | 0.0 | 2.46 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.04 Other | | 0.1547 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 961059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961059 -380.71169 -380.71169 223.73718 -89.059421 495.54316 264.7278 -380.71169 0 961100 -380.71191 -380.71191 -0.25441208 -3.1779384 3.0692773 -0.65457511 -380.71191 0 961200 -380.71192 -380.71192 -0.27317756 -1.3136682 -0.96318511 1.4573207 -380.71192 0 961300 -380.71192 -380.71192 2.2579581 1.3805356 1.4432028 3.9501358 -380.71192 0 961400 -380.71192 -380.71192 0.063749072 -0.28542198 -0.1890445 0.66571369 -380.71192 0 961500 -380.71192 -380.71192 0.0036108803 -0.0061473598 0.00091265174 0.016067349 -380.71192 0 961600 -380.71192 -380.71192 8.5166597e-05 0.0001964264 0.00018390273 -0.00012482934 -380.71192 0 961700 -380.71192 -380.71192 -7.8825738e-06 1.7544635e-05 -6.2571302e-06 -3.4935227e-05 -380.71192 0 961800 -380.71192 -380.71192 3.817385e-07 1.314563e-07 5.682939e-07 4.4546531e-07 -380.71192 0 961870 -380.71192 -380.71192 1.0607253e-09 8.8894544e-11 1.2277836e-09 1.8654976e-09 -380.71192 0 Loop time of 2.31384 on 1 procs for 811 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 = -380.71169105 -380.711921801 -380.711921801 Force two-norm initial, final = 0.497717 2.30246e-12 Force max component initial, final = 0.432429 1.62804e-12 Final line search alpha, max atom move = 1 1.62804e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.051 | 2.051 | 2.051 | 0.0 | 88.64 Neigh | 0.06217 | 0.06217 | 0.06217 | 0.0 | 2.69 Comm | 0.065773 | 0.065773 | 0.065773 | 0.0 | 2.84 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0010614 | 0.0010614 | 0.0010614 | 0.0 | 0.05 Other | | 0.1337 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 961870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961870 -380.65761 -380.65761 348.53279 91.677135 518.95102 434.97021 -380.65761 0 961900 -380.65813 -380.65813 -3.1475286 -5.7166847 -1.3175347 -2.4083665 -380.65813 0 962000 -380.65816 -380.65816 3.8983538 4.8040029 -0.04653207 6.9375905 -380.65816 0 962100 -380.65817 -380.65817 -2.0460621 -2.4210578 -1.7603907 -1.9567377 -380.65817 0 962200 -380.65817 -380.65817 0.55624978 0.31241691 1.8836537 -0.52732132 -380.65817 0 962300 -380.65817 -380.65817 0.086735222 0.19495024 0.17524232 -0.10998689 -380.65817 0 962400 -380.65817 -380.65817 0.01053295 0.013300831 0.011346319 0.0069517004 -380.65817 0 962500 -380.65817 -380.65817 0.0037167332 -0.005493445 0.0010972171 0.015546428 -380.65817 0 962597 -380.65817 -380.65817 4.9596209e-05 4.1355132e-05 6.1991861e-05 4.5441632e-05 -380.65817 0 Loop time of 1.97292 on 1 procs for 727 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 = -380.657605316 -380.658166589 -380.658166589 Force two-norm initial, final = 0.600439 1.47933e-07 Force max component initial, final = 0.452925 5.41064e-08 Final line search alpha, max atom move = 1 5.41064e-08 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7464 | 1.7464 | 1.7464 | 0.0 | 88.52 Neigh | 0.061034 | 0.061034 | 0.061034 | 0.0 | 3.09 Comm | 0.048637 | 0.048637 | 0.048637 | 0.0 | 2.47 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.05 Other | | 0.1156 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 962597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962597 -380.5933 -380.5933 382.73075 87.850128 481.11298 579.22915 -380.5933 0 962600 -380.59341 -380.59341 172.75174 168.60442 105.06605 244.58476 -380.59341 0 962700 -380.59445 -380.59445 0.10971811 -6.7554207 0.24119209 6.8433829 -380.59445 0 962800 -380.59446 -380.59446 1.4339073 -0.091871899 2.5684972 1.8250967 -380.59446 0 962900 -380.59446 -380.59446 0.64555931 1.8956369 -0.53144198 0.57248303 -380.59446 0 963000 -380.59446 -380.59446 0.3303231 0.35328786 0.39898583 0.23869562 -380.59446 0 963100 -380.59446 -380.59446 0.020268236 -0.12230601 0.046766491 0.13634423 -380.59446 0 963200 -380.59446 -380.59446 0.011977796 -0.034891262 -0.0017152908 0.072539941 -380.59446 0 963300 -380.59446 -380.59446 0.0022949358 -0.026508717 0.0070668829 0.026326641 -380.59446 0 963400 -380.59446 -380.59446 0.0005150739 0.00022902415 0.0005876062 0.00072859135 -380.59446 0 963500 -380.59446 -380.59446 -1.1962687e-06 6.0273623e-08 -2.1592433e-06 -1.4898363e-06 -380.59446 0 963600 -380.59446 -380.59446 -8.6973084e-09 -4.5412108e-08 4.1991959e-08 -2.2671776e-08 -380.59446 0 963669 -380.59446 -380.59446 -4.4890614e-10 1.5132354e-09 -2.0121502e-08 1.7261548e-08 -380.59446 0 Loop time of 2.70801 on 1 procs for 1072 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 = -380.59329698 -380.594459255 -380.594459255 Force two-norm initial, final = 0.670325 2.32915e-11 Force max component initial, final = 0.505656 1.75679e-11 Final line search alpha, max atom move = 1 1.75679e-11 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.447 | 2.447 | 2.447 | 0.0 | 90.36 Neigh | 0.05151 | 0.05151 | 0.05151 | 0.0 | 1.90 Comm | 0.06411 | 0.06411 | 0.06411 | 0.0 | 2.37 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0012565 | 0.0012565 | 0.0012565 | 0.0 | 0.05 Other | | 0.1439 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36050 ave 36050 max 36050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36050 Ave neighs/atom = 310.776 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 : 963669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963669 -380.52742 -380.52742 241.48194 -225.31257 380.88228 568.87612 -380.52742 0 963700 -380.52856 -380.52856 34.137544 33.941113 43.30577 25.165748 -380.52856 0 963800 -380.52867 -380.52867 -6.9908362 -9.6692352 -7.7309743 -3.5722992 -380.52867 0 963900 -380.52867 -380.52867 1.4788094 2.9110597 1.7328974 -0.20752905 -380.52867 0 964000 -380.52867 -380.52867 0.96726201 0.81049049 1.3241381 0.76715741 -380.52867 0 964100 -380.52867 -380.52867 -0.062744639 -0.049468835 -0.054460169 -0.084304913 -380.52867 0 964185 -380.52867 -380.52867 -0.0057921763 -0.016066879 -0.0013298426 2.0192844e-05 -380.52867 0 Loop time of 1.0636 on 1 procs for 516 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 = -380.527420242 -380.528674794 -380.528674794 Force two-norm initial, final = 0.638535 1.53104e-05 Force max component initial, final = 0.496754 1.40358e-05 Final line search alpha, max atom move = 1 1.40358e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91939 | 0.91939 | 0.91939 | 0.0 | 86.44 Neigh | 0.049782 | 0.049782 | 0.049782 | 0.0 | 4.68 Comm | 0.024415 | 0.024415 | 0.024415 | 0.0 | 2.30 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.06 Other | | 0.06927 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36034 ave 36034 max 36034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36034 Ave neighs/atom = 310.638 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 : 964185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964185 -380.46476 -380.46476 77.3898 -504.21225 273.35813 463.02352 -380.46476 0 964200 -380.46551 -380.46551 -35.527868 -30.862364 5.7920686 -81.513308 -380.46551 0 964300 -380.46567 -380.46567 -4.4758678 -0.42349651 -11.746092 -1.2580153 -380.46567 0 964400 -380.46567 -380.46567 -0.59981642 -0.15812273 -0.76472626 -0.87660027 -380.46567 0 964500 -380.46567 -380.46567 0.0038457424 0.0048185106 -0.0080870372 0.014805754 -380.46567 0 964600 -380.46567 -380.46567 0.0069302993 0.012868641 0.0026442795 0.0052779776 -380.46567 0 964700 -380.46567 -380.46567 2.9675176e-05 -9.2933144e-05 8.6313817e-05 9.5644855e-05 -380.46567 0 964800 -380.46567 -380.46567 -3.8410014e-07 2.2968242e-07 -1.7403395e-06 3.5835663e-07 -380.46567 0 964900 -380.46567 -380.46567 -8.2277096e-09 -4.1443772e-09 2.842578e-09 -2.338133e-08 -380.46567 0 964943 -380.46567 -380.46567 4.3708564e-09 7.8191988e-09 4.392485e-09 9.008855e-10 -380.46567 0 Loop time of 2.31485 on 1 procs for 758 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 = -380.464756372 -380.465671204 -380.465671204 Force two-norm initial, final = 0.649309 1.30889e-11 Force max component initial, final = 0.44037 6.83213e-12 Final line search alpha, max atom move = 1 6.83213e-12 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0784 | 2.0784 | 2.0784 | 0.0 | 89.78 Neigh | 0.075207 | 0.075207 | 0.075207 | 0.0 | 3.25 Comm | 0.033152 | 0.033152 | 0.033152 | 0.0 | 1.43 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.04 Other | | 0.127 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36002 ave 36002 max 36002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36002 Ave neighs/atom = 310.362 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 : 964943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964943 -380.41288 -380.41288 21.804193 -470.53183 178.85931 357.0851 -380.41288 0 965000 -380.41343 -380.41343 3.5524833 -0.13262967 8.868899 1.9211807 -380.41343 0 965100 -380.41344 -380.41344 0.81324915 0.33812362 2.8584267 -0.75680282 -380.41344 0 965200 -380.41344 -380.41344 0.022688993 -0.099777793 -0.13874903 0.3065938 -380.41344 0 965283 -380.41344 -380.41344 -0.00070169555 -4.190922e-05 0.0038586072 -0.0059217846 -380.41344 0 Loop time of 0.684224 on 1 procs for 340 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 = -380.412879464 -380.413441639 -380.413441639 Force two-norm initial, final = 0.542627 7.48429e-06 Force max component initial, final = 0.410988 5.17145e-06 Final line search alpha, max atom move = 1 5.17145e-06 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59085 | 0.59085 | 0.59085 | 0.0 | 86.35 Neigh | 0.026994 | 0.026994 | 0.026994 | 0.0 | 3.95 Comm | 0.014932 | 0.014932 | 0.014932 | 0.0 | 2.18 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.01 Modify | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.05 Other | | 0.05102 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 965283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965283 -380.38114 -380.38114 9.1298551 -275.19111 79.729162 222.85151 -380.38114 0 965300 -380.38132 -380.38132 -5.9770306 0.21522406 -8.5285567 -9.6177593 -380.38132 0 965400 -380.38135 -380.38135 0.3181747 2.5068572 0.21708643 -1.7694195 -380.38135 0 965500 -380.38135 -380.38135 -0.0067587156 0.23971788 -0.049806035 -0.21018799 -380.38135 0 965600 -380.38135 -380.38135 -0.002932949 0.0073227718 -0.0052772214 -0.010844398 -380.38135 0 965700 -380.38135 -380.38135 3.6289783e-07 1.6117432e-06 1.4732126e-06 -1.9962623e-06 -380.38135 0 965800 -380.38135 -380.38135 -3.7552685e-08 2.9801848e-08 -1.056262e-07 -3.68337e-08 -380.38135 0 965865 -380.38135 -380.38135 1.6947789e-09 7.1982274e-10 2.3739597e-09 1.9905541e-09 -380.38135 0 Loop time of 1.64382 on 1 procs for 582 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 = -380.381144535 -380.381354938 -380.381354938 Force two-norm initial, final = 0.319035 3.47573e-12 Force max component initial, final = 0.240379 2.07361e-12 Final line search alpha, max atom move = 1 2.07361e-12 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4199 | 1.4199 | 1.4199 | 0.0 | 86.38 Neigh | 0.065311 | 0.065311 | 0.065311 | 0.0 | 3.97 Comm | 0.040241 | 0.040241 | 0.040241 | 0.0 | 2.45 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.04 Other | | 0.1175 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 965865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965865 -380.37518 -380.37518 -9.4098743 -39.305065 -28.964222 40.039664 -380.37518 0 965900 -380.3752 -380.3752 -5.016442 -9.7551488 0.46369594 -5.7578733 -380.3752 0 966000 -380.37521 -380.37521 -2.838593 -6.2945311 -0.17851747 -2.0427304 -380.37521 0 966100 -380.37521 -380.37521 -1.0568831 -0.21372927 -1.7045385 -1.2523814 -380.37521 0 966200 -380.37521 -380.37521 -0.86750996 -1.7703073 -0.0088376451 -0.82338492 -380.37521 0 966300 -380.37521 -380.37521 0.78589461 0.61048502 -0.11284825 1.8600471 -380.37521 0 966400 -380.37521 -380.37521 -0.0036959002 0.037629606 -0.052071161 0.0033538545 -380.37521 0 966500 -380.37521 -380.37521 -0.00035502057 0.00015990188 -0.00065386899 -0.0005710946 -380.37521 0 966600 -380.37521 -380.37521 -6.5437713e-06 6.7127097e-05 -7.0479328e-05 -1.6279083e-05 -380.37521 0 966700 -380.37521 -380.37521 1.6337162e-08 1.4680071e-08 4.8428636e-08 -1.4097222e-08 -380.37521 0 966765 -380.37521 -380.37521 5.0248554e-09 2.6072976e-09 4.3544227e-09 8.112846e-09 -380.37521 0 Loop time of 2.60005 on 1 procs for 900 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 = -380.375177995 -380.375208975 -380.375208975 Force two-norm initial, final = 0.0569807 8.53186e-12 Force max component initial, final = 0.0349756 7.08651e-12 Final line search alpha, max atom move = 1 7.08651e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2641 | 2.2641 | 2.2641 | 0.0 | 87.08 Neigh | 0.021282 | 0.021282 | 0.021282 | 0.0 | 0.82 Comm | 0.10641 | 0.10641 | 0.10641 | 0.0 | 4.09 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.017118 | 0.017118 | 0.017118 | 0.0 | 0.66 Other | | 0.1909 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 966765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966765 -380.39499 -380.39499 -45.017252 187.03794 -141.17812 -180.91158 -380.39499 0 966800 -380.39518 -380.39518 2.064394 -6.5105053 -2.9770862 15.680774 -380.39518 0 966900 -380.39519 -380.39519 -0.67566434 0.3838819 4.5305073 -6.9413823 -380.39519 0 967000 -380.3952 -380.3952 -1.1231182 -1.5506185 -1.9257843 0.1070481 -380.3952 0 967100 -380.3952 -380.3952 0.18579283 0.49872508 0.46832338 -0.40966996 -380.3952 0 967200 -380.3952 -380.3952 -0.086701072 -0.024641021 -0.096336376 -0.13912582 -380.3952 0 967300 -380.3952 -380.3952 -0.0062221266 -0.011317892 0.0017731183 -0.009121606 -380.3952 0 967394 -380.3952 -380.3952 -0.00030124385 -0.00040086934 -0.00019827778 -0.00030458442 -380.3952 0 Loop time of 1.33286 on 1 procs for 629 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 = -380.394985656 -380.395195944 -380.395195944 Force two-norm initial, final = 0.262001 5.63145e-07 Force max component initial, final = 0.163381 3.50105e-07 Final line search alpha, max atom move = 1 3.50105e-07 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1916 | 1.1916 | 1.1916 | 0.0 | 89.40 Neigh | 0.022758 | 0.022758 | 0.022758 | 0.0 | 1.71 Comm | 0.026371 | 0.026371 | 0.026371 | 0.0 | 1.98 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.05 Other | | 0.09124 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 967394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967394 -380.4356 -380.4356 -100.73159 350.08225 -249.95568 -402.32135 -380.4356 0 967400 -380.43604 -380.43604 122.82775 150.92288 -29.561981 247.12235 -380.43604 0 967500 -380.4363 -380.4363 0.87832801 7.7354249 -2.7079756 -2.3924652 -380.4363 0 967600 -380.4363 -380.4363 -0.74185684 -0.47967292 -0.48417345 -1.2617241 -380.4363 0 967700 -380.4363 -380.4363 -0.57428214 -0.67503938 -0.75613309 -0.29167394 -380.4363 0 967800 -380.4363 -380.4363 -0.039865942 -0.038625806 -0.060891516 -0.020080503 -380.4363 0 967900 -380.4363 -380.4363 -0.011098022 -0.02520596 -0.0047753023 -0.0033128034 -380.4363 0 968000 -380.4363 -380.4363 -9.1668618e-05 -5.6980409e-05 -0.00024494867 2.6923227e-05 -380.4363 0 968100 -380.4363 -380.4363 -4.5054336e-06 -4.5365955e-06 -4.4161591e-06 -4.5635462e-06 -380.4363 0 968147 -380.4363 -380.4363 -2.3971919e-08 9.860612e-08 9.3633703e-08 -2.6415558e-07 -380.4363 0 Loop time of 2.06365 on 1 procs for 753 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 = -380.43560265 -380.436299061 -380.436299061 Force two-norm initial, final = 0.519856 4.40388e-10 Force max component initial, final = 0.351416 2.30762e-10 Final line search alpha, max atom move = 1 2.30762e-10 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.782 | 1.782 | 1.782 | 0.0 | 86.35 Neigh | 0.08631 | 0.08631 | 0.08631 | 0.0 | 4.18 Comm | 0.077067 | 0.077067 | 0.077067 | 0.0 | 3.73 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.04 Other | | 0.1172 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 968147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968147 -380.48985 -380.48985 -218.44767 304.40418 -360.47279 -599.2744 -380.48985 0 968200 -380.49109 -380.49109 53.77215 31.31123 58.109525 71.895696 -380.49109 0 968300 -380.49114 -380.49114 -3.8530763 -2.118853 -3.1304649 -6.3099109 -380.49114 0 968400 -380.49114 -380.49114 1.1789296 2.1409844 0.11921187 1.2765927 -380.49114 0 968500 -380.49114 -380.49114 1.4464912 1.7247934 2.9687897 -0.35410949 -380.49114 0 968600 -380.49114 -380.49114 -0.074270791 -0.042523066 -0.077105021 -0.10318428 -380.49114 0 968700 -380.49114 -380.49114 -0.0023897224 -0.011388419 0.0019303179 0.0022889336 -380.49114 0 968800 -380.49114 -380.49114 -0.0077059009 -0.012994759 0.0069549997 -0.017077943 -380.49114 0 968900 -380.49114 -380.49114 -8.1905955e-05 -0.00035495001 -0.00048309048 0.00059232262 -380.49114 0 969000 -380.49114 -380.49114 -1.9342317e-08 7.4131271e-09 -9.8363428e-08 3.292335e-08 -380.49114 0 969100 -380.49114 -380.49114 1.0977106e-08 3.8071473e-08 4.0470382e-09 -9.1871914e-09 -380.49114 0 969200 -380.49114 -380.49114 -1.2393563e-09 -1.7219126e-09 -7.9546796e-10 -1.2006883e-09 -380.49114 0 969205 -380.49114 -380.49114 -1.2398707e-09 -6.1388985e-09 -1.8912818e-09 4.3105682e-09 -380.49114 0 Loop time of 2.96631 on 1 procs for 1058 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 = -380.48984801 -380.491143192 -380.491143192 Force two-norm initial, final = 0.674516 6.81985e-12 Force max component initial, final = 0.523397 5.35932e-12 Final line search alpha, max atom move = 1 5.35932e-12 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6165 | 2.6165 | 2.6165 | 0.0 | 88.21 Neigh | 0.08341 | 0.08341 | 0.08341 | 0.0 | 2.81 Comm | 0.060534 | 0.060534 | 0.060534 | 0.0 | 2.04 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.01 Modify | 0.0011351 | 0.0011351 | 0.0011351 | 0.0 | 0.04 Other | | 0.2044 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 969205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969205 -380.55229 -380.55229 -393.93232 26.585296 -480.89169 -727.49055 -380.55229 0 969300 -380.55395 -380.55395 -16.85177 -22.30087 -17.026789 -11.227649 -380.55395 0 969400 -380.55396 -380.55396 2.0466741 1.6975186 3.9565658 0.48593781 -380.55396 0 969500 -380.55396 -380.55396 0.35560768 -0.97178899 0.68984547 1.3487666 -380.55396 0 969600 -380.55396 -380.55396 0.10071497 0.088230649 0.14206011 0.071854143 -380.55396 0 969637 -380.55396 -380.55396 0.089243927 0.086336829 0.084715776 0.096679177 -380.55396 0 Loop time of 1.57937 on 1 procs for 432 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 = -380.552292889 -380.553956035 -380.553956035 Force two-norm initial, final = 0.772618 0.00013548 Force max component initial, final = 0.635267 8.4423e-05 Final line search alpha, max atom move = 1 8.4423e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3766 | 1.3766 | 1.3766 | 0.0 | 87.16 Neigh | 0.062896 | 0.062896 | 0.062896 | 0.0 | 3.98 Comm | 0.019959 | 0.019959 | 0.019959 | 0.0 | 1.26 Output | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.02 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.03 Other | | 0.119 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 969637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969637 -380.61586 -380.61586 -426.4836 -69.746074 -568.20076 -641.50398 -380.61586 0 969700 -380.61694 -380.61694 4.6143684 -5.6323776 4.0192776 15.456205 -380.61694 0 969800 -380.61697 -380.61697 0.92073913 0.79295262 1.1672453 0.80201951 -380.61697 0 969900 -380.61697 -380.61697 -0.12989394 -0.65003232 -0.25028882 0.5106393 -380.61697 0 970000 -380.61697 -380.61697 -0.19338023 -0.14898139 -0.20601675 -0.22514253 -380.61697 0 970100 -380.61697 -380.61697 -0.019331348 -0.015417101 0.011043076 -0.053620018 -380.61697 0 970154 -380.61697 -380.61697 0.00055712558 0.0010857528 0.00055887514 2.6748814e-05 -380.61697 0 Loop time of 1.7934 on 1 procs for 517 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.615863905 -380.616966934 -380.616966934 Force two-norm initial, final = 0.758106 1.83883e-06 Force max component initial, final = 0.560026 9.47476e-07 Final line search alpha, max atom move = 1 9.47476e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.576 | 1.576 | 1.576 | 0.0 | 87.88 Neigh | 0.096203 | 0.096203 | 0.096203 | 0.0 | 5.36 Comm | 0.025321 | 0.025321 | 0.025321 | 0.0 | 1.41 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.03 Other | | 0.09515 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 Neighbor list builds = 90 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970154 -380.66696 -380.66696 -301.1311 102.17644 -588.2428 -417.32693 -380.66696 0 970200 -380.66739 -380.66739 0.67238767 -1.3266417 7.7906968 -4.4468921 -380.66739 0 970300 -380.6674 -380.6674 1.9679491 3.3866261 0.80085311 1.7163682 -380.6674 0 970400 -380.66741 -380.66741 -0.038632258 -0.045602013 -0.044284066 -0.026010695 -380.66741 0 970500 -380.66741 -380.66741 0.00016845817 -0.00058146301 0.00046005394 0.00062678359 -380.66741 0 970600 -380.66741 -380.66741 1.2477289e-08 -1.6515062e-07 -2.8798515e-07 4.9056764e-07 -380.66741 0 970602 -380.66741 -380.66741 1.5443785e-06 1.5899496e-06 1.4447064e-06 1.5984796e-06 -380.66741 0 Loop time of 1.34761 on 1 procs for 448 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 = -380.666956754 -380.667405456 -380.667405456 Force two-norm initial, final = 0.638543 2.89028e-09 Force max component initial, final = 0.51339 1.39496e-09 Final line search alpha, max atom move = 1 1.39496e-09 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2154 | 1.2154 | 1.2154 | 0.0 | 90.19 Neigh | 0.030768 | 0.030768 | 0.030768 | 0.0 | 2.28 Comm | 0.01999 | 0.01999 | 0.01999 | 0.0 | 1.48 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.04 Other | | 0.08082 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 970602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970602 -380.69482 -380.69482 -136.73556 339.0981 -553.38693 -195.91785 -380.69482 0 970700 -380.69504 -380.69504 11.96925 0.59457619 16.058398 19.254775 -380.69504 0 970800 -380.69504 -380.69504 -0.12402795 -1.6637817 2.441216 -1.1495181 -380.69504 0 970900 -380.69504 -380.69504 0.058799866 -0.11738572 -0.5131733 0.80695863 -380.69504 0 971000 -380.69504 -380.69504 0.0052829658 0.0026354766 0.0010514351 0.012161986 -380.69504 0 971100 -380.69504 -380.69504 5.6765137e-06 5.9933226e-05 8.7430101e-05 -0.00013033379 -380.69504 0 971200 -380.69504 -380.69504 4.8158228e-08 4.2189347e-08 7.9288917e-09 9.4356446e-08 -380.69504 0 971300 -380.69504 -380.69504 -2.184304e-10 -3.1595028e-09 -5.8999757e-09 8.4041873e-09 -380.69504 0 971313 -380.69504 -380.69504 -3.6200382e-09 -1.0164225e-09 -6.1195412e-09 -3.7241509e-09 -380.69504 0 Loop time of 1.46461 on 1 procs for 711 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 = -380.694819714 -380.695044184 -380.695044184 Force two-norm initial, final = 0.592184 6.62593e-12 Force max component initial, final = 0.48288 5.34135e-12 Final line search alpha, max atom move = 1 5.34135e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.325 | 1.325 | 1.325 | 0.0 | 90.47 Neigh | 0.026298 | 0.026298 | 0.026298 | 0.0 | 1.80 Comm | 0.029002 | 0.029002 | 0.029002 | 0.0 | 1.98 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.06 Other | | 0.0833 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 971313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971313 -380.69458 -380.69458 34.139802 560.28657 -480.12098 22.253813 -380.69458 0 971400 -380.69478 -380.69478 -3.4040679 -4.5089039 0.4658139 -6.1691137 -380.69478 0 971500 -380.69478 -380.69478 0.14803586 0.087650515 -0.57252833 0.92898539 -380.69478 0 971600 -380.69478 -380.69478 0.013108357 0.23646759 -0.12203449 -0.075108034 -380.69478 0 971700 -380.69478 -380.69478 -0.00047649799 -0.0051961555 -0.0019207897 0.0056874512 -380.69478 0 971800 -380.69478 -380.69478 0.00076473066 0.00034700963 0.0037754729 -0.0018282905 -380.69478 0 971806 -380.69478 -380.69478 0.021273485 0.013994892 0.028881394 0.02094417 -380.69478 0 Loop time of 1.88343 on 1 procs for 493 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 = -380.694578087 -380.69478491 -380.69478491 Force two-norm initial, final = 0.644231 3.36108e-05 Force max component initial, final = 0.488858 2.52098e-05 Final line search alpha, max atom move = 1 2.52098e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6669 | 1.6669 | 1.6669 | 0.0 | 88.50 Neigh | 0.02515 | 0.02515 | 0.02515 | 0.0 | 1.34 Comm | 0.068473 | 0.068473 | 0.068473 | 0.0 | 3.64 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.04 Other | | 0.1221 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971806 -380.66451 -380.66451 179.21517 694.08547 -389.94518 233.50523 -380.66451 0 971900 -380.66483 -380.66483 0.029105902 0.49977949 -0.19531913 -0.21714266 -380.66483 0 972000 -380.66483 -380.66483 -0.32137898 -1.0845322 -0.25548969 0.37588499 -380.66483 0 972100 -380.66483 -380.66483 -0.0025900552 -0.027211518 0.028241566 -0.0088002131 -380.66483 0 972133 -380.66483 -380.66483 0.0014627339 0.0015125376 0.0015097892 0.001365875 -380.66483 0 Loop time of 0.953158 on 1 procs for 327 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 = -380.664506233 -380.664829444 -380.664829444 Force two-norm initial, final = 0.72462 2.65645e-06 Force max component initial, final = 0.605613 1.3193e-06 Final line search alpha, max atom move = 1 1.3193e-06 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76423 | 0.76423 | 0.76423 | 0.0 | 80.18 Neigh | 0.086596 | 0.086596 | 0.086596 | 0.0 | 9.09 Comm | 0.026378 | 0.026378 | 0.026378 | 0.0 | 2.77 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.04 Other | | 0.07552 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972133 -380.60445 -380.60445 261.64132 681.67986 -304.05439 407.29848 -380.60445 0 972200 -380.60497 -380.60497 -15.500069 -13.42183 -20.8074 -12.270978 -380.60497 0 972300 -380.60498 -380.60498 2.4559164 4.5085756 4.1567094 -1.2975359 -380.60498 0 972400 -380.60498 -380.60498 -0.69554135 0.79163518 -1.4412032 -1.437056 -380.60498 0 972500 -380.60498 -380.60498 -0.047625012 0.091859873 -0.19095782 -0.043777093 -380.60498 0 972600 -380.60498 -380.60498 0.00071459387 0.0016585532 0.00074447795 -0.00025924954 -380.60498 0 972700 -380.60498 -380.60498 3.1609314e-06 2.5687893e-05 -3.2312883e-05 1.6107784e-05 -380.60498 0 972800 -380.60498 -380.60498 1.4213205e-05 8.3452586e-06 1.7934288e-05 1.6360069e-05 -380.60498 0 972900 -380.60498 -380.60498 1.9325722e-10 -7.0918397e-09 6.1691808e-08 -5.4020197e-08 -380.60498 0 972908 -380.60498 -380.60498 -9.4987534e-08 -2.8367033e-08 1.4845382e-07 -4.0504939e-07 -380.60498 0 Loop time of 2.17043 on 1 procs for 775 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 = -380.604451274 -380.604983755 -380.604983755 Force two-norm initial, final = 0.744183 3.79811e-10 Force max component initial, final = 0.594857 3.53478e-10 Final line search alpha, max atom move = 1 3.53478e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8696 | 1.8696 | 1.8696 | 0.0 | 86.14 Neigh | 0.042942 | 0.042942 | 0.042942 | 0.0 | 1.98 Comm | 0.064715 | 0.064715 | 0.064715 | 0.0 | 2.98 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.04 Other | | 0.1921 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 972908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972908 -380.51542 -380.51542 274.43206 534.78605 -239.29629 527.80642 -380.51542 0 973000 -380.51624 -380.51624 1.8182518 0.13857358 1.4449935 3.8711881 -380.51624 0 973100 -380.51624 -380.51624 -0.36012805 -0.099732986 -0.46497753 -0.51567362 -380.51624 0 973200 -380.51624 -380.51624 -5.4736634e-05 0.0038047116 -0.00035356495 -0.0036153566 -380.51624 0 973212 -380.51624 -380.51624 -0.0014517276 0.0057979322 -0.0023726421 -0.007780473 -380.51624 0 Loop time of 0.863044 on 1 procs for 304 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 = -380.515421464 -380.51624302 -380.51624302 Force two-norm initial, final = 0.693166 1.06764e-05 Force max component initial, final = 0.466754 6.79065e-06 Final line search alpha, max atom move = 1 6.79065e-06 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75169 | 0.75169 | 0.75169 | 0.0 | 87.10 Neigh | 0.026122 | 0.026122 | 0.026122 | 0.0 | 3.03 Comm | 0.014031 | 0.014031 | 0.014031 | 0.0 | 1.63 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.04 Other | | 0.07078 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 973212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973212 -380.39959 -380.39959 214.9755 265.5702 -216.38235 595.73865 -380.39959 0 973300 -380.40077 -380.40077 0.20595032 -0.070092462 -0.9502086 1.638152 -380.40077 0 973400 -380.40077 -380.40077 0.047250975 -0.51059039 0.72372194 -0.071378624 -380.40077 0 973500 -380.40077 -380.40077 -0.0030550466 -0.018115292 -0.011051338 0.02000149 -380.40077 0 973600 -380.40077 -380.40077 -0.0021133277 -0.0028805385 -0.0027787776 -0.00068066695 -380.40077 0 973613 -380.40077 -380.40077 0.00027797678 0.0010149403 0.00088136385 -0.0010623738 -380.40077 0 Loop time of 1.16512 on 1 procs for 401 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 = -380.399592739 -380.400773115 -380.400773115 Force two-norm initial, final = 0.609116 1.51183e-06 Force max component initial, final = 0.520053 9.27301e-07 Final line search alpha, max atom move = 1 9.27301e-07 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98917 | 0.98917 | 0.98917 | 0.0 | 84.90 Neigh | 0.050506 | 0.050506 | 0.050506 | 0.0 | 4.33 Comm | 0.046665 | 0.046665 | 0.046665 | 0.0 | 4.01 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.04 Other | | 0.07821 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5914 ave 5914 max 5914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 973613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973613 -380.26011 -380.26011 124.46825 -55.002408 -203.96237 632.36952 -380.26011 0 973700 -380.26178 -380.26178 45.147227 36.224634 49.425153 49.791892 -380.26178 0 973800 -380.2618 -380.2618 -3.8031216 -6.5576286 -1.8905129 -2.9612233 -380.2618 0 973900 -380.2618 -380.2618 2.7344371 2.4569111 3.578373 2.1680272 -380.2618 0 974000 -380.2618 -380.2618 -0.22000323 -0.15011971 -0.33566228 -0.17422772 -380.2618 0 974100 -380.2618 -380.2618 0.1763561 0.32900008 0.083805535 0.11626268 -380.2618 0 974200 -380.2618 -380.2618 -0.07789727 -0.04894814 0.01981629 -0.20455996 -380.2618 0 974214 -380.2618 -380.2618 0.023637422 -0.02560667 -0.054504037 0.15102297 -380.2618 0 Loop time of 1.44344 on 1 procs for 601 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 = -380.260105792 -380.261800375 -380.261800375 Force two-norm initial, final = 0.596228 0.000179867 Force max component initial, final = 0.552123 0.000131829 Final line search alpha, max atom move = 1 0.000131829 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2049 | 1.2049 | 1.2049 | 0.0 | 83.47 Neigh | 0.077456 | 0.077456 | 0.077456 | 0.0 | 5.37 Comm | 0.044709 | 0.044709 | 0.044709 | 0.0 | 3.10 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.05 Other | | 0.1156 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 101 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974214 -380.10249 -380.10249 58.533251 -320.44867 -173.59463 669.64305 -380.10249 0 974300 -380.10507 -380.10507 10.336688 19.21748 2.3180843 9.4744997 -380.10507 0 974400 -380.10512 -380.10512 -0.97073442 -3.6208393 -1.270449 1.979085 -380.10512 0 974500 -380.10512 -380.10512 -0.018534166 -0.01469797 -0.014485405 -0.026419122 -380.10512 0 974600 -380.10512 -380.10512 0.0023729193 0.0017978788 0.0027093857 0.0026114933 -380.10512 0 974700 -380.10512 -380.10512 7.4398103e-05 8.0142973e-05 7.1618765e-05 7.1432571e-05 -380.10512 0 974800 -380.10512 -380.10512 1.3028854e-06 9.0279904e-06 9.0268874e-06 -1.4146222e-05 -380.10512 0 974900 -380.10512 -380.10512 -2.3616745e-07 -1.0815068e-07 -3.6818222e-07 -2.3216945e-07 -380.10512 0 974995 -380.10512 -380.10512 4.5879355e-09 3.0933753e-08 -4.0928896e-09 -1.3077057e-08 -380.10512 0 Loop time of 2.36228 on 1 procs for 781 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 = -380.102485644 -380.105117453 -380.105117453 Force two-norm initial, final = 0.684651 2.9959e-11 Force max component initial, final = 0.584749 2.70239e-11 Final line search alpha, max atom move = 1 2.70239e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0805 | 2.0805 | 2.0805 | 0.0 | 88.07 Neigh | 0.096613 | 0.096613 | 0.096613 | 0.0 | 4.09 Comm | 0.053493 | 0.053493 | 0.053493 | 0.0 | 2.26 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.04 Other | | 0.1306 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974995 -379.93491 -379.93491 40.233445 -451.45569 -122.17335 694.32938 -379.93491 0 975000 -379.93729 -379.93729 -48.462152 123.56018 -351.83933 82.892691 -379.93729 0 975100 -379.93869 -379.93869 -1.2406003 -0.87225369 4.7989222 -7.6484694 -379.93869 0 975200 -379.9387 -379.9387 -0.29170948 -6.2361422 2.976052 2.3849618 -379.9387 0 975300 -379.93871 -379.93871 -0.81052288 -1.4140776 -0.46971532 -0.54777569 -379.93871 0 975400 -379.93871 -379.93871 -0.041954727 -0.39583141 0.23801041 0.031956824 -379.93871 0 975500 -379.93871 -379.93871 0.0029037206 0.028602483 0.018848836 -0.038740157 -379.93871 0 975600 -379.93871 -379.93871 1.2761705e-05 6.5876719e-05 -0.00030285384 0.00027526224 -379.93871 0 975700 -379.93871 -379.93871 2.2879183e-07 1.9918202e-07 2.4029053e-07 2.4690296e-07 -379.93871 0 975769 -379.93871 -379.93871 -1.2685499e-09 -2.3485967e-09 8.5736226e-10 -2.3144152e-09 -379.93871 0 Loop time of 2.01139 on 1 procs for 774 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 = -379.934908218 -379.938705834 -379.938705834 Force two-norm initial, final = 0.755489 2.34203e-11 Force max component initial, final = 0.606395 5.86162e-12 Final line search alpha, max atom move = 1 5.86162e-12 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.697 | 1.697 | 1.697 | 0.0 | 84.37 Neigh | 0.11062 | 0.11062 | 0.11062 | 0.0 | 5.50 Comm | 0.051034 | 0.051034 | 0.051034 | 0.0 | 2.54 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.05 Other | | 0.1516 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 Neighbor list builds = 111 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975769 -379.76742 -379.76742 71.20021 -414.94389 -60.759438 689.30396 -379.76742 0 975800 -379.77179 -379.77179 -24.252672 -10.325278 9.7767846 -72.209522 -379.77179 0 975900 -379.7721 -379.7721 3.5551281 3.0034129 5.512413 2.1495585 -379.7721 0 976000 -379.7721 -379.7721 1.304617 -0.76057502 2.5416787 2.1327475 -379.7721 0 976100 -379.7721 -379.7721 -0.27484507 -1.0211579 -2.4604453 2.657068 -379.7721 0 976200 -379.7721 -379.7721 -0.056962785 -0.030671956 -0.08882466 -0.051391739 -379.7721 0 976300 -379.7721 -379.7721 -0.004904325 -0.010323899 0.0035763633 -0.0079654399 -379.7721 0 976400 -379.7721 -379.7721 -0.00043292052 -0.0007498653 -0.00015376665 -0.00039512962 -379.7721 0 976500 -379.7721 -379.7721 -5.6653935e-08 -9.5040692e-06 -1.0697749e-05 2.0031856e-05 -379.7721 0 976541 -379.7721 -379.7721 -5.2908903e-08 -8.6665116e-08 -1.8357339e-09 -7.0225858e-08 -379.7721 0 Loop time of 2.08608 on 1 procs for 772 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -379.767419029 -379.77210177 -379.77210177 Force two-norm initial, final = 0.735394 3.63042e-10 Force max component initial, final = 0.602132 7.57556e-11 Final line search alpha, max atom move = 0.5 3.78778e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8106 | 1.8106 | 1.8106 | 0.0 | 86.79 Neigh | 0.054717 | 0.054717 | 0.054717 | 0.0 | 2.62 Comm | 0.077418 | 0.077418 | 0.077418 | 0.0 | 3.71 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.05 Other | | 0.1422 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35907 ave 35907 max 35907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35907 Ave neighs/atom = 309.543 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976541 -379.79782 -379.79782 -50.228654 -40.054058 28.77269 -139.40459 -379.79782 0 976600 -379.79795 -379.79795 2.5776447 3.2959009 0.71405666 3.7229765 -379.79795 0 976700 -379.79795 -379.79795 -0.026229327 0.16229849 -0.29390374 0.052917266 -379.79795 0 976800 -379.79795 -379.79795 -0.0039260804 -0.031509942 0.00016178466 0.019569916 -379.79795 0 976900 -379.79795 -379.79795 0.0025592797 0.001389015 0.00094341902 0.0053454049 -379.79795 0 977000 -379.79795 -379.79795 -9.961546e-08 2.0005763e-06 2.6917305e-06 -4.9911532e-06 -379.79795 0 977085 -379.79795 -379.79795 4.0676587e-09 8.5197492e-09 1.0733951e-09 2.6098319e-09 -379.79795 0 Loop time of 1.32812 on 1 procs for 544 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 = -379.797823881 -379.797952418 -379.797952418 Force two-norm initial, final = 0.133207 9.28264e-12 Force max component initial, final = 0.121812 7.44404e-12 Final line search alpha, max atom move = 1 7.44404e-12 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1477 | 1.1477 | 1.1477 | 0.0 | 86.42 Neigh | 0.04496 | 0.04496 | 0.04496 | 0.0 | 3.39 Comm | 0.040931 | 0.040931 | 0.040931 | 0.0 | 3.08 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.05 Other | | 0.0937 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977085 -379.63756 -379.63756 74.860637 -343.57524 -64.046942 632.2041 -379.63756 0 977100 -379.64133 -379.64133 -88.148404 -58.604646 -120.26484 -85.575729 -379.64133 0 977200 -379.64184 -379.64184 -36.228441 -34.804357 -49.347925 -24.533039 -379.64184 0 977300 -379.64188 -379.64188 5.6615522 7.8556401 2.7941778 6.3348388 -379.64188 0 977400 -379.64188 -379.64188 -0.97582595 -1.080682 -1.2208201 -0.62597576 -379.64188 0 977500 -379.64188 -379.64188 -0.024510022 -0.016276407 -0.018579779 -0.038673879 -379.64188 0 977600 -379.64188 -379.64188 0.0025558878 0.0072646512 0.008883783 -0.0084807707 -379.64188 0 977700 -379.64188 -379.64188 -2.6527991e-05 -0.00014495276 -9.4791238e-05 0.00016016003 -379.64188 0 977800 -379.64188 -379.64188 -2.6846624e-08 -1.5282747e-06 1.0062734e-06 4.4146143e-07 -379.64188 0 977900 -379.64188 -379.64188 -1.0598131e-08 -1.2412208e-08 -8.4312692e-09 -1.0950916e-08 -379.64188 0 977947 -379.64188 -379.64188 1.0857246e-08 2.3349102e-08 4.0060806e-09 5.2165556e-09 -379.64188 0 Loop time of 2.34649 on 1 procs for 862 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 = -379.637564338 -379.641881053 -379.641881053 Force two-norm initial, final = 0.663048 2.1384e-11 Force max component initial, final = 0.55238 2.04131e-11 Final line search alpha, max atom move = 1 2.04131e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9741 | 1.9741 | 1.9741 | 0.0 | 84.13 Neigh | 0.10724 | 0.10724 | 0.10724 | 0.0 | 4.57 Comm | 0.065677 | 0.065677 | 0.065677 | 0.0 | 2.80 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.00099587 | 0.00099587 | 0.00099587 | 0.0 | 0.04 Other | | 0.1982 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35899 ave 35899 max 35899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35899 Ave neighs/atom = 309.474 Neighbor list builds = 140 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977947 -379.49548 -379.49548 124.83344 -231.35906 -16.039716 621.89911 -379.49548 0 978000 -379.49986 -379.49986 -7.4385875 -7.0307433 -6.8068412 -8.4781779 -379.49986 0 978100 -379.49998 -379.49998 -4.192794 -2.2277817 -9.0185221 -1.3320781 -379.49998 0 978200 -379.49998 -379.49998 -2.5878966 -4.2796846 -4.3461858 0.86218066 -379.49998 0 978300 -379.49998 -379.49998 1.245445 8.6025339 3.2765734 -8.1427723 -379.49998 0 978400 -379.49998 -379.49998 0.073388314 -0.18718226 0.15128457 0.25606264 -379.49998 0 978500 -379.49998 -379.49998 -0.0010412971 -0.043902115 0.049621547 -0.0088433233 -379.49998 0 978600 -379.49998 -379.49998 -0.0012800358 -0.019135893 0.019110954 -0.0038151681 -379.49998 0 978700 -379.49998 -379.49998 -0.00092444194 -0.00036365831 -0.0014657815 -0.00094388602 -379.49998 0 978800 -379.49998 -379.49998 4.0711652e-08 2.2287936e-07 -9.1585404e-08 -9.158994e-09 -379.49998 0 978900 -379.49998 -379.49998 9.5695038e-10 4.6902797e-09 -1.0995792e-09 -7.1984935e-10 -379.49998 0 978906 -379.49998 -379.49998 -2.9933126e-09 -8.2524699e-09 3.9039871e-09 -4.631455e-09 -379.49998 0 Loop time of 2.90182 on 1 procs for 959 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 = -379.495479459 -379.499979387 -379.499979387 Force two-norm initial, final = 0.613288 9.59981e-12 Force max component initial, final = 0.543543 7.21713e-12 Final line search alpha, max atom move = 1 7.21713e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5466 | 2.5466 | 2.5466 | 0.0 | 87.76 Neigh | 0.09598 | 0.09598 | 0.09598 | 0.0 | 3.31 Comm | 0.067678 | 0.067678 | 0.067678 | 0.0 | 2.33 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.01 Modify | 0.0011134 | 0.0011134 | 0.0011134 | 0.0 | 0.04 Other | | 0.1902 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 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 : 978906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978906 -379.37512 -379.37512 162.28662 -148.19225 9.8474418 625.20468 -379.37512 0 979000 -379.3795 -379.3795 -8.9959005 -17.244672 2.4896242 -12.232654 -379.3795 0 979100 -379.37953 -379.37953 -5.2231481 -2.2098833 -0.29867555 -13.160886 -379.37953 0 979200 -379.37953 -379.37953 -0.80918479 -0.38314 2.6152316 -4.659646 -379.37953 0 979300 -379.37953 -379.37953 0.097331084 0.53585504 0.46926154 -0.71312333 -379.37953 0 979400 -379.37953 -379.37953 0.43794462 0.64045939 0.58969278 0.083681696 -379.37953 0 979500 -379.37953 -379.37953 -0.27164424 -0.3765737 -0.48191136 0.043552341 -379.37953 0 979600 -379.37953 -379.37953 -0.057673565 0.027936962 -0.00098756306 -0.19997009 -379.37953 0 979700 -379.37953 -379.37953 0.0078436813 0.0093434276 -0.0012700867 0.015457703 -379.37953 0 979800 -379.37953 -379.37953 -0.0018845712 -0.0078803683 0.00025503725 0.0019716173 -379.37953 0 979900 -379.37953 -379.37953 -0.00025799219 -0.00036949973 -0.00018554691 -0.00021892994 -379.37953 0 980000 -379.37953 -379.37953 -9.1512814e-08 -1.1053333e-07 -2.4289467e-07 7.8889563e-08 -379.37953 0 980060 -379.37953 -379.37953 -2.2351222e-08 -1.302509e-08 4.5202127e-09 -5.854879e-08 -379.37953 0 Loop time of 2.39189 on 1 procs for 1154 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 = -379.375124412 -379.379534573 -379.379534573 Force two-norm initial, final = 0.590703 1.98467e-10 Force max component initial, final = 0.546651 5.11898e-11 Final line search alpha, max atom move = 1 5.11898e-11 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0925 | 2.0925 | 2.0925 | 0.0 | 87.48 Neigh | 0.086887 | 0.086887 | 0.086887 | 0.0 | 3.63 Comm | 0.054428 | 0.054428 | 0.054428 | 0.0 | 2.28 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.01 Modify | 0.0013955 | 0.0013955 | 0.0013955 | 0.0 | 0.06 Other | | 0.1564 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 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 : 980060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980060 -379.28162 -379.28162 160.78778 -145.8516 9.6780128 618.53692 -379.28162 0 980100 -379.28505 -379.28505 59.93302 239.16921 -48.952973 -10.417174 -379.28505 0 980200 -379.28539 -379.28539 -4.8469906 -4.0999113 -2.0811338 -8.3599268 -379.28539 0 980300 -379.2854 -379.2854 1.1074475 0.65837931 -2.1626417 4.8266048 -379.2854 0 980400 -379.2854 -379.2854 0.45377037 1.101842 0.36752143 -0.10805229 -379.2854 0 980500 -379.2854 -379.2854 -0.024588878 -0.021866035 -0.027647986 -0.024252614 -379.2854 0 980600 -379.2854 -379.2854 0.0012676666 0.00099854681 0.00085228657 0.0019521664 -379.2854 0 980661 -379.2854 -379.2854 -1.3472207e-05 -9.2792664e-06 -3.9837669e-05 8.7003127e-06 -379.2854 0 Loop time of 1.41041 on 1 procs for 601 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 = -379.281618167 -379.285403247 -379.285403247 Force two-norm initial, final = 0.576296 2.2529e-07 Force max component initial, final = 0.541083 5.11601e-08 Final line search alpha, max atom move = 1 5.11601e-08 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1725 | 1.1725 | 1.1725 | 0.0 | 83.14 Neigh | 0.077379 | 0.077379 | 0.077379 | 0.0 | 5.49 Comm | 0.039836 | 0.039836 | 0.039836 | 0.0 | 2.82 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.06 Other | | 0.1197 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35844 ave 35844 max 35844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35844 Ave neighs/atom = 309 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 : 980661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980661 -379.21481 -379.21481 61.306669 -323.10331 -21.717308 528.74062 -379.21481 0 980700 -379.21678 -379.21678 -55.130408 -58.511876 -7.3977893 -99.481559 -379.21678 0 980800 -379.21699 -379.21699 -9.7398421 -9.704214 -4.9341434 -14.581169 -379.21699 0 980900 -379.21701 -379.21701 9.7201371 8.3201775 5.8617179 14.978516 -379.21701 0 981000 -379.21701 -379.21701 -2.3803016 -1.7121262 -1.58505 -3.8437286 -379.21701 0 981100 -379.21701 -379.21701 -0.21161282 -0.027088055 -0.76896803 0.16121762 -379.21701 0 981152 -379.21701 -379.21701 0.0061145268 0.01832538 0.00329078 -0.0032725796 -379.21701 0 Loop time of 1.66562 on 1 procs for 491 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 = -379.21481024 -379.217008211 -379.217008211 Force two-norm initial, final = 0.552162 2.63848e-05 Force max component initial, final = 0.462759 1.60475e-05 Final line search alpha, max atom move = 1 1.60475e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3475 | 1.3475 | 1.3475 | 0.0 | 80.90 Neigh | 0.15357 | 0.15357 | 0.15357 | 0.0 | 9.22 Comm | 0.06864 | 0.06864 | 0.06864 | 0.0 | 4.12 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.04 Other | | 0.09521 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35798 ave 35798 max 35798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35798 Ave neighs/atom = 308.603 Neighbor list builds = 167 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981152 -379.1688 -379.1688 -56.07501 -476.43797 -66.020434 374.23337 -379.1688 0 981200 -379.16956 -379.16956 64.235355 36.847371 66.975354 88.883341 -379.16956 0 981300 -379.16964 -379.16964 7.7867775 7.3619985 9.2323975 6.7659365 -379.16964 0 981400 -379.16965 -379.16965 -1.9121217 -2.6000096 -8.4253909 5.2890352 -379.16965 0 981500 -379.16965 -379.16965 0.68239426 0.52005484 -1.428409 2.955537 -379.16965 0 981600 -379.16965 -379.16965 -0.017327605 -0.3538955 0.0199138 0.28199888 -379.16965 0 981700 -379.16965 -379.16965 -0.00012464355 -0.00045212253 -0.00032491548 0.00040310737 -379.16965 0 981800 -379.16965 -379.16965 -5.463846e-05 -5.7818048e-05 -6.8550538e-05 -3.7546793e-05 -379.16965 0 981900 -379.16965 -379.16965 1.011239e-07 6.0606343e-06 -5.3072056e-06 -4.5005696e-07 -379.16965 0 981912 -379.16965 -379.16965 2.4837241e-07 7.7836101e-08 9.500776e-07 -2.8279646e-07 -379.16965 0 Loop time of 2.76176 on 1 procs for 760 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 = -379.168804367 -379.16965298 -379.16965298 Force two-norm initial, final = 0.536123 1.27784e-09 Force max component initial, final = 0.417119 8.31855e-10 Final line search alpha, max atom move = 1 8.31855e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3985 | 2.3985 | 2.3985 | 0.0 | 86.85 Neigh | 0.12605 | 0.12605 | 0.12605 | 0.0 | 4.56 Comm | 0.084651 | 0.084651 | 0.084651 | 0.0 | 3.07 Output | 0.014892 | 0.014892 | 0.014892 | 0.0 | 0.54 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.04 Other | | 0.1367 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 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 : 981912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981912 -379.14208 -379.14208 -55.427105 -338.70425 -65.096087 237.51902 -379.14208 0 982000 -379.14237 -379.14237 -1.1988107 -3.1524276 1.9674723 -2.4114769 -379.14237 0 982100 -379.14237 -379.14237 0.055066018 1.2502514 -0.85738985 -0.22766345 -379.14237 0 982200 -379.14237 -379.14237 -0.22155087 -0.19817872 -0.014044768 -0.45242913 -379.14237 0 982300 -379.14237 -379.14237 0.010830324 0.024838183 -0.0059464772 0.013599267 -379.14237 0 982400 -379.14237 -379.14237 0.00033080697 -0.00016469561 -0.0013783778 0.0025354944 -379.14237 0 982500 -379.14237 -379.14237 7.2550943e-05 -1.7753265e-05 0.00016550539 6.9900704e-05 -379.14237 0 982600 -379.14237 -379.14237 9.9172027e-07 1.8291744e-06 -2.3693865e-07 1.3829251e-06 -379.14237 0 982700 -379.14237 -379.14237 -1.1993324e-07 -1.3748396e-07 -1.0288518e-07 -1.1943057e-07 -379.14237 0 982800 -379.14237 -379.14237 -1.0171973e-09 1.1125977e-08 -9.2923362e-09 -4.8852329e-09 -379.14237 0 982844 -379.14237 -379.14237 1.404774e-09 1.7786742e-09 4.5584614e-10 1.9798017e-09 -379.14237 0 Loop time of 2.6555 on 1 procs for 932 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 = -379.142077476 -379.142374089 -379.142374089 Force two-norm initial, final = 0.367704 2.84528e-12 Force max component initial, final = 0.29657 1.73321e-12 Final line search alpha, max atom move = 1 1.73321e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3845 | 2.3845 | 2.3845 | 0.0 | 89.80 Neigh | 0.03884 | 0.03884 | 0.03884 | 0.0 | 1.46 Comm | 0.05316 | 0.05316 | 0.05316 | 0.0 | 2.00 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.0011196 | 0.0011196 | 0.0011196 | 0.0 | 0.04 Other | | 0.1776 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 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 : 982844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982844 -379.13653 -379.13653 0.3705896 -57.097109 -26.453517 84.662395 -379.13653 0 982900 -379.13658 -379.13658 19.509904 21.22549 22.702474 14.601749 -379.13658 0 983000 -379.13659 -379.13659 -1.5356222 -2.0921855 -1.6077765 -0.90690469 -379.13659 0 983100 -379.13659 -379.13659 -0.52625949 3.6497697 -1.3215237 -3.9070244 -379.13659 0 983200 -379.13659 -379.13659 -0.0017851823 0.032052988 0.011303942 -0.048712477 -379.13659 0 983300 -379.13659 -379.13659 -0.0075607886 -0.05209663 0.012892985 0.01652128 -379.13659 0 983400 -379.13659 -379.13659 0.0002802041 0.0038901601 -0.00041048612 -0.0026390617 -379.13659 0 983500 -379.13659 -379.13659 -0.01430032 -0.01546632 -0.019050903 -0.008383738 -379.13659 0 983600 -379.13659 -379.13659 0.00016499974 0.00019689709 0.0002088203 8.928182e-05 -379.13659 0 983700 -379.13659 -379.13659 1.0402077e-05 1.6506399e-05 1.4786182e-05 -8.6349689e-08 -379.13659 0 983800 -379.13659 -379.13659 -4.8639182e-09 2.9381947e-09 -7.4589227e-09 -1.0071027e-08 -379.13659 0 983808 -379.13659 -379.13659 -4.4175516e-09 -5.4988055e-10 -7.7123905e-09 -4.9903838e-09 -379.13659 0 Loop time of 2.50479 on 1 procs for 964 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 = -379.136528889 -379.13658976 -379.13658976 Force two-norm initial, final = 0.093219 9.55143e-12 Force max component initial, final = 0.0741344 6.7536e-12 Final line search alpha, max atom move = 1 6.7536e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2708 | 2.2708 | 2.2708 | 0.0 | 90.66 Neigh | 0.053916 | 0.053916 | 0.053916 | 0.0 | 2.15 Comm | 0.03803 | 0.03803 | 0.03803 | 0.0 | 1.52 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.0010686 | 0.0010686 | 0.0010686 | 0.0 | 0.04 Other | | 0.1407 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983808 -379.15268 -379.15268 54.934828 242.23123 22.496436 -99.92318 -379.15268 0 983900 -379.15277 -379.15277 -0.72997096 1.8345589 -2.3705301 -1.6539416 -379.15277 0 984000 -379.15278 -379.15278 2.7837687 3.2244065 2.7873916 2.3395081 -379.15278 0 984100 -379.15278 -379.15278 0.14655225 0.20780842 0.35021078 -0.11836244 -379.15278 0 984200 -379.15278 -379.15278 -0.04033523 -0.014909976 -0.063725048 -0.042370666 -379.15278 0 984300 -379.15278 -379.15278 1.4693157e-07 -9.4182899e-05 5.9790799e-05 3.4832894e-05 -379.15278 0 984400 -379.15278 -379.15278 1.7902423e-05 1.5544584e-05 1.517877e-05 2.2983916e-05 -379.15278 0 984500 -379.15278 -379.15278 1.142267e-07 1.7975906e-07 2.6386387e-07 -1.0094282e-07 -379.15278 0 984501 -379.15278 -379.15278 -4.0195381e-07 -3.8642025e-07 -8.4286591e-08 -7.351546e-07 -379.15278 0 Loop time of 1.8382 on 1 procs for 693 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 = -379.152678777 -379.152778001 -379.152778001 Force two-norm initial, final = 0.230829 7.39709e-10 Force max component initial, final = 0.212115 6.43824e-10 Final line search alpha, max atom move = 1 6.43824e-10 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6561 | 1.6561 | 1.6561 | 0.0 | 90.10 Neigh | 0.014152 | 0.014152 | 0.014152 | 0.0 | 0.77 Comm | 0.059061 | 0.059061 | 0.059061 | 0.0 | 3.21 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.04 Other | | 0.108 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 984501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984501 -379.18954 -379.18954 62.954865 448.62421 53.565117 -313.32473 -379.18954 0 984600 -379.19006 -379.19006 -6.0704943 -10.639136 11.704295 -19.276643 -379.19006 0 984700 -379.19007 -379.19007 3.7241235 3.8823861 8.3989594 -1.1089749 -379.19007 0 984800 -379.19008 -379.19008 -0.82700874 -2.133791 -2.408096 2.0608608 -379.19008 0 984900 -379.19008 -379.19008 -0.8170432 -1.2934325 0.29102259 -1.4487197 -379.19008 0 985000 -379.19008 -379.19008 -0.1447015 -0.51550236 -0.10073423 0.18213209 -379.19008 0 985100 -379.19008 -379.19008 -0.19321395 -0.24610307 -0.553174 0.21963521 -379.19008 0 985200 -379.19008 -379.19008 -0.12297416 -0.13758849 -0.10427027 -0.12706372 -379.19008 0 985300 -379.19008 -379.19008 -0.01674938 0.1234774 -0.083941718 -0.089783819 -379.19008 0 985400 -379.19008 -379.19008 -0.0018759169 -0.0043883697 -0.0012749145 3.5533357e-05 -379.19008 0 985439 -379.19008 -379.19008 -0.0026081675 -0.0021741719 -0.0023237647 -0.0033265659 -379.19008 0 Loop time of 2.9065 on 1 procs for 938 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 = -379.189540783 -379.19007807 -379.19007807 Force two-norm initial, final = 0.483022 4.42616e-06 Force max component initial, final = 0.39285 2.91365e-06 Final line search alpha, max atom move = 1 2.91365e-06 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5187 | 2.5187 | 2.5187 | 0.0 | 86.66 Neigh | 0.13632 | 0.13632 | 0.13632 | 0.0 | 4.69 Comm | 0.054133 | 0.054133 | 0.054133 | 0.0 | 1.86 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.0010314 | 0.0010314 | 0.0010314 | 0.0 | 0.04 Other | | 0.1961 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 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 : 985439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985439 -379.24683 -379.24683 -32.186854 426.5978 42.092261 -565.25062 -379.24683 0 985500 -379.24855 -379.24855 6.3733777 40.358874 0.92604935 -22.164791 -379.24855 0 985600 -379.24869 -379.24869 -2.3174641 -0.85981224 1.0047679 -7.097348 -379.24869 0 985700 -379.24869 -379.24869 -0.3870419 0.71328797 7.0938926 -8.9683063 -379.24869 0 985800 -379.2487 -379.2487 0.83763318 0.099678808 0.59768075 1.81554 -379.2487 0 985900 -379.2487 -379.2487 0.11979924 0.15916047 0.18670389 0.013533356 -379.2487 0 986000 -379.2487 -379.2487 0.1235103 0.17265754 0.097649066 0.10022428 -379.2487 0 986100 -379.2487 -379.2487 -0.00083024305 -0.032349023 0.10220929 -0.072350994 -379.2487 0 986200 -379.2487 -379.2487 -0.061456853 -0.080625868 -0.047597282 -0.05614741 -379.2487 0 986300 -379.2487 -379.2487 0.0039141508 0.0016495992 0.0059102102 0.0041826428 -379.2487 0 986400 -379.2487 -379.2487 -5.318537e-05 -6.0351e-05 -3.8898139e-05 -6.0306971e-05 -379.2487 0 986500 -379.2487 -379.2487 -1.5479775e-07 -1.2141689e-07 1.5369102e-07 -4.9666737e-07 -379.2487 0 986600 -379.2487 -379.2487 2.2440419e-08 3.6649029e-08 3.3741643e-09 2.7298065e-08 -379.2487 0 986700 -379.2487 -379.2487 1.8775516e-08 3.5788292e-08 3.6910898e-09 1.6847166e-08 -379.2487 0 986780 -379.2487 -379.2487 -9.6663054e-10 -1.8184466e-09 -1.9643321e-09 8.8288702e-10 -379.2487 0 Loop time of 4.23442 on 1 procs for 1341 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 = -379.246828182 -379.248695713 -379.248695713 Force two-norm initial, final = 0.62633 4.41697e-12 Force max component initial, final = 0.494945 1.71962e-12 Final line search alpha, max atom move = 1 1.71962e-12 Iterations, force evaluations = 1341 2682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7444 | 3.7444 | 3.7444 | 0.0 | 88.43 Neigh | 0.087986 | 0.087986 | 0.087986 | 0.0 | 2.08 Comm | 0.11702 | 0.11702 | 0.11702 | 0.0 | 2.76 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.01 Modify | 0.0017047 | 0.0017047 | 0.0017047 | 0.0 | 0.04 Other | | 0.283 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986780 -379.32981 -379.32981 -229.79184 152.62017 -0.082009208 -841.91369 -379.32981 0 986800 -379.33329 -379.33329 -126.2493 -214.05989 -34.754142 -129.93386 -379.33329 0 986900 -379.33437 -379.33437 22.007751 -57.640707 101.01081 22.653148 -379.33437 0 987000 -379.33439 -379.33439 0.067882757 0.1361365 -1.7610391 1.8285509 -379.33439 0 987100 -379.33439 -379.33439 -0.014880638 0.03923649 -0.052539878 -0.031338526 -379.33439 0 987200 -379.33439 -379.33439 -0.027047762 -0.030127345 -0.032141673 -0.018874267 -379.33439 0 987300 -379.33439 -379.33439 1.2879895e-05 -0.00020159535 -5.5183766e-05 0.0002954188 -379.33439 0 987400 -379.33439 -379.33439 2.1294309e-08 6.4672124e-08 -1.1592843e-07 1.1513924e-07 -379.33439 0 987500 -379.33439 -379.33439 8.823419e-08 1.6858507e-07 -4.6532598e-08 1.426501e-07 -379.33439 0 987600 -379.33439 -379.33439 3.6854185e-09 1.1621413e-08 -1.7363038e-09 1.1711463e-09 -379.33439 0 987627 -379.33439 -379.33439 2.9595107e-09 -1.5374822e-09 -5.4440664e-10 1.0960421e-08 -379.33439 0 Loop time of 3.32267 on 1 procs for 847 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.329808158 -379.334389182 -379.334389182 Force two-norm initial, final = 0.762301 9.76878e-12 Force max component initial, final = 0.737005 9.59594e-12 Final line search alpha, max atom move = 1 9.59594e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9123 | 2.9123 | 2.9123 | 0.0 | 87.65 Neigh | 0.15086 | 0.15086 | 0.15086 | 0.0 | 4.54 Comm | 0.082465 | 0.082465 | 0.082465 | 0.0 | 2.48 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.01 Modify | 0.0010445 | 0.0010445 | 0.0010445 | 0.0 | 0.03 Other | | 0.1757 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 106 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987627 -379.44663 -379.44663 -328.20351 13.477612 -18.18799 -979.90015 -379.44663 0 987700 -379.45232 -379.45232 14.046499 35.414442 39.480228 -32.755173 -379.45232 0 987800 -379.45277 -379.45277 3.046917 9.7022812 9.3183254 -9.8798557 -379.45277 0 987900 -379.45281 -379.45281 2.5084992 5.0300649 -2.4545988 4.9500314 -379.45281 0 988000 -379.45281 -379.45281 -7.2808635 -5.0786646 -8.633384 -8.1305419 -379.45281 0 988100 -379.45282 -379.45282 -0.083788677 0.049391954 -1.1750596 0.87430165 -379.45282 0 988200 -379.45282 -379.45282 0.24765091 0.52736183 0.18382922 0.031761681 -379.45282 0 988300 -379.45282 -379.45282 0.22292032 0.25008472 0.43820491 -0.019528675 -379.45282 0 988400 -379.45282 -379.45282 0.41431073 0.073596348 0.49497362 0.67436222 -379.45282 0 988500 -379.45282 -379.45282 -0.0025478135 -0.0040915069 -0.0043098734 0.00075793978 -379.45282 0 988600 -379.45282 -379.45282 0.00019896696 0.00029892595 0.00031136626 -1.339134e-05 -379.45282 0 988700 -379.45282 -379.45282 -9.9451092e-08 -2.249953e-07 -1.3913874e-08 -5.94441e-08 -379.45282 0 988800 -379.45282 -379.45282 2.3839064e-11 7.6542908e-09 -9.2723092e-09 1.6895356e-09 -379.45282 0 988900 -379.45282 -379.45282 4.0996639e-10 -1.1977054e-08 3.2080736e-09 9.9988791e-09 -379.45282 0 989000 -379.45282 -379.45282 -1.1858739e-09 -2.2447197e-09 -2.96401e-09 1.6511079e-09 -379.45282 0 989008 -379.45282 -379.45282 -1.3958915e-09 -7.166443e-09 4.2052683e-09 -1.2264998e-09 -379.45282 0 Loop time of 4.23307 on 1 procs for 1381 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 = -379.446630567 -379.452815555 -379.452815555 Force two-norm initial, final = 0.878219 7.43403e-12 Force max component initial, final = 0.857333 6.26596e-12 Final line search alpha, max atom move = 1 6.26596e-12 Iterations, force evaluations = 1381 2762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6272 | 3.6272 | 3.6272 | 0.0 | 85.69 Neigh | 0.22487 | 0.22487 | 0.22487 | 0.0 | 5.31 Comm | 0.086004 | 0.086004 | 0.086004 | 0.0 | 2.03 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.01 Modify | 0.0017557 | 0.0017557 | 0.0017557 | 0.0 | 0.04 Other | | 0.2929 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35871 ave 35871 max 35871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35871 Ave neighs/atom = 309.233 Neighbor list builds = 264 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989008 -379.59472 -379.59472 -293.95108 77.96933 -3.6687967 -956.15378 -379.59472 0 989100 -379.60045 -379.60045 -14.192082 -19.20134 -8.0843999 -15.290506 -379.60045 0 989200 -379.6005 -379.6005 0.39483626 1.0644736 0.052411767 0.067623449 -379.6005 0 989300 -379.6005 -379.6005 0.36576938 -0.13277405 0.098915316 1.1311669 -379.6005 0 989400 -379.6005 -379.6005 0.015236523 -0.027881093 0.045913956 0.027676705 -379.6005 0 989415 -379.6005 -379.6005 -0.00315626 -0.0025116915 -0.00291368 -0.0040434084 -379.6005 0 Loop time of 1.65813 on 1 procs for 407 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 = -379.594718142 -379.600502565 -379.600502565 Force two-norm initial, final = 0.865384 6.53036e-06 Force max component initial, final = 0.836067 3.53596e-06 Final line search alpha, max atom move = 1 3.53596e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2538 | 1.2538 | 1.2538 | 0.0 | 75.62 Neigh | 0.22736 | 0.22736 | 0.22736 | 0.0 | 13.71 Comm | 0.022726 | 0.022726 | 0.022726 | 0.0 | 1.37 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.03 Other | | 0.1536 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35895 ave 35895 max 35895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35895 Ave neighs/atom = 309.44 Neighbor list builds = 107 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989415 -379.76293 -379.76293 -199.88652 230.15279 32.075019 -861.88736 -379.76293 0 989500 -379.76763 -379.76763 -12.675475 4.975552 8.5447325 -51.546711 -379.76763 0 989600 -379.76773 -379.76773 1.3554672 1.8890629 2.0436899 0.13364888 -379.76773 0 989700 -379.76774 -379.76774 -3.5330336 -2.7087896 -3.8179858 -4.0723255 -379.76774 0 989800 -379.76774 -379.76774 -2.8879489 -3.0408453 -3.1064819 -2.5165196 -379.76774 0 989900 -379.76774 -379.76774 -0.093715469 -0.074595076 0.41797086 -0.6245222 -379.76774 0 990000 -379.76774 -379.76774 -0.020963638 -0.031766964 -0.035439073 0.0043151225 -379.76774 0 990068 -379.76774 -379.76774 0.012097782 0.022360234 0.048255346 -0.034322234 -379.76774 0 Loop time of 1.82741 on 1 procs for 653 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 = -379.762932425 -379.767737121 -379.767737121 Force two-norm initial, final = 0.81001 5.72579e-05 Force max component initial, final = 0.753308 4.21668e-05 Final line search alpha, max atom move = 1 4.21668e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.397 | 1.397 | 1.397 | 0.0 | 76.44 Neigh | 0.28037 | 0.28037 | 0.28037 | 0.0 | 15.34 Comm | 0.049237 | 0.049237 | 0.049237 | 0.0 | 2.69 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.05 Other | | 0.09988 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35899 ave 35899 max 35899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35899 Ave neighs/atom = 309.474 Neighbor list builds = 184 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990068 -379.93885 -379.93885 -104.75087 382.92732 78.137289 -775.31722 -379.93885 0 990100 -379.94252 -379.94252 30.467012 31.854051 37.448016 22.098968 -379.94252 0 990200 -379.94277 -379.94277 -0.45846019 8.0520959 -5.1990525 -4.228424 -379.94277 0 990300 -379.94278 -379.94278 -2.1981831 -0.62602144 -3.6412761 -2.3272518 -379.94278 0 990400 -379.94278 -379.94278 -2.2160139 -1.6506478 -2.9399867 -2.0574072 -379.94278 0 990500 -379.94278 -379.94278 0.13554651 0.11399575 0.48295992 -0.19031614 -379.94278 0 990535 -379.94278 -379.94278 -0.11266036 -0.034628608 -0.12377468 -0.1795778 -379.94278 0 Loop time of 1.16768 on 1 procs for 467 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 = -379.938851033 -379.942777981 -379.942777981 Force two-norm initial, final = 0.787279 0.000194741 Force max component initial, final = 0.677462 0.000156953 Final line search alpha, max atom move = 1 0.000156953 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97015 | 0.97015 | 0.97015 | 0.0 | 83.08 Neigh | 0.091799 | 0.091799 | 0.091799 | 0.0 | 7.86 Comm | 0.020939 | 0.020939 | 0.020939 | 0.0 | 1.79 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.05 Other | | 0.08413 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 990535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990535 -380.11109 -380.11109 -62.022725 457.17105 118.23244 -761.47166 -380.11109 0 990600 -380.11445 -380.11445 84.036448 158.86857 29.61596 63.624819 -380.11445 0 990700 -380.11448 -380.11448 5.7480039 2.7440009 7.4326825 7.0673284 -380.11448 0 990800 -380.11448 -380.11448 0.04692039 0.085094973 -0.048952822 0.10461902 -380.11448 0 990900 -380.11448 -380.11448 0.041054655 0.037962741 0.042178396 0.04302283 -380.11448 0 991000 -380.11448 -380.11448 9.7261436e-06 -0.00075164724 0.00086161004 -8.0784361e-05 -380.11448 0 991100 -380.11448 -380.11448 1.6106721e-06 1.3458729e-05 -1.0937432e-05 2.3107191e-06 -380.11448 0 991200 -380.11448 -380.11448 4.0820719e-07 1.9808861e-07 5.3509732e-07 4.9143564e-07 -380.11448 0 991300 -380.11448 -380.11448 8.7340882e-11 -8.6984528e-11 -4.9895084e-09 5.3385155e-09 -380.11448 0 991355 -380.11448 -380.11448 -7.1823839e-09 -7.8302948e-09 -1.8833954e-08 5.1170974e-09 -380.11448 0 Loop time of 2.28926 on 1 procs for 820 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 = -380.111090654 -380.114479379 -380.114479379 Force two-norm initial, final = 0.807097 1.91484e-11 Force max component initial, final = 0.665272 1.64539e-11 Final line search alpha, max atom move = 1 1.64539e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0616 | 2.0616 | 2.0616 | 0.0 | 90.05 Neigh | 0.053226 | 0.053226 | 0.053226 | 0.0 | 2.33 Comm | 0.034224 | 0.034224 | 0.034224 | 0.0 | 1.49 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.04 Other | | 0.1391 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 991355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991355 -380.27128 -380.27128 -111.66233 368.25533 127.44687 -830.68919 -380.27128 0 991400 -380.27426 -380.27426 -13.543077 -7.2234921 -24.757192 -8.6485463 -380.27426 0 991500 -380.27438 -380.27438 -0.49864191 -0.7979737 -2.4912577 1.7933057 -380.27438 0 991600 -380.27438 -380.27438 -0.057106393 0.20200894 -0.082245608 -0.29108251 -380.27438 0 991700 -380.27438 -380.27438 -0.0071051197 -0.0067682132 0.00073903138 -0.015286177 -380.27438 0 991797 -380.27438 -380.27438 -0.000392304 -0.00036154426 -0.00044842415 -0.00036694359 -380.27438 0 Loop time of 1.44889 on 1 procs for 442 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 = -380.271275491 -380.274380209 -380.274380209 Force two-norm initial, final = 0.821797 7.05117e-07 Force max component initial, final = 0.725689 3.917e-07 Final line search alpha, max atom move = 1 3.917e-07 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2652 | 1.2652 | 1.2652 | 0.0 | 87.32 Neigh | 0.042022 | 0.042022 | 0.042022 | 0.0 | 2.90 Comm | 0.032288 | 0.032288 | 0.032288 | 0.0 | 2.23 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.04 Other | | 0.1087 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 991797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991797 -380.41371 -380.41371 -187.8888 150.13839 130.15841 -843.9632 -380.41371 0 991800 -380.41401 -380.41401 121.63361 -149.59545 -63.037695 577.53398 -380.41401 0 991900 -380.4162 -380.4162 -8.8267548 -10.59372 -4.1397518 -11.746793 -380.4162 0 992000 -380.4162 -380.4162 0.56677961 -0.42615251 1.4056643 0.72082701 -380.4162 0 992100 -380.4162 -380.4162 0.12929747 0.24726972 0.14129647 -0.00067377789 -380.4162 0 992200 -380.4162 -380.4162 -0.00017186534 0.00044824478 0.0019904891 -0.0029543299 -380.4162 0 992300 -380.4162 -380.4162 -2.7734422e-05 -0.00020340401 0.00015065546 -3.0454711e-05 -380.4162 0 992400 -380.4162 -380.4162 -3.3084983e-06 -1.4664433e-05 6.9143816e-06 -2.1754431e-06 -380.4162 0 992477 -380.4162 -380.4162 1.9620384e-07 1.4513872e-07 2.2322232e-07 2.2025047e-07 -380.4162 0 Loop time of 1.91765 on 1 procs for 680 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 = -380.413712579 -380.416198694 -380.416198694 Force two-norm initial, final = 0.77327 3.27093e-10 Force max component initial, final = 0.737215 1.94946e-10 Final line search alpha, max atom move = 1 1.94946e-10 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7502 | 1.7502 | 1.7502 | 0.0 | 91.27 Neigh | 0.038717 | 0.038717 | 0.038717 | 0.0 | 2.02 Comm | 0.028301 | 0.028301 | 0.028301 | 0.0 | 1.48 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.04 Other | | 0.09948 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36014 ave 36014 max 36014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36014 Ave neighs/atom = 310.466 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 : 992477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992477 -380.53227 -380.53227 -226.76897 -80.727861 156.43683 -756.01588 -380.53227 0 992500 -380.53375 -380.53375 -154.21337 -336.85077 -65.144325 -60.645002 -380.53375 0 992600 -380.53401 -380.53401 -6.722501 -12.102423 -7.4620512 -0.60302918 -380.53401 0 992700 -380.53402 -380.53402 -2.318813 -1.6442645 -4.4300872 -0.88208724 -380.53402 0 992800 -380.53402 -380.53402 0.01961275 -0.09468557 0.21674105 -0.063217232 -380.53402 0 992900 -380.53402 -380.53402 0.0011382584 -0.0083330269 0.0012294132 0.010518389 -380.53402 0 992990 -380.53402 -380.53402 3.0104734e-06 -0.00095088334 0.0035197748 -0.00255986 -380.53402 0 Loop time of 2.08333 on 1 procs for 513 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 = -380.53227489 -380.534017889 -380.534017889 Force two-norm initial, final = 0.689503 4.16519e-06 Force max component initial, final = 0.660304 3.0732e-06 Final line search alpha, max atom move = 1 3.0732e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8094 | 1.8094 | 1.8094 | 0.0 | 86.85 Neigh | 0.11758 | 0.11758 | 0.11758 | 0.0 | 5.64 Comm | 0.042864 | 0.042864 | 0.042864 | 0.0 | 2.06 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.020693 | 0.020693 | 0.020693 | 0.0 | 0.99 Other | | 0.09271 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36022 ave 36022 max 36022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36022 Ave neighs/atom = 310.534 Neighbor list builds = 100 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992990 -380.62308 -380.62308 -275.31901 -344.58779 159.07859 -640.44783 -380.62308 0 993000 -380.62386 -380.62386 49.991722 0.84222109 137.33512 11.797829 -380.62386 0 993100 -380.62429 -380.62429 -8.3384028 -18.612412 -38.509484 32.106688 -380.62429 0 993200 -380.6243 -380.6243 -0.83439602 -1.3568284 -0.66888449 -0.47747516 -380.6243 0 993300 -380.6243 -380.6243 -1.0177706 -0.10610094 -1.7690811 -1.1781297 -380.6243 0 993400 -380.6243 -380.6243 -0.16038656 -0.059161047 -0.92361027 0.50161163 -380.6243 0 993500 -380.6243 -380.6243 -0.0006656317 0.0075225586 0.0013510541 -0.010870508 -380.6243 0 993600 -380.6243 -380.6243 6.2572744e-05 -0.00040497892 0.00016755609 0.00042514106 -380.6243 0 993662 -380.6243 -380.6243 7.5496119e-06 1.6615344e-06 -2.5030094e-05 4.6017396e-05 -380.6243 0 Loop time of 1.91777 on 1 procs for 672 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 = -380.623079841 -380.62430472 -380.62430472 Force two-norm initial, final = 0.658071 6.17231e-08 Force max component initial, final = 0.55928 4.0189e-08 Final line search alpha, max atom move = 1 4.0189e-08 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5698 | 1.5698 | 1.5698 | 0.0 | 81.85 Neigh | 0.17651 | 0.17651 | 0.17651 | 0.0 | 9.20 Comm | 0.051103 | 0.051103 | 0.051103 | 0.0 | 2.66 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.04 Other | | 0.1194 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36066 ave 36066 max 36066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36066 Ave neighs/atom = 310.914 Neighbor list builds = 158 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993662 -380.68626 -380.68626 -292.17956 -559.84576 170.5369 -487.22982 -380.68626 0 993700 -380.68695 -380.68695 22.866365 11.476187 25.249914 31.872993 -380.68695 0 993800 -380.68702 -380.68702 -0.56188507 -1.6103188 -1.578834 1.5034976 -380.68702 0 993900 -380.68702 -380.68702 -0.2405216 -0.2529293 -0.21045003 -0.25818548 -380.68702 0 994000 -380.68702 -380.68702 0.024665011 -0.040610323 0.0055318195 0.10907354 -380.68702 0 994100 -380.68702 -380.68702 -0.055400971 -0.090170706 0.0098729718 -0.085905178 -380.68702 0 994200 -380.68702 -380.68702 0.015920333 0.020101629 -0.0341847 0.061844071 -380.68702 0 994300 -380.68702 -380.68702 0.0032842789 0.0013388979 0.014706951 -0.0061930126 -380.68702 0 994400 -380.68702 -380.68702 6.2053762e-06 -0.00049206631 -0.00081431482 0.0013249973 -380.68702 0 994500 -380.68702 -380.68702 4.8311381e-06 4.5270828e-05 -2.6318772e-05 -4.458642e-06 -380.68702 0 994534 -380.68702 -380.68702 1.9869002e-07 1.7390336e-07 -3.149761e-07 7.3714279e-07 -380.68702 0 Loop time of 2.69972 on 1 procs for 872 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 = -380.686257606 -380.68702207 -380.68702207 Force two-norm initial, final = 0.669261 1.54695e-09 Force max component initial, final = 0.488799 6.43583e-10 Final line search alpha, max atom move = 1 6.43583e-10 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4269 | 2.4269 | 2.4269 | 0.0 | 89.90 Neigh | 0.041955 | 0.041955 | 0.041955 | 0.0 | 1.55 Comm | 0.059151 | 0.059151 | 0.059151 | 0.0 | 2.19 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0010562 | 0.0010562 | 0.0010562 | 0.0 | 0.04 Other | | 0.1704 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 994534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994534 -380.72279 -380.72279 -232.36742 -636.1726 229.84183 -290.77148 -380.72279 0 994600 -380.72315 -380.72315 11.55019 21.988106 -9.6177624 22.280227 -380.72315 0 994700 -380.72316 -380.72316 -3.0389925 -4.9511169 -2.0683172 -2.0975433 -380.72316 0 994800 -380.72316 -380.72316 -0.10593411 -0.14914593 -0.29772582 0.12906942 -380.72316 0 994874 -380.72316 -380.72316 -0.02313217 0.010904174 -0.023484574 -0.056816111 -380.72316 0 Loop time of 1.018 on 1 procs for 340 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 = -380.722785489 -380.723164811 -380.723164811 Force two-norm initial, final = 0.644324 6.30966e-05 Force max component initial, final = 0.555324 4.95917e-05 Final line search alpha, max atom move = 1 4.95917e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83532 | 0.83532 | 0.83532 | 0.0 | 82.06 Neigh | 0.11534 | 0.11534 | 0.11534 | 0.0 | 11.33 Comm | 0.018565 | 0.018565 | 0.018565 | 0.0 | 1.82 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.04 Other | | 0.04825 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994874 -380.73359 -380.73359 -110.18585 -554.78443 308.82441 -84.59752 -380.73359 0 994900 -380.73376 -380.73376 4.3813745 -3.935635 -2.6972656 19.777024 -380.73376 0 995000 -380.73376 -380.73376 0.9190711 -2.4547143 5.8080504 -0.59612284 -380.73376 0 995100 -380.73376 -380.73376 -1.4844123 -1.0966802 -5.2534939 1.8969371 -380.73376 0 995200 -380.73377 -380.73377 1.8198106 2.0119677 1.6506377 1.7968264 -380.73377 0 995300 -380.73377 -380.73377 -0.18726123 -0.14074324 -0.26992543 -0.15111501 -380.73377 0 995400 -380.73377 -380.73377 0.00016333794 0.00015419001 0.00053319367 -0.00019736985 -380.73377 0 995500 -380.73377 -380.73377 -3.5386751e-06 -8.9343891e-07 3.6090907e-05 -4.5813493e-05 -380.73377 0 995600 -380.73377 -380.73377 2.7667505e-09 1.2123858e-06 9.0663537e-07 -2.110721e-06 -380.73377 0 995700 -380.73377 -380.73377 -2.4277682e-08 -9.6000047e-09 -4.9727647e-08 -1.3505394e-08 -380.73377 0 995800 -380.73377 -380.73377 -1.4107876e-10 2.911698e-09 6.2415162e-10 -3.9590859e-09 -380.73377 0 995861 -380.73377 -380.73377 8.1609072e-11 1.1116206e-09 1.6363146e-09 -2.5031079e-09 -380.73377 0 Loop time of 3.28194 on 1 procs for 987 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.733591401 -380.733765045 -380.733765045 Force two-norm initial, final = 0.559381 2.93832e-12 Force max component initial, final = 0.484199 2.18449e-12 Final line search alpha, max atom move = 1 2.18449e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0029 | 3.0029 | 3.0029 | 0.0 | 91.50 Neigh | 0.0092728 | 0.0092728 | 0.0092728 | 0.0 | 0.28 Comm | 0.059904 | 0.059904 | 0.059904 | 0.0 | 1.83 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.01 Modify | 0.0012796 | 0.0012796 | 0.0012796 | 0.0 | 0.04 Other | | 0.2084 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 995861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995861 -380.71948 -380.71948 45.762559 -354.69911 386.32764 105.65915 -380.71948 0 995900 -380.71961 -380.71961 -5.3870003 -7.0776285 -1.0162798 -8.0670926 -380.71961 0 996000 -380.71962 -380.71962 0.072552745 0.48486301 -1.3241027 1.0568979 -380.71962 0 996100 -380.71962 -380.71962 0.35814747 0.47963171 -0.44500151 1.0398122 -380.71962 0 996200 -380.71962 -380.71962 0.0071776731 0.0025262834 0.0049174637 0.014089272 -380.71962 0 996300 -380.71962 -380.71962 0.00012239084 0.00012714882 0.00011446764 0.00012555606 -380.71962 0 996390 -380.71962 -380.71962 3.4753082e-07 1.8572856e-07 1.2602648e-07 7.3083743e-07 -380.71962 0 Loop time of 1.45824 on 1 procs for 529 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.71948432 -380.719615514 -380.719615514 Force two-norm initial, final = 0.467167 2.76409e-09 Force max component initial, final = 0.337149 6.37796e-10 Final line search alpha, max atom move = 1 6.37796e-10 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3166 | 1.3166 | 1.3166 | 0.0 | 90.29 Neigh | 0.025146 | 0.025146 | 0.025146 | 0.0 | 1.72 Comm | 0.021057 | 0.021057 | 0.021057 | 0.0 | 1.44 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.04 Other | | 0.0947 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 19 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 : 996390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996390 -380.68208 -380.68208 198.15811 -126.41158 443.85585 277.03005 -380.68208 0 996400 -380.68224 -380.68224 -61.119563 -17.825623 -50.746117 -114.78695 -380.68224 0 996500 -380.68231 -380.68231 -1.9413992 -0.95169047 -2.0123372 -2.8601699 -380.68231 0 996600 -380.68231 -380.68231 -0.56186373 -1.0820203 -1.7666328 1.1630618 -380.68231 0 996700 -380.68231 -380.68231 0.12735643 0.33073231 0.1214038 -0.070066814 -380.68231 0 996800 -380.68231 -380.68231 0.0041999141 0.01288749 0.0320893 -0.032377048 -380.68231 0 996900 -380.68231 -380.68231 -0.00037717154 0.00085206942 0.00016957438 -0.0021531584 -380.68231 0 997000 -380.68231 -380.68231 -1.6086904e-06 -1.4107295e-05 -5.9693019e-05 6.8974242e-05 -380.68231 0 997100 -380.68231 -380.68231 -7.7865432e-06 -7.3372887e-06 -7.6109768e-06 -8.411364e-06 -380.68231 0 997190 -380.68231 -380.68231 -7.1915123e-10 -4.7672377e-09 -6.6970355e-10 3.2794876e-09 -380.68231 0 Loop time of 2.24739 on 1 procs for 800 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 = -380.682078462 -380.682314858 -380.682314858 Force two-norm initial, final = 0.471357 8.00835e-12 Force max component initial, final = 0.387366 4.16187e-12 Final line search alpha, max atom move = 1 4.16187e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9589 | 1.9589 | 1.9589 | 0.0 | 87.16 Neigh | 0.088126 | 0.088126 | 0.088126 | 0.0 | 3.92 Comm | 0.060784 | 0.060784 | 0.060784 | 0.0 | 2.70 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.04 Other | | 0.1385 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 997190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997190 -380.626 -380.626 321.67437 45.970375 466.62325 452.42947 -380.626 0 997200 -380.62643 -380.62643 181.33344 37.525297 182.0606 324.41443 -380.62643 0 997300 -380.62659 -380.62659 2.4454842 5.4096866 2.4108489 -0.48408305 -380.62659 0 997400 -380.62659 -380.62659 -0.12620605 -1.9913531 0.42150959 1.1912253 -380.62659 0 997500 -380.62659 -380.62659 0.33120419 -0.27146525 -0.29013605 1.5552139 -380.62659 0 997600 -380.62659 -380.62659 0.025945631 -0.058705053 0.097917633 0.038624313 -380.62659 0 997700 -380.62659 -380.62659 0.0023224885 0.0060091962 0.011493288 -0.010535019 -380.62659 0 997800 -380.62659 -380.62659 0.00015692889 0.0003117338 0.00010819553 5.0857341e-05 -380.62659 0 997900 -380.62659 -380.62659 -3.233895e-08 -4.7468772e-07 -9.4185715e-07 1.319528e-06 -380.62659 0 998000 -380.62659 -380.62659 -4.5681012e-08 -6.2546256e-08 -2.2318401e-08 -5.2178379e-08 -380.62659 0 998064 -380.62659 -380.62659 -1.1556557e-08 -1.7040888e-08 3.9008699e-09 -2.1529654e-08 -380.62659 0 Loop time of 3.21397 on 1 procs for 874 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 = -380.625995323 -380.626593543 -380.626593543 Force two-norm initial, final = 0.5736 2.4995e-11 Force max component initial, final = 0.40729 1.87935e-11 Final line search alpha, max atom move = 1 1.87935e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8628 | 2.8628 | 2.8628 | 0.0 | 89.07 Neigh | 0.06778 | 0.06778 | 0.06778 | 0.0 | 2.11 Comm | 0.048509 | 0.048509 | 0.048509 | 0.0 | 1.51 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.017147 | 0.017147 | 0.017147 | 0.0 | 0.53 Other | | 0.2175 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36066 ave 36066 max 36066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36066 Ave neighs/atom = 310.914 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 : 998064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998064 -380.56003 -380.56003 355.03923 34.918724 433.23753 596.96143 -380.56003 0 998100 -380.56118 -380.56118 33.056662 64.429865 61.372367 -26.632245 -380.56118 0 998200 -380.56124 -380.56124 -4.9090073 -8.8969767 2.1488216 -7.9788669 -380.56124 0 998300 -380.56124 -380.56124 0.62838603 0.74655665 0.38413654 0.75446491 -380.56124 0 998400 -380.56124 -380.56124 0.0076050434 0.01280905 0.0077272017 0.0022788782 -380.56124 0 998418 -380.56124 -380.56124 -1.9730606e-05 6.8054543e-05 -0.0001416763 1.4429942e-05 -380.56124 0 Loop time of 1.47836 on 1 procs for 354 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 = -380.560034083 -380.561241543 -380.561241543 Force two-norm initial, final = 0.654227 1.3918e-06 Force max component initial, final = 0.521169 2.8539e-07 Final line search alpha, max atom move = 1 2.8539e-07 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2043 | 1.2043 | 1.2043 | 0.0 | 81.46 Neigh | 0.089926 | 0.089926 | 0.089926 | 0.0 | 6.08 Comm | 0.064377 | 0.064377 | 0.064377 | 0.0 | 4.35 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.03 Other | | 0.1192 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36046 ave 36046 max 36046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36046 Ave neighs/atom = 310.741 Neighbor list builds = 55 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998418 -380.49298 -380.49298 237.40351 -225.54618 346.59837 591.15834 -380.49298 0 998500 -380.49428 -380.49428 -12.326661 -13.175675 -7.1346216 -16.669687 -380.49428 0 998600 -380.49429 -380.49429 1.9380868 1.4567147 1.1512232 3.2063225 -380.49429 0 998700 -380.49429 -380.49429 -0.051436537 0.26375687 -0.046682865 -0.37138362 -380.49429 0 998800 -380.49429 -380.49429 -0.010882377 -0.01163019 -0.011752071 -0.0092648699 -380.49429 0 998900 -380.49429 -380.49429 0.00033639066 0.00047952771 0.0012802445 -0.00075060021 -380.49429 0 999000 -380.49429 -380.49429 0.00018538259 0.00017061679 0.00020953153 0.00017599946 -380.49429 0 999100 -380.49429 -380.49429 5.9432579e-07 1.0845138e-06 -1.0762548e-06 1.7747184e-06 -380.49429 0 999200 -380.49429 -380.49429 -2.6634737e-08 -2.2547203e-08 -1.3641689e-08 -4.371532e-08 -380.49429 0 999212 -380.49429 -380.49429 -2.5623462e-09 -1.2180003e-09 -3.4702368e-09 -2.9988015e-09 -380.49429 0 Loop time of 2.40019 on 1 procs for 794 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 = -380.492978706 -380.494291209 -380.494291209 Force two-norm initial, final = 0.640141 6.03269e-12 Force max component initial, final = 0.51623 3.03055e-12 Final line search alpha, max atom move = 1 3.03055e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1313 | 2.1313 | 2.1313 | 0.0 | 88.80 Neigh | 0.081259 | 0.081259 | 0.081259 | 0.0 | 3.39 Comm | 0.04942 | 0.04942 | 0.04942 | 0.0 | 2.06 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.04 Other | | 0.137 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36038 ave 36038 max 36038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36038 Ave neighs/atom = 310.672 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 : 999212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999212 -380.43027 -380.43027 85.214786 -473.98693 248.43501 481.19627 -380.43027 0 999300 -380.43119 -380.43119 9.097843 19.300657 12.823308 -4.8304355 -380.43119 0 999400 -380.43121 -380.43121 1.6833436 2.4803057 1.8913803 0.67834476 -380.43121 0 999500 -380.43121 -380.43121 -0.61249517 -2.149366 -0.77251077 1.0843913 -380.43121 0 999600 -380.43121 -380.43121 -0.90348872 -0.95507473 -0.12938033 -1.6260111 -380.43121 0 999700 -380.43121 -380.43121 -0.0058879007 -0.010144265 -0.014045011 0.0065255733 -380.43121 0 999800 -380.43121 -380.43121 -0.00059177896 -0.00081447092 -0.00099644174 3.5575788e-05 -380.43121 0 999863 -380.43121 -380.43121 0.0022588796 0.00029936162 0.0039855181 0.0024917591 -380.43121 0 Loop time of 1.7282 on 1 procs for 651 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 = -380.430269096 -380.431213636 -380.431213636 Force two-norm initial, final = 0.634895 4.20102e-06 Force max component initial, final = 0.42028 3.48078e-06 Final line search alpha, max atom move = 1 3.48078e-06 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4472 | 1.4472 | 1.4472 | 0.0 | 83.74 Neigh | 0.10792 | 0.10792 | 0.10792 | 0.0 | 6.24 Comm | 0.059411 | 0.059411 | 0.059411 | 0.0 | 3.44 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.05 Other | | 0.1127 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35982 ave 35982 max 35982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35982 Ave neighs/atom = 310.19 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999863 -380.3789 -380.3789 23.322964 -452.51871 160.55391 361.93369 -380.3789 0 999900 -380.37942 -380.37942 5.2467337 31.111102 -28.514499 13.143598 -380.37942 0 1000000 -380.37945 -380.37945 2.4912006 3.3804449 1.134919 2.958238 -380.37945 0 1000100 -380.37945 -380.37945 0.46711553 2.1812198 1.4027166 -2.1825898 -380.37945 0 1000200 -380.37945 -380.37945 0.27127987 0.36348968 0.32871957 0.12163035 -380.37945 0 1000300 -380.37945 -380.37945 0.0043856546 0.0098163309 0.0056617314 -0.0023210985 -380.37945 0 1000400 -380.37945 -380.37945 0.0012651058 0.00040093303 0.0019965717 0.0013978126 -380.37945 0 1000500 -380.37945 -380.37945 8.1316732e-06 8.1366485e-06 8.3869843e-06 7.8713868e-06 -380.37945 0 1000600 -380.37945 -380.37945 7.6418306e-07 1.4821634e-06 -4.6352982e-07 1.2739156e-06 -380.37945 0 1000685 -380.37945 -380.37945 -2.1479783e-09 6.6608468e-10 2.5928078e-09 -9.7028274e-09 -380.37945 0 Loop time of 2.47517 on 1 procs for 822 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 = -380.378900611 -380.37945131 -380.37945131 Force two-norm initial, final = 0.529075 9.62056e-12 Force max component initial, final = 0.395266 8.47367e-12 Final line search alpha, max atom move = 1 8.47367e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2443 | 2.2443 | 2.2443 | 0.0 | 90.67 Neigh | 0.028265 | 0.028265 | 0.028265 | 0.0 | 1.14 Comm | 0.040221 | 0.040221 | 0.040221 | 0.0 | 1.62 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.001091 | 0.001091 | 0.001091 | 0.0 | 0.04 Other | | 0.161 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 1000685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000685 -380.34756 -380.34756 6.7123444 -265.72048 70.145807 215.71171 -380.34756 0 1000700 -380.34772 -380.34772 -59.835021 -88.097836 -49.203086 -42.20414 -380.34772 0 1000800 -380.34775 -380.34775 4.6979357 3.3900183 5.8200238 4.883765 -380.34775 0 1000900 -380.34776 -380.34776 -3.4023205 -4.4969546 -5.3743862 -0.33562062 -380.34776 0 1001000 -380.34776 -380.34776 -1.2493846 -1.5028902 -1.6619328 -0.58333081 -380.34776 0 1001100 -380.34776 -380.34776 0.047814616 0.022553812 0.054631221 0.066258816 -380.34776 0 1001200 -380.34776 -380.34776 0.018784085 0.036650255 0.095919707 -0.076217707 -380.34776 0 1001204 -380.34776 -380.34776 0.029314352 -0.013263263 0.0073030651 0.093903255 -380.34776 0 Loop time of 1.49565 on 1 procs for 519 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 = -380.347564331 -380.347756517 -380.347756517 Force two-norm initial, final = 0.307211 8.33879e-05 Force max component initial, final = 0.232111 8.20165e-05 Final line search alpha, max atom move = 1 8.20165e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3271 | 1.3271 | 1.3271 | 0.0 | 88.73 Neigh | 0.035306 | 0.035306 | 0.035306 | 0.0 | 2.36 Comm | 0.037166 | 0.037166 | 0.037166 | 0.0 | 2.48 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.04 Other | | 0.09531 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001204 -380.34156 -380.34156 -15.480102 -37.222193 -29.441924 20.22381 -380.34156 0 1001300 -380.34159 -380.34159 -2.4315426 -3.8591451 -3.5768879 0.14140507 -380.34159 0 1001400 -380.34159 -380.34159 -1.2448467 -2.1335137 0.43015517 -2.0311815 -380.34159 0 1001500 -380.34159 -380.34159 1.1192107 0.71052183 1.4863031 1.160807 -380.34159 0 1001600 -380.34159 -380.34159 -1.1205309 -0.31254955 -1.5709258 -1.4781173 -380.34159 0 1001700 -380.34159 -380.34159 -0.0069069568 -0.028629363 0.010536232 -0.0026277389 -380.34159 0 1001762 -380.34159 -380.34159 -0.010763314 -0.020892407 -0.012353651 0.0009561167 -380.34159 0 Loop time of 1.67052 on 1 procs for 558 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 = -380.341562002 -380.341592956 -380.341592956 Force two-norm initial, final = 0.0475183 4.41126e-05 Force max component initial, final = 0.0325149 1.82504e-05 Final line search alpha, max atom move = 1 1.82504e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4623 | 1.4623 | 1.4623 | 0.0 | 87.54 Neigh | 0.011395 | 0.011395 | 0.011395 | 0.0 | 0.68 Comm | 0.07096 | 0.07096 | 0.07096 | 0.0 | 4.25 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.04 Other | | 0.1251 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 1001762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001762 -380.36088 -380.36088 -52.486719 181.52211 -132.52085 -206.46142 -380.36088 0 1001800 -380.3611 -380.3611 5.3540312 5.5627087 1.8930186 8.6063662 -380.3611 0 1001900 -380.36111 -380.36111 -0.37836329 0.094919195 -1.6784327 0.44842362 -380.36111 0 1002000 -380.36111 -380.36111 -0.33055617 2.9621438 -2.1801847 -1.7736276 -380.36111 0 1002100 -380.36111 -380.36111 0.014134439 0.01600791 -0.081786235 0.10818164 -380.36111 0 1002171 -380.36111 -380.36111 0.018559746 0.032008605 0.022302493 0.0013681418 -380.36111 0 Loop time of 0.982924 on 1 procs for 409 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 = -380.360876714 -380.361108855 -380.361108855 Force two-norm initial, final = 0.270349 3.41602e-05 Force max component initial, final = 0.180349 2.79555e-05 Final line search alpha, max atom move = 1 2.79555e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86003 | 0.86003 | 0.86003 | 0.0 | 87.50 Neigh | 0.048004 | 0.048004 | 0.048004 | 0.0 | 4.88 Comm | 0.018216 | 0.018216 | 0.018216 | 0.0 | 1.85 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.05 Other | | 0.0561 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1002171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002171 -380.40088 -380.40088 -106.24148 332.73177 -232.10461 -419.35161 -380.40088 0 1002200 -380.40153 -380.40153 -7.8050187 -21.764548 60.182442 -61.832949 -380.40153 0 1002300 -380.4016 -380.4016 3.1973505 5.7626875 2.6879414 1.1414225 -380.4016 0 1002400 -380.4016 -380.4016 -0.033516022 0.4809397 0.85131054 -1.4327983 -380.4016 0 1002500 -380.4016 -380.4016 -0.3941402 -0.83890885 -0.61272787 0.26921613 -380.4016 0 1002600 -380.4016 -380.4016 0.79048528 1.4633409 0.31980917 0.5883058 -380.4016 0 1002700 -380.4016 -380.4016 0.0048100348 0.0011417915 0.0051504654 0.0081378474 -380.4016 0 1002800 -380.4016 -380.4016 0.00015493236 0.0026457285 -0.0016897877 -0.00049114378 -380.4016 0 1002900 -380.4016 -380.4016 -4.5694362e-08 -3.9890099e-07 4.463371e-07 -1.845192e-07 -380.4016 0 1003000 -380.4016 -380.4016 4.9788892e-09 4.2178522e-09 3.4970849e-09 7.2217306e-09 -380.4016 0 1003007 -380.4016 -380.4016 -1.6116624e-08 1.8839875e-08 -2.4903133e-08 -4.2286616e-08 -380.4016 0 Loop time of 2.50306 on 1 procs for 836 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 = -380.400879624 -380.401600108 -380.401600108 Force two-norm initial, final = 0.515569 4.62252e-11 Force max component initial, final = 0.366294 3.69411e-11 Final line search alpha, max atom move = 1 3.69411e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2549 | 2.2549 | 2.2549 | 0.0 | 90.08 Neigh | 0.081625 | 0.081625 | 0.081625 | 0.0 | 3.26 Comm | 0.064665 | 0.064665 | 0.064665 | 0.0 | 2.58 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 0.04 Other | | 0.1007 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1003007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003007 -380.45509 -380.45509 -220.97073 274.78419 -335.46172 -602.23467 -380.45509 0 1003100 -380.45637 -380.45637 32.165538 20.568561 33.349735 42.578318 -380.45637 0 1003200 -380.45641 -380.45641 2.2969771 -2.4804239 0.71411323 8.6572419 -380.45641 0 1003300 -380.45641 -380.45641 -0.5263919 -0.20618002 -2.2759118 0.90291611 -380.45641 0 1003400 -380.45641 -380.45641 -1.391183 -0.22936674 -0.46105025 -3.4831321 -380.45641 0 1003500 -380.45641 -380.45641 -0.0012666064 0.0037023476 0.0078575725 -0.015359739 -380.45641 0 1003600 -380.45641 -380.45641 0.00017638166 0.0036378124 -0.0034208481 0.00031218075 -380.45641 0 1003700 -380.45641 -380.45641 4.5717955e-05 0.00051038569 0.00051864532 -0.00089187715 -380.45641 0 1003800 -380.45641 -380.45641 -5.613086e-10 1.0339249e-07 4.5338548e-08 -1.5041497e-07 -380.45641 0 1003823 -380.45641 -380.45641 1.0526771e-08 2.3948227e-08 2.2000598e-08 -1.4368511e-08 -380.45641 0 Loop time of 1.8835 on 1 procs for 816 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 = -380.455090732 -380.456409207 -380.456409207 Force two-norm initial, final = 0.657393 6.76258e-11 Force max component initial, final = 0.525985 2.09076e-11 Final line search alpha, max atom move = 1 2.09076e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6385 | 1.6385 | 1.6385 | 0.0 | 86.99 Neigh | 0.057986 | 0.057986 | 0.057986 | 0.0 | 3.08 Comm | 0.034547 | 0.034547 | 0.034547 | 0.0 | 1.83 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.05 Other | | 0.1513 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 1003823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003823 -380.51824 -380.51824 -362.73576 56.154156 -440.84337 -703.51808 -380.51824 0 1003900 -380.51981 -380.51981 -25.38919 5.4925335 -18.821343 -62.838761 -380.51981 0 1004000 -380.51984 -380.51984 14.418351 9.5786961 13.33231 20.344045 -380.51984 0 1004100 -380.51985 -380.51985 0.40733867 0.17905146 0.28743474 0.75552979 -380.51985 0 1004200 -380.51985 -380.51985 -0.28965133 -0.56613966 1.0730633 -1.3758776 -380.51985 0 1004300 -380.51985 -380.51985 -0.049656607 -0.060949714 -0.039846238 -0.048173868 -380.51985 0 1004400 -380.51985 -380.51985 -0.00029782657 -0.00029387126 -0.00040636743 -0.00019324101 -380.51985 0 1004500 -380.51985 -380.51985 -4.9462471e-07 -1.0926622e-06 -1.3185631e-06 9.2735115e-07 -380.51985 0 1004600 -380.51985 -380.51985 -1.6445698e-08 -7.5344676e-09 -3.000431e-08 -1.1798316e-08 -380.51985 0 1004620 -380.51985 -380.51985 -2.9475133e-08 -4.9250406e-08 -1.8175587e-08 -2.0999405e-08 -380.51985 0 Loop time of 2.14179 on 1 procs for 797 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 = -380.51823571 -380.519846633 -380.519846633 Force two-norm initial, final = 0.737905 5.03724e-11 Force max component initial, final = 0.614336 4.29898e-11 Final line search alpha, max atom move = 1 4.29898e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8116 | 1.8116 | 1.8116 | 0.0 | 84.58 Neigh | 0.18416 | 0.18416 | 0.18416 | 0.0 | 8.60 Comm | 0.038681 | 0.038681 | 0.038681 | 0.0 | 1.81 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.04 Other | | 0.1062 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 180 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004620 -380.58257 -380.58257 -382.71883 -18.645374 -517.51901 -611.99209 -380.58257 0 1004700 -380.58362 -380.58362 1.8358957 34.729367 1.7053065 -30.926987 -380.58362 0 1004800 -380.58363 -380.58363 0.41477924 0.54689334 0.24304755 0.45439682 -380.58363 0 1004900 -380.58363 -380.58363 -0.25668034 -0.35508993 -0.12794454 -0.28700656 -380.58363 0 1005000 -380.58363 -380.58363 -0.0054372498 -0.018314339 0.0053182225 -0.0033156326 -380.58363 0 1005100 -380.58363 -380.58363 0.0014736122 -0.0034361833 0.0046779562 0.0031790638 -380.58363 0 1005200 -380.58363 -380.58363 2.6910483e-05 1.3339975e-05 3.5155e-05 3.2236473e-05 -380.58363 0 1005300 -380.58363 -380.58363 -5.6082809e-08 -3.4921191e-07 3.5949937e-07 -1.7853589e-07 -380.58363 0 1005400 -380.58363 -380.58363 1.2178016e-08 7.7178995e-09 5.3138649e-09 2.3502284e-08 -380.58363 0 1005427 -380.58363 -380.58363 1.2092192e-08 1.1449257e-08 1.7610744e-08 7.2165739e-09 -380.58363 0 Loop time of 1.85477 on 1 procs for 807 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.582574579 -380.583632344 -380.583632344 Force two-norm initial, final = 0.707853 2.35939e-11 Force max component initial, final = 0.534275 1.53736e-11 Final line search alpha, max atom move = 1 1.53736e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5805 | 1.5805 | 1.5805 | 0.0 | 85.21 Neigh | 0.057743 | 0.057743 | 0.057743 | 0.0 | 3.11 Comm | 0.05022 | 0.05022 | 0.05022 | 0.0 | 2.71 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00092888 | 0.00092888 | 0.00092888 | 0.0 | 0.05 Other | | 0.1651 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1005427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005427 -380.63489 -380.63489 -258.98741 145.91823 -532.18606 -390.69441 -380.63489 0 1005500 -380.6353 -380.6353 -16.709198 -9.0204025 -13.893787 -27.213405 -380.6353 0 1005600 -380.63531 -380.63531 1.8316398 2.7897226 1.0480266 1.6571703 -380.63531 0 1005700 -380.63531 -380.63531 -0.91572929 -0.92203508 -1.1823758 -0.642777 -380.63531 0 1005800 -380.63531 -380.63531 -0.011477985 -0.085333962 0.025501365 0.025398643 -380.63531 0 1005900 -380.63531 -380.63531 -0.0006474566 -0.0016394856 0.0002370778 -0.00053996197 -380.63531 0 1006000 -380.63531 -380.63531 -1.2185658e-05 -4.8019822e-05 4.5072545e-05 -3.3609698e-05 -380.63531 0 1006100 -380.63531 -380.63531 -7.0628318e-07 -1.1411647e-07 -7.0032761e-07 -1.3044055e-06 -380.63531 0 1006200 -380.63531 -380.63531 -5.8749009e-08 -4.9298119e-08 -7.0840151e-08 -5.6108756e-08 -380.63531 0 1006279 -380.63531 -380.63531 -1.603256e-09 -1.6796112e-09 -3.5789051e-09 4.4874833e-10 -380.63531 0 Loop time of 3.01333 on 1 procs for 852 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 = -380.634890656 -380.635308788 -380.635308788 Force two-norm initial, final = 0.593007 3.98009e-12 Force max component initial, final = 0.464488 3.12404e-12 Final line search alpha, max atom move = 1 3.12404e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6772 | 2.6772 | 2.6772 | 0.0 | 88.84 Neigh | 0.072535 | 0.072535 | 0.072535 | 0.0 | 2.41 Comm | 0.050816 | 0.050816 | 0.050816 | 0.0 | 1.69 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.0010536 | 0.0010536 | 0.0010536 | 0.0 | 0.03 Other | | 0.2116 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 Neighbor list builds = 40 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006279 -380.66454 -380.66454 -101.09178 371.19742 -498.48871 -175.98405 -380.66454 0 1006300 -380.66473 -380.66473 -19.242211 9.6744109 -54.501815 -12.899228 -380.66473 0 1006400 -380.66474 -380.66474 -2.8586039 -3.49334 -1.2647001 -3.8177717 -380.66474 0 1006500 -380.66474 -380.66474 -0.12668861 -0.60280306 -0.15032262 0.37305985 -380.66474 0 1006600 -380.66474 -380.66474 -1.5242039 -2.4605264 -3.9416062 1.8295209 -380.66474 0 1006700 -380.66474 -380.66474 0.015621284 0.031784428 -0.012914527 0.027993952 -380.66474 0 1006800 -380.66474 -380.66474 -0.00072474938 -0.0049368161 0.0069801227 -0.0042175547 -380.66474 0 1006900 -380.66474 -380.66474 -0.00046791108 0.011651148 -0.01178405 -0.0012708308 -380.66474 0 1007000 -380.66474 -380.66474 -3.6602101e-06 -6.9917504e-06 -4.6901118e-05 4.2912238e-05 -380.66474 0 1007010 -380.66474 -380.66474 -0.0004528654 -0.00047085502 -0.00045854688 -0.0004291943 -380.66474 0 Loop time of 2.10706 on 1 procs for 731 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 = -380.664535707 -380.66474014 -380.66474014 Force two-norm initial, final = 0.564234 7.12147e-07 Force max component initial, final = 0.435008 4.10729e-07 Final line search alpha, max atom move = 1 4.10729e-07 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.896 | 1.896 | 1.896 | 0.0 | 89.98 Neigh | 0.039714 | 0.039714 | 0.039714 | 0.0 | 1.88 Comm | 0.032422 | 0.032422 | 0.032422 | 0.0 | 1.54 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.00098991 | 0.00098991 | 0.00098991 | 0.0 | 0.05 Other | | 0.1378 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1007010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007010 -380.66678 -380.66678 56.801094 570.81229 -434.05217 33.643155 -380.66678 0 1007100 -380.66698 -380.66698 1.4437084 2.7506289 -0.60432374 2.1848199 -380.66698 0 1007200 -380.66698 -380.66698 0.081049389 0.13142456 -0.0057604231 0.11748403 -380.66698 0 1007300 -380.66698 -380.66698 0.0074176368 0.0057183951 0.0063580473 0.010176468 -380.66698 0 1007400 -380.66698 -380.66698 9.2949285e-06 0.00018046221 0.00015677734 -0.00030935476 -380.66698 0 1007500 -380.66698 -380.66698 2.343706e-07 3.9416659e-07 -3.0353039e-08 3.3929825e-07 -380.66698 0 1007600 -380.66698 -380.66698 -3.729142e-09 -8.4334593e-08 -4.2663886e-08 1.1581105e-07 -380.66698 0 1007672 -380.66698 -380.66698 -1.2315938e-09 -7.3232664e-11 -2.2366519e-09 -1.3848968e-09 -380.66698 0 Loop time of 2.0093 on 1 procs for 662 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 = -380.666781123 -380.666977382 -380.666977382 Force two-norm initial, final = 0.62659 3.34549e-12 Force max component initial, final = 0.498089 1.95249e-12 Final line search alpha, max atom move = 1 1.95249e-12 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7705 | 1.7705 | 1.7705 | 0.0 | 88.12 Neigh | 0.026314 | 0.026314 | 0.026314 | 0.0 | 1.31 Comm | 0.045118 | 0.045118 | 0.045118 | 0.0 | 2.25 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.04 Other | | 0.1664 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 1007672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007672 -380.64023 -380.64023 186.94085 679.9702 -355.99657 236.84891 -380.64023 0 1007700 -380.64054 -380.64054 5.9531256 -16.239608 10.894821 23.204164 -380.64054 0 1007800 -380.64055 -380.64055 3.6127276 0.86070936 -0.1396802 10.117154 -380.64055 0 1007900 -380.64055 -380.64055 0.36367259 0.71847434 0.43950608 -0.066962653 -380.64055 0 1008000 -380.64055 -380.64055 0.008187738 0.0098800711 0.0025619871 0.012121156 -380.64055 0 1008076 -380.64055 -380.64055 0.00010049978 -0.00059660523 -0.00081493188 0.0017130364 -380.64055 0 Loop time of 1.00013 on 1 procs for 404 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 = -380.640227355 -380.640552207 -380.640552207 Force two-norm initial, final = 0.701828 2.45344e-06 Force max component initial, final = 0.593362 1.49494e-06 Final line search alpha, max atom move = 1 1.49494e-06 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85409 | 0.85409 | 0.85409 | 0.0 | 85.40 Neigh | 0.046148 | 0.046148 | 0.046148 | 0.0 | 4.61 Comm | 0.020489 | 0.020489 | 0.020489 | 0.0 | 2.05 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.05 Other | | 0.07874 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1008076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008076 -380.58515 -380.58515 257.1363 648.41903 -284.0113 407.00116 -380.58515 0 1008100 -380.58567 -380.58567 -54.077198 -55.329952 -72.174998 -34.726644 -380.58567 0 1008200 -380.58571 -380.58571 0.096548697 0.39443275 -0.48319114 0.37840448 -380.58571 0 1008300 -380.58571 -380.58571 0.0050622782 0.0040775966 0.018456099 -0.0073468614 -380.58571 0 1008400 -380.58571 -380.58571 -0.0023329975 -0.0027006776 -0.0018559691 -0.0024423458 -380.58571 0 1008500 -380.58571 -380.58571 -1.2912991e-06 5.1357e-06 -9.5773818e-06 5.6778468e-07 -380.58571 0 1008600 -380.58571 -380.58571 7.4657622e-09 -1.0449226e-08 2.6742723e-08 6.10379e-09 -380.58571 0 1008625 -380.58571 -380.58571 -1.6686713e-08 -7.8347438e-08 -4.4869911e-10 2.8735998e-08 -380.58571 0 Loop time of 1.45246 on 1 procs for 549 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 = -380.585145905 -380.585714002 -380.585714002 Force two-norm initial, final = 0.71532 7.3599e-11 Force max component initial, final = 0.565899 6.83628e-11 Final line search alpha, max atom move = 1 6.83628e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2332 | 1.2332 | 1.2332 | 0.0 | 84.91 Neigh | 0.044145 | 0.044145 | 0.044145 | 0.0 | 3.04 Comm | 0.048399 | 0.048399 | 0.048399 | 0.0 | 3.33 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.05 Other | | 0.1258 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1008625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008625 -380.50275 -380.50275 255.83084 481.22954 -240.42303 526.68602 -380.50275 0 1008700 -380.50362 -380.50362 -17.760866 -26.477562 -13.395191 -13.409844 -380.50362 0 1008800 -380.50363 -380.50363 -3.4902956 -7.6806667 -4.3100859 1.519866 -380.50363 0 1008900 -380.50363 -380.50363 0.45248885 -0.85837151 0.36233484 1.8535032 -380.50363 0 1009000 -380.50363 -380.50363 -0.02730252 -0.025151815 -0.020633305 -0.03612244 -380.50363 0 1009028 -380.50363 -380.50363 0.09773777 0.13566806 0.039526524 0.11801873 -380.50363 0 Loop time of 1.25219 on 1 procs for 403 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.502750801 -380.503633561 -380.503633561 Force two-norm initial, final = 0.662841 0.000160917 Force max component initial, final = 0.45974 0.000118416 Final line search alpha, max atom move = 1 0.000118416 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0545 | 1.0545 | 1.0545 | 0.0 | 84.21 Neigh | 0.10728 | 0.10728 | 0.10728 | 0.0 | 8.57 Comm | 0.025845 | 0.025845 | 0.025845 | 0.0 | 2.06 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.05 Other | | 0.06387 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 122 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009028 -380.3946 -380.3946 187.63184 212.21554 -233.86655 584.54653 -380.3946 0 1009100 -380.39574 -380.39574 18.128281 27.268451 9.9606786 17.155713 -380.39574 0 1009200 -380.39576 -380.39576 -0.32139965 -0.98548517 -0.51646434 0.53775056 -380.39576 0 1009300 -380.39576 -380.39576 -0.77450922 -0.44743353 -0.87558769 -1.0005064 -380.39576 0 1009400 -380.39576 -380.39576 -0.032286587 0.043646089 -0.077581129 -0.062924721 -380.39576 0 1009500 -380.39576 -380.39576 -0.015521953 -0.044785801 0.0031788443 -0.0049589025 -380.39576 0 1009600 -380.39576 -380.39576 -0.0037014606 -0.0033849981 -0.0092296721 0.0015102885 -380.39576 0 1009700 -380.39576 -380.39576 -5.8396499e-05 -0.00010717837 -6.1782973e-05 -6.2281597e-06 -380.39576 0 1009800 -380.39576 -380.39576 -1.6331273e-07 -1.6673793e-07 -1.4009618e-07 -1.831041e-07 -380.39576 0 1009801 -380.39576 -380.39576 7.4966976e-08 -2.4999881e-07 8.6144873e-07 -3.86549e-07 -380.39576 0 Loop time of 2.63239 on 1 procs for 773 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 = -380.394603535 -380.395757314 -380.395757314 Force two-norm initial, final = 0.589209 8.56917e-10 Force max component initial, final = 0.510341 7.52366e-10 Final line search alpha, max atom move = 1 7.52366e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3018 | 2.3018 | 2.3018 | 0.0 | 87.44 Neigh | 0.030533 | 0.030533 | 0.030533 | 0.0 | 1.16 Comm | 0.070899 | 0.070899 | 0.070899 | 0.0 | 2.69 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.03 Other | | 0.2281 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5914 ave 5914 max 5914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 Neighbor list builds = 45 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 : 1009801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009801 -380.26339 -380.26339 121.84778 -48.883715 -205.97655 620.4036 -380.26339 0 1009900 -380.26494 -380.26494 -2.2741489 -20.335633 -8.8023419 22.315528 -380.26494 0 1010000 -380.26494 -380.26494 -0.30282971 -2.5054167 2.0686923 -0.47176471 -380.26494 0 1010100 -380.26494 -380.26494 0.16385276 0.2059838 0.18691092 0.098663557 -380.26494 0 1010176 -380.26494 -380.26494 0.0017490414 0.003663622 0.0024064691 -0.00082296691 -380.26494 0 Loop time of 0.688517 on 1 procs for 375 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 = -380.263391442 -380.26494438 -380.26494438 Force two-norm initial, final = 0.585471 6.76511e-06 Force max component initial, final = 0.541729 3.19974e-06 Final line search alpha, max atom move = 1 3.19974e-06 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57365 | 0.57365 | 0.57365 | 0.0 | 83.32 Neigh | 0.053729 | 0.053729 | 0.053729 | 0.0 | 7.80 Comm | 0.017247 | 0.017247 | 0.017247 | 0.0 | 2.50 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.06 Other | | 0.04341 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 1010176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010176 -380.11444 -380.11444 67.658304 -272.2336 -174.13062 649.33914 -380.11444 0 1010200 -380.11649 -380.11649 4.6636324 24.897685 7.4302017 -18.33699 -380.11649 0 1010300 -380.1167 -380.1167 -5.3595718 -3.0339853 -13.120335 0.075604883 -380.1167 0 1010400 -380.1167 -380.1167 0.36183588 0.32681507 0.16294816 0.59574441 -380.1167 0 1010500 -380.1167 -380.1167 -0.090748916 -0.11408205 -0.21599679 0.057832086 -380.1167 0 1010600 -380.1167 -380.1167 0.0026448363 0.025904104 -0.016494863 -0.0014747321 -380.1167 0 1010620 -380.1167 -380.1167 0.00086214147 0.040654873 -0.027740922 -0.010327527 -380.1167 0 Loop time of 0.927361 on 1 procs for 444 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 = -380.114444825 -380.11670423 -380.11670423 Force two-norm initial, final = 0.650834 4.46671e-05 Force max component initial, final = 0.567069 3.55174e-05 Final line search alpha, max atom move = 1 3.55174e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76971 | 0.76971 | 0.76971 | 0.0 | 83.00 Neigh | 0.071867 | 0.071867 | 0.071867 | 0.0 | 7.75 Comm | 0.021779 | 0.021779 | 0.021779 | 0.0 | 2.35 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.01 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.06 Other | | 0.06333 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1010620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010620 -379.95461 -379.95461 22.971453 -432.94487 -158.53139 660.39062 -379.95461 0 1010700 -379.95767 -379.95767 38.930653 32.207279 47.865563 36.719116 -379.95767 0 1010800 -379.95774 -379.95774 -0.96421956 4.555342 7.3513074 -14.799308 -379.95774 0 1010900 -379.95774 -379.95774 -0.42809863 -2.1502228 -0.95165505 1.817582 -379.95774 0 1011000 -379.95775 -379.95775 -3.9761541 -2.3873426 -4.9400513 -4.6010684 -379.95775 0 1011100 -379.95775 -379.95775 0.0021355231 0.0046775906 0.00088105862 0.00084791996 -379.95775 0 1011200 -379.95775 -379.95775 -0.0012056562 -0.0012748597 -0.001330416 -0.001011693 -379.95775 0 1011300 -379.95775 -379.95775 -3.1697099e-06 -2.3433066e-06 -2.4662981e-06 -4.699525e-06 -379.95775 0 1011361 -379.95775 -379.95775 1.5350864e-08 2.136602e-07 -1.94203e-07 2.6595393e-08 -379.95775 0 Loop time of 1.46536 on 1 procs for 741 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 = -379.954614401 -379.957745562 -379.957745562 Force two-norm initial, final = 0.725153 6.38563e-10 Force max component initial, final = 0.576796 1.86707e-10 Final line search alpha, max atom move = 1 1.86707e-10 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.201 | 1.201 | 1.201 | 0.0 | 81.96 Neigh | 0.13974 | 0.13974 | 0.13974 | 0.0 | 9.54 Comm | 0.037078 | 0.037078 | 0.037078 | 0.0 | 2.53 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.06 Other | | 0.08648 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 Neighbor list builds = 193 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011361 -379.79207 -379.79207 31.794463 -434.46368 -119.73595 649.58301 -379.79207 0 1011400 -379.79573 -379.79573 -33.701631 -43.276752 -42.233994 -15.594148 -379.79573 0 1011500 -379.79592 -379.79592 -3.3250664 6.920813 -29.127087 12.231075 -379.79592 0 1011600 -379.79592 -379.79592 0.20416991 0.1507391 -0.066199329 0.52796995 -379.79592 0 1011700 -379.79592 -379.79592 0.064883009 -0.073431619 0.041409608 0.22667104 -379.79592 0 1011800 -379.79592 -379.79592 7.3085414e-05 1.3760783e-05 0.00014206081 6.3434649e-05 -379.79592 0 1011900 -379.79592 -379.79592 8.8671824e-09 -5.4547585e-07 -4.1287398e-07 9.8495138e-07 -379.79592 0 1011978 -379.79592 -379.79592 4.1075683e-08 7.2621364e-08 -3.0470686e-08 8.107637e-08 -379.79592 0 Loop time of 2.10701 on 1 procs for 617 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 = -379.792066451 -379.795921505 -379.795921505 Force two-norm initial, final = 0.717613 9.92326e-11 Force max component initial, final = 0.567444 7.08055e-11 Final line search alpha, max atom move = 1 7.08055e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8231 | 1.8231 | 1.8231 | 0.0 | 86.52 Neigh | 0.079016 | 0.079016 | 0.079016 | 0.0 | 3.75 Comm | 0.05654 | 0.05654 | 0.05654 | 0.0 | 2.68 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.03 Other | | 0.1475 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1011978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011978 -379.82855 -379.82855 -46.79055 -40.640171 61.003934 -160.73541 -379.82855 0 1012000 -379.82869 -379.82869 -50.389383 -16.194145 -78.347872 -56.626132 -379.82869 0 1012100 -379.82871 -379.82871 0.34191895 -2.3749105 6.6539661 -3.2532987 -379.82871 0 1012200 -379.82871 -379.82871 0.68769687 0.2947094 1.788945 -0.020563762 -379.82871 0 1012300 -379.82871 -379.82871 -0.45435482 -0.6488113 0.38780501 -1.1020582 -379.82871 0 1012400 -379.82871 -379.82871 0.11796801 0.36403199 -0.02570777 0.015579816 -379.82871 0 1012500 -379.82871 -379.82871 0.0070795147 0.01863002 0.00050651844 0.0021020052 -379.82871 0 1012600 -379.82871 -379.82871 0.00029165642 0.00053393123 9.7611455e-05 0.00024342658 -379.82871 0 1012700 -379.82871 -379.82871 -3.2997043e-07 -4.8030442e-07 -2.5379851e-07 -2.5580837e-07 -379.82871 0 1012773 -379.82871 -379.82871 4.4771023e-08 6.5809048e-08 3.2383683e-08 3.6120339e-08 -379.82871 0 Loop time of 2.13135 on 1 procs for 795 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.828546678 -379.828712411 -379.828712411 Force two-norm initial, final = 0.159048 7.6032e-11 Force max component initial, final = 0.140441 5.74967e-11 Final line search alpha, max atom move = 1 5.74967e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9153 | 1.9153 | 1.9153 | 0.0 | 89.86 Neigh | 0.027127 | 0.027127 | 0.027127 | 0.0 | 1.27 Comm | 0.031517 | 0.031517 | 0.031517 | 0.0 | 1.48 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 0.05 Other | | 0.1563 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 1012773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012773 -379.67229 -379.67229 52.263901 -373.52345 -75.854462 606.16961 -379.67229 0 1012800 -379.67562 -379.67562 72.886743 79.691676 45.60102 93.367533 -379.67562 0 1012900 -379.67596 -379.67596 -7.7267186 -10.551688 -3.6282259 -9.0002422 -379.67596 0 1013000 -379.67597 -379.67597 1.1893443 1.1531216 5.4868055 -3.0718943 -379.67597 0 1013100 -379.67597 -379.67597 1.6630169 2.5736781 1.0959669 1.3194057 -379.67597 0 1013183 -379.67597 -379.67597 -0.014865075 -0.06105332 -0.0080705603 0.024528655 -379.67597 0 Loop time of 1.12147 on 1 procs for 410 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 = -379.672290996 -379.675968213 -379.675968213 Force two-norm initial, final = 0.654506 8.5388e-05 Force max component initial, final = 0.5296 5.33694e-05 Final line search alpha, max atom move = 1 5.33694e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89326 | 0.89326 | 0.89326 | 0.0 | 79.65 Neigh | 0.11702 | 0.11702 | 0.11702 | 0.0 | 10.43 Comm | 0.035494 | 0.035494 | 0.035494 | 0.0 | 3.16 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.04 Other | | 0.07513 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 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 : 1013183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013183 -379.53064 -379.53064 113.81526 -258.27173 -7.6401957 607.35769 -379.53064 0 1013200 -379.53386 -379.53386 -40.489497 -50.449461 193.5579 -264.57693 -379.53386 0 1013300 -379.53463 -379.53463 5.0848709 -15.002655 -12.253498 42.510766 -379.53463 0 1013400 -379.53465 -379.53465 0.4968768 1.3315878 0.49760179 -0.33855924 -379.53465 0 1013500 -379.53465 -379.53465 0.74779626 1.3589492 2.1240082 -1.2395687 -379.53465 0 1013600 -379.53465 -379.53465 -1.1596055 -1.3706414 -0.39847803 -1.7096971 -379.53465 0 1013700 -379.53465 -379.53465 -0.19969998 -0.28030373 -0.27492979 -0.043866405 -379.53465 0 1013800 -379.53465 -379.53465 -0.14754835 -0.079649955 0.0038481276 -0.36684323 -379.53465 0 1013900 -379.53465 -379.53465 -0.12219284 0.28506463 -0.020490065 -0.63115308 -379.53465 0 1014000 -379.53465 -379.53465 0.0024373834 -0.0070959395 0.0096123496 0.0047957402 -379.53465 0 1014100 -379.53465 -379.53465 0.0012473365 0.0015511331 0.0012631256 0.00092775084 -379.53465 0 1014158 -379.53465 -379.53465 0.00041004405 0.00012340438 0.00048093424 0.00062579351 -379.53465 0 Loop time of 2.64232 on 1 procs for 975 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 = -379.530635049 -379.534654844 -379.534654844 Force two-norm initial, final = 0.608528 7.17079e-07 Force max component initial, final = 0.530764 5.46817e-07 Final line search alpha, max atom move = 1 5.46817e-07 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2664 | 2.2664 | 2.2664 | 0.0 | 85.77 Neigh | 0.10211 | 0.10211 | 0.10211 | 0.0 | 3.86 Comm | 0.069872 | 0.069872 | 0.069872 | 0.0 | 2.64 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.01 Modify | 0.0012238 | 0.0012238 | 0.0012238 | 0.0 | 0.05 Other | | 0.2024 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 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 : 1014158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014158 -379.40879 -379.40879 166.81822 -160.73296 42.995074 618.19255 -379.40879 0 1014200 -379.41267 -379.41267 10.506077 -28.877734 85.011899 -24.615933 -379.41267 0 1014300 -379.4129 -379.4129 5.3243582 2.0777322 4.3365698 9.5587726 -379.4129 0 1014400 -379.4129 -379.4129 -0.49219322 -0.91521739 -0.55934521 -0.002017068 -379.4129 0 1014500 -379.4129 -379.4129 0.13633406 0.098010308 -1.0085297 1.3195216 -379.4129 0 1014600 -379.4129 -379.4129 0.018908405 0.061318565 0.011615241 -0.016208592 -379.4129 0 1014700 -379.4129 -379.4129 -5.2481209e-05 0.00028209494 0.0022761503 -0.0027156889 -379.4129 0 1014800 -379.4129 -379.4129 8.1321395e-05 6.739704e-05 0.00034439577 -0.00016782863 -379.4129 0 1014900 -379.4129 -379.4129 -1.2067345e-07 2.0386531e-06 -1.0274123e-06 -1.3732611e-06 -379.4129 0 1015000 -379.4129 -379.4129 -1.1743466e-07 -1.4992986e-07 -1.8208707e-08 -1.8416541e-07 -379.4129 0 1015024 -379.4129 -379.4129 3.8318298e-09 5.602856e-09 2.0959747e-09 3.7966586e-09 -379.4129 0 Loop time of 3.05522 on 1 procs for 866 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.408789836 -379.412902326 -379.412902326 Force two-norm initial, final = 0.588753 7.02624e-12 Force max component initial, final = 0.540417 4.90087e-12 Final line search alpha, max atom move = 1 4.90087e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6977 | 2.6977 | 2.6977 | 0.0 | 88.30 Neigh | 0.11167 | 0.11167 | 0.11167 | 0.0 | 3.66 Comm | 0.061588 | 0.061588 | 0.061588 | 0.0 | 2.02 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.0011716 | 0.0011716 | 0.0011716 | 0.0 | 0.04 Other | | 0.1829 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35867 ave 35867 max 35867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35867 Ave neighs/atom = 309.198 Neighbor list builds = 61 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015024 -379.31291 -379.31291 187.48548 -130.82461 72.438844 620.84221 -379.31291 0 1015100 -379.31647 -379.31647 -146.55117 -120.5188 -188.69619 -130.43853 -379.31647 0 1015200 -379.31666 -379.31666 -4.3301451 -5.1595657 -6.2188473 -1.6120223 -379.31666 0 1015300 -379.31666 -379.31666 5.7340089 6.9390477 3.6761794 6.5867996 -379.31666 0 1015400 -379.31666 -379.31666 -1.5109801 -1.4291036 0.37607492 -3.4799115 -379.31666 0 1015500 -379.31666 -379.31666 -0.10488014 -0.31657025 0.13225884 -0.13032902 -379.31666 0 1015600 -379.31666 -379.31666 -0.01663444 -0.029008664 0.01820993 -0.039104587 -379.31666 0 1015700 -379.31666 -379.31666 -0.022221535 0.036996829 -0.039836327 -0.063825107 -379.31666 0 1015800 -379.31666 -379.31666 -0.0002979796 -2.2642711e-05 6.141599e-05 -0.00093271208 -379.31666 0 1015900 -379.31666 -379.31666 -0.00012890063 -5.0748239e-05 -0.00035379666 1.7843018e-05 -379.31666 0 1016000 -379.31666 -379.31666 -7.6064833e-06 -8.7083296e-06 -4.7506096e-06 -9.3605108e-06 -379.31666 0 1016081 -379.31666 -379.31666 2.3612917e-09 1.4291872e-08 1.3299291e-10 -7.3409898e-09 -379.31666 0 Loop time of 2.98347 on 1 procs for 1057 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 = -379.312910686 -379.316664625 -379.316664625 Force two-norm initial, final = 0.58035 2.10114e-11 Force max component initial, final = 0.542973 1.25071e-11 Final line search alpha, max atom move = 1 1.25071e-11 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5748 | 2.5748 | 2.5748 | 0.0 | 86.30 Neigh | 0.090029 | 0.090029 | 0.090029 | 0.0 | 3.02 Comm | 0.050659 | 0.050659 | 0.050659 | 0.0 | 1.70 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.0013719 | 0.0013719 | 0.0013719 | 0.0 | 0.05 Other | | 0.2663 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35860 ave 35860 max 35860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35860 Ave neighs/atom = 309.138 Neighbor list builds = 122 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016081 -379.24419 -379.24419 117.83268 -272.64225 75.328364 550.81192 -379.24419 0 1016100 -379.2462 -379.2462 -48.838954 79.868979 -67.174621 -159.21122 -379.2462 0 1016200 -379.24665 -379.24665 14.033334 22.158144 24.4105 -4.4686422 -379.24665 0 1016300 -379.24666 -379.24666 -1.0796686 -1.7350978 -1.1579083 -0.34599961 -379.24666 0 1016400 -379.24666 -379.24666 0.86031367 1.8471107 1.321854 -0.58802368 -379.24666 0 1016500 -379.24666 -379.24666 -0.0093264023 -0.010670899 1.4125324e-05 -0.017322434 -379.24666 0 1016600 -379.24666 -379.24666 0.0033696857 0.0019429394 0.0033711885 0.0047949292 -379.24666 0 1016654 -379.24666 -379.24666 -0.001355186 -0.0012939417 -0.0014541012 -0.0013175152 -379.24666 0 Loop time of 2.0388 on 1 procs for 573 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.244191241 -379.246661025 -379.246661025 Force two-norm initial, final = 0.553539 2.13506e-06 Force max component initial, final = 0.481961 1.27269e-06 Final line search alpha, max atom move = 1 1.27269e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7248 | 1.7248 | 1.7248 | 0.0 | 84.60 Neigh | 0.17174 | 0.17174 | 0.17174 | 0.0 | 8.42 Comm | 0.031402 | 0.031402 | 0.031402 | 0.0 | 1.54 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.04 Other | | 0.1099 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 Neighbor list builds = 118 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016654 -379.19766 -379.19766 12.102979 -418.96367 43.811021 411.46158 -379.19766 0 1016700 -379.19865 -379.19865 10.923948 76.35154 91.659763 -135.23946 -379.19865 0 1016800 -379.19877 -379.19877 -0.17624222 0.32156243 0.62576276 -1.4760518 -379.19877 0 1016900 -379.19877 -379.19877 0.19221134 0.3967909 -0.36912104 0.54896415 -379.19877 0 1017000 -379.19877 -379.19877 0.11763517 0.10993592 0.14382464 0.099144943 -379.19877 0 1017100 -379.19877 -379.19877 0.0017747282 0.0019139664 0.0015757969 0.0018344215 -379.19877 0 1017200 -379.19877 -379.19877 4.6885655e-07 4.5575805e-07 1.3554886e-08 9.3725672e-07 -379.19877 0 1017300 -379.19877 -379.19877 -1.7793012e-08 -4.7706665e-08 -3.6317427e-08 3.0645056e-08 -379.19877 0 1017400 -379.19877 -379.19877 -2.0129037e-08 -1.8732047e-09 -6.0776868e-08 2.2629617e-09 -379.19877 0 1017408 -379.19877 -379.19877 -1.0682763e-08 -1.7814491e-08 -1.9384249e-09 -1.2295372e-08 -379.19877 0 Loop time of 2.51994 on 1 procs for 754 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 = -379.197655835 -379.198768326 -379.198768326 Force two-norm initial, final = 0.519485 2.20719e-11 Force max component initial, final = 0.366733 1.56012e-11 Final line search alpha, max atom move = 1 1.56012e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2602 | 2.2602 | 2.2602 | 0.0 | 89.69 Neigh | 0.065762 | 0.065762 | 0.065762 | 0.0 | 2.61 Comm | 0.047017 | 0.047017 | 0.047017 | 0.0 | 1.87 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.04 Other | | 0.1458 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35798 ave 35798 max 35798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35798 Ave neighs/atom = 308.603 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 : 1017408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017408 -379.17107 -379.17107 -8.8936361 -299.10256 0.84131202 271.58034 -379.17107 0 1017500 -379.17148 -379.17148 4.7508905 2.6112213 8.1180063 3.523444 -379.17148 0 1017600 -379.17148 -379.17148 -0.032347243 1.0872952 -1.4529439 0.26860703 -379.17148 0 1017700 -379.17148 -379.17148 0.49153922 0.27943458 0.50634371 0.68883938 -379.17148 0 1017800 -379.17148 -379.17148 0.0052489131 -0.003237351 0.0070786321 0.011905458 -379.17148 0 1017900 -379.17148 -379.17148 0.0017851528 -0.00039259007 0.0027699072 0.0029781412 -379.17148 0 1018000 -379.17148 -379.17148 -4.1576736e-05 0.00023348598 -4.9687021e-05 -0.00030852917 -379.17148 0 1018018 -379.17148 -379.17148 1.9121555e-05 5.5454581e-05 2.3826077e-05 -2.1915994e-05 -379.17148 0 Loop time of 1.53554 on 1 procs for 610 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 = -379.171074334 -379.171483009 -379.171483009 Force two-norm initial, final = 0.355413 5.84984e-08 Force max component initial, final = 0.261867 4.85652e-08 Final line search alpha, max atom move = 1 4.85652e-08 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3609 | 1.3609 | 1.3609 | 0.0 | 88.63 Neigh | 0.033371 | 0.033371 | 0.033371 | 0.0 | 2.17 Comm | 0.043731 | 0.043731 | 0.043731 | 0.0 | 2.85 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.05 Other | | 0.09661 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 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 : 1018018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018018 -379.16557 -379.16557 20.025748 -45.172061 -9.1987846 114.44809 -379.16557 0 1018100 -379.16565 -379.16565 13.485609 16.738743 17.991902 5.7261821 -379.16565 0 1018200 -379.16566 -379.16566 7.8989041 6.0372334 15.125336 2.5341429 -379.16566 0 1018300 -379.16566 -379.16566 -0.45081781 -0.39770966 -0.4777042 -0.47703956 -379.16566 0 1018398 -379.16566 -379.16566 -0.029711207 -0.039253975 -0.032711971 -0.017167675 -379.16566 0 Loop time of 0.986351 on 1 procs for 380 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 = -379.165572372 -379.165658242 -379.165658242 Force two-norm initial, final = 0.109118 6.93285e-05 Force max component initial, final = 0.100211 3.43737e-05 Final line search alpha, max atom move = 1 3.43737e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83246 | 0.83246 | 0.83246 | 0.0 | 84.40 Neigh | 0.089173 | 0.089173 | 0.089173 | 0.0 | 9.04 Comm | 0.017463 | 0.017463 | 0.017463 | 0.0 | 1.77 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.05 Other | | 0.04671 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35826 ave 35826 max 35826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35826 Ave neighs/atom = 308.845 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 : 1018398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018398 -379.18148 -379.18148 46.571019 220.82141 -4.2158256 -76.892527 -379.18148 0 1018400 -379.18149 -379.18149 -7.1351784 -15.92376 -21.164074 15.682299 -379.18149 0 1018500 -379.18156 -379.18156 -2.396985 0.63103855 -3.2139114 -4.6080821 -379.18156 0 1018600 -379.18157 -379.18157 -0.063416871 0.24108016 0.55439298 -0.98572375 -379.18157 0 1018700 -379.18157 -379.18157 -0.096045332 -0.14965731 -0.14582124 0.0073425571 -379.18157 0 1018800 -379.18157 -379.18157 -0.10931662 -0.050236862 -0.090622633 -0.18709038 -379.18157 0 1018900 -379.18157 -379.18157 -0.0013594389 -0.00010256574 -0.0017667683 -0.0022089827 -379.18157 0 1019000 -379.18157 -379.18157 -0.0021741916 -0.003244489 -0.0002610394 -0.0030170465 -379.18157 0 1019100 -379.18157 -379.18157 -2.0891485e-05 -1.0832298e-05 -3.8988986e-05 -1.285317e-05 -379.18157 0 1019135 -379.18157 -379.18157 1.1700522e-06 1.453041e-05 -3.9769747e-06 -7.0432785e-06 -379.18157 0 Loop time of 1.4058 on 1 procs for 737 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.181475003 -379.181566578 -379.181566578 Force two-norm initial, final = 0.205441 1.65566e-08 Force max component initial, final = 0.193362 1.27219e-08 Final line search alpha, max atom move = 1 1.27219e-08 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2339 | 1.2339 | 1.2339 | 0.0 | 87.77 Neigh | 0.030045 | 0.030045 | 0.030045 | 0.0 | 2.14 Comm | 0.037016 | 0.037016 | 0.037016 | 0.0 | 2.63 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.05 Other | | 0.1039 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 1019135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019135 -379.21794 -379.21794 25.352561 397.25985 -17.446968 -303.7552 -379.21794 0 1019200 -379.21849 -379.21849 -47.118356 -48.785226 -39.60775 -52.962092 -379.21849 0 1019300 -379.21851 -379.21851 1.1633089 1.0332675 0.38825629 2.0684028 -379.21851 0 1019400 -379.21852 -379.21852 -2.5267427 -3.2682867 -0.17251021 -4.1394312 -379.21852 0 1019500 -379.21852 -379.21852 0.036508878 0.85445177 0.07672484 -0.82164997 -379.21852 0 1019600 -379.21852 -379.21852 -4.334755e-05 0.0054301449 0.0013931031 -0.0069532907 -379.21852 0 1019700 -379.21852 -379.21852 8.6459476e-06 0.0026942663 -0.00021384519 -0.0024544833 -379.21852 0 1019800 -379.21852 -379.21852 1.8431501e-05 0.000279179 8.5629119e-06 -0.00023244741 -379.21852 0 1019900 -379.21852 -379.21852 1.0539497e-08 1.7997268e-07 -1.1512871e-07 -3.3225484e-08 -379.21852 0 1020000 -379.21852 -379.21852 9.7195595e-08 4.4058482e-08 1.5320405e-07 9.4324249e-08 -379.21852 0 1020079 -379.21852 -379.21852 2.9456806e-09 3.5956888e-09 1.2506797e-09 3.9906731e-09 -379.21852 0 Loop time of 2.3786 on 1 procs for 944 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 = -379.217935349 -379.218517826 -379.218517826 Force two-norm initial, final = 0.440383 7.96182e-12 Force max component initial, final = 0.347861 3.49504e-12 Final line search alpha, max atom move = 1 3.49504e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0948 | 2.0948 | 2.0948 | 0.0 | 88.07 Neigh | 0.058081 | 0.058081 | 0.058081 | 0.0 | 2.44 Comm | 0.041775 | 0.041775 | 0.041775 | 0.0 | 1.76 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.0011394 | 0.0011394 | 0.0011394 | 0.0 | 0.05 Other | | 0.1826 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 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 : 1020079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020079 -379.27528 -379.27528 -84.925904 363.20286 -53.206146 -564.77443 -379.27528 0 1020100 -379.27675 -379.27675 158.64274 50.564289 161.84188 263.52207 -379.27675 0 1020200 -379.27729 -379.27729 -14.935431 1.8581544 -23.004622 -23.659826 -379.27729 0 1020300 -379.27731 -379.27731 -3.9309283 -7.417559 -1.1408911 -3.2343348 -379.27731 0 1020400 -379.27731 -379.27731 4.5401371 5.6179251 4.6123958 3.3900903 -379.27731 0 1020500 -379.27731 -379.27731 0.010802877 0.027926439 -0.0018984405 0.0063806328 -379.27731 0 1020600 -379.27731 -379.27731 0.033578488 -0.09851532 0.034176521 0.16507426 -379.27731 0 1020700 -379.27731 -379.27731 0.0050427258 0.0046827348 0.016913004 -0.0064675613 -379.27731 0 1020732 -379.27731 -379.27731 0.0018077232 0.0026798306 0.00023233406 0.0025110049 -379.27731 0 Loop time of 1.3335 on 1 procs for 653 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 = -379.275280506 -379.277312072 -379.277312072 Force two-norm initial, final = 0.596457 3.79682e-06 Force max component initial, final = 0.494495 2.34504e-06 Final line search alpha, max atom move = 1 2.34504e-06 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1175 | 1.1175 | 1.1175 | 0.0 | 83.80 Neigh | 0.070913 | 0.070913 | 0.070913 | 0.0 | 5.32 Comm | 0.041661 | 0.041661 | 0.041661 | 0.0 | 3.12 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.05 Other | | 0.1025 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 1020732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020732 -379.35923 -379.35923 -263.18769 110.8926 -72.374895 -828.08077 -379.35923 0 1020800 -379.36357 -379.36357 -13.913445 1.5726326 -32.464811 -10.848156 -379.36357 0 1020900 -379.36384 -379.36384 -6.786365 -8.8013469 -7.233701 -4.324047 -379.36384 0 1021000 -379.36384 -379.36384 3.0585856 2.2946414 2.8621259 4.0189896 -379.36384 0 1021100 -379.36384 -379.36384 0.083992212 0.31342461 -0.31830003 0.25685205 -379.36384 0 1021200 -379.36384 -379.36384 0.0090781375 0.035574024 -0.042415488 0.034075876 -379.36384 0 1021300 -379.36384 -379.36384 0.00032907692 0.00036608218 0.00033706079 0.0002840878 -379.36384 0 Loop time of 1.61215 on 1 procs for 568 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 = -379.359233295 -379.363842122 -379.363842122 Force two-norm initial, final = 0.748857 7.24667e-07 Force max component initial, final = 0.724812 3.20214e-07 Final line search alpha, max atom move = 1 3.20214e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4193 | 1.4193 | 1.4193 | 0.0 | 88.04 Neigh | 0.079894 | 0.079894 | 0.079894 | 0.0 | 4.96 Comm | 0.028687 | 0.028687 | 0.028687 | 0.0 | 1.78 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.04 Other | | 0.08335 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35850 ave 35850 max 35850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35850 Ave neighs/atom = 309.052 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 : 1021300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021300 -379.47689 -379.47689 -332.95951 11.19161 -61.976626 -948.09351 -379.47689 0 1021400 -379.48277 -379.48277 67.83826 97.269426 58.462303 47.783052 -379.48277 0 1021500 -379.48281 -379.48281 -0.13003226 3.5440746 -1.0073071 -2.9268642 -379.48281 0 1021600 -379.48281 -379.48281 -5.3091607 -10.723266 -3.8520844 -1.3521313 -379.48281 0 1021700 -379.48281 -379.48281 -0.025129155 -0.038009133 -0.047274941 0.0098966096 -379.48281 0 1021800 -379.48281 -379.48281 -0.0075570885 -0.0059265652 -0.0076132864 -0.0091314138 -379.48281 0 1021900 -379.48281 -379.48281 -0.0014020669 -0.0047193662 0.00028178291 0.00023138275 -379.48281 0 1022000 -379.48281 -379.48281 -1.1058054e-05 5.8873058e-05 -0.00011993066 2.7883437e-05 -379.48281 0 1022100 -379.48281 -379.48281 1.7364851e-08 -2.7378629e-09 -6.3190258e-08 1.1802267e-07 -379.48281 0 1022114 -379.48281 -379.48281 -1.6366508e-08 -9.268617e-08 -1.4792357e-07 1.9151021e-07 -379.48281 0 Loop time of 2.63788 on 1 procs for 814 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 = -379.476891865 -379.482814572 -379.482814572 Force two-norm initial, final = 0.852883 2.38865e-10 Force max component initial, final = 0.829395 1.67543e-10 Final line search alpha, max atom move = 1 1.67543e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2408 | 2.2408 | 2.2408 | 0.0 | 84.95 Neigh | 0.21738 | 0.21738 | 0.21738 | 0.0 | 8.24 Comm | 0.039032 | 0.039032 | 0.039032 | 0.0 | 1.48 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 0.04 Other | | 0.1395 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35879 ave 35879 max 35879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35879 Ave neighs/atom = 309.302 Neighbor list builds = 143 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 : 1022114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022114 -379.62439 -379.62439 -277.8781 104.46573 -23.74023 -914.35982 -379.62439 0 1022200 -379.62975 -379.62975 36.253204 42.713722 84.34676 -18.300868 -379.62975 0 1022300 -379.62977 -379.62977 2.9700474 7.334647 4.1883345 -2.6128395 -379.62977 0 1022400 -379.62977 -379.62977 -6.8548607 -7.5663525 -7.8510887 -5.1471409 -379.62977 0 1022500 -379.62978 -379.62978 0.44188185 0.25508383 1.6763456 -0.60578392 -379.62978 0 1022600 -379.62978 -379.62978 0.091688317 0.13666028 0.12462607 0.013778603 -379.62978 0 1022700 -379.62978 -379.62978 0.021194484 0.041048244 0.01691513 0.0056200781 -379.62978 0 1022800 -379.62978 -379.62978 5.331567e-05 -0.00070859038 -0.00045916798 0.0013277054 -379.62978 0 1022809 -379.62978 -379.62978 -0.0023633781 -0.0034795484 0.0012719664 -0.0048825524 -379.62978 0 Loop time of 1.35074 on 1 procs for 695 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.624390661 -379.629776045 -379.629776045 Force two-norm initial, final = 0.831571 5.39623e-06 Force max component initial, final = 0.799429 4.26929e-06 Final line search alpha, max atom move = 1 4.26929e-06 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1768 | 1.1768 | 1.1768 | 0.0 | 87.12 Neigh | 0.054351 | 0.054351 | 0.054351 | 0.0 | 4.02 Comm | 0.037735 | 0.037735 | 0.037735 | 0.0 | 2.79 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.06 Other | | 0.08095 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 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 : 1022809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022809 -379.78998 -379.78998 -169.31467 271.89416 33.846224 -813.68438 -379.78998 0 1022900 -379.79418 -379.79418 83.974416 93.044678 53.135617 105.74295 -379.79418 0 1023000 -379.7943 -379.7943 0.31073784 -3.362516 1.8563677 2.4383617 -379.7943 0 1023100 -379.7943 -379.7943 1.2358884 1.4052335 0.15086461 2.1515672 -379.7943 0 1023200 -379.7943 -379.7943 -0.014285135 -0.26987985 0.44328966 -0.21626521 -379.7943 0 1023300 -379.7943 -379.7943 0.59358878 0.49490211 0.64975333 0.63611089 -379.7943 0 1023400 -379.7943 -379.7943 -0.25633141 -0.24319786 -0.15936469 -0.36643168 -379.7943 0 1023500 -379.7943 -379.7943 0.030151292 0.019430961 0.078328824 -0.0073059092 -379.7943 0 1023600 -379.7943 -379.7943 -0.0047558668 -0.0031482023 -0.0088829755 -0.0022364225 -379.7943 0 1023700 -379.7943 -379.7943 3.4238745e-05 -7.6959028e-06 0.0001013213 9.0908325e-06 -379.7943 0 1023800 -379.7943 -379.7943 9.7596937e-08 6.5204058e-07 -1.0779361e-06 7.1868631e-07 -379.7943 0 1023900 -379.7943 -379.7943 3.7039473e-09 -9.1434605e-08 4.3334908e-07 -3.3080264e-07 -379.7943 0 1024000 -379.7943 -379.7943 -7.206499e-09 -1.2794142e-08 -2.3082757e-09 -6.5170797e-09 -379.7943 0 1024011 -379.7943 -379.7943 -1.1358898e-08 -6.0838085e-08 3.6227354e-09 2.3138657e-08 -379.7943 0 Loop time of 3.21124 on 1 procs for 1202 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 = -379.789976248 -379.794303223 -379.794303223 Force two-norm initial, final = 0.778794 5.73072e-11 Force max component initial, final = 0.711114 5.31436e-11 Final line search alpha, max atom move = 1 5.31436e-11 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8631 | 2.8631 | 2.8631 | 0.0 | 89.16 Neigh | 0.087601 | 0.087601 | 0.087601 | 0.0 | 2.73 Comm | 0.092376 | 0.092376 | 0.092376 | 0.0 | 2.88 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.01 Modify | 0.0015609 | 0.0015609 | 0.0015609 | 0.0 | 0.05 Other | | 0.1662 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 Neighbor list builds = 109 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024011 -379.96091 -379.96091 -64.754024 424.4397 99.670006 -718.37178 -379.96091 0 1024100 -379.96427 -379.96427 -6.6934336 -9.1658248 -4.6186227 -6.2958534 -379.96427 0 1024200 -379.96428 -379.96428 0.24712116 0.41014865 -3.6977128 4.0289277 -379.96428 0 1024300 -379.96428 -379.96428 2.5208977 1.9706433 1.9920528 3.5999968 -379.96428 0 1024400 -379.96428 -379.96428 0.0016784738 -0.12350286 0.22664563 -0.098107353 -379.96428 0 1024500 -379.96428 -379.96428 -0.21187937 -0.32874093 0.12141352 -0.4283107 -379.96428 0 1024600 -379.96428 -379.96428 0.0020567288 -0.0041854765 0.024553952 -0.014198289 -379.96428 0 1024700 -379.96428 -379.96428 0.0046936826 -0.015802196 0.020835044 0.0090481998 -379.96428 0 1024800 -379.96428 -379.96428 3.1591622e-05 8.4250723e-06 1.1323246e-05 7.5026549e-05 -379.96428 0 1024900 -379.96428 -379.96428 -7.9743802e-09 -6.5853117e-09 -4.3436896e-08 2.6099067e-08 -379.96428 0 1024951 -379.96428 -379.96428 8.2389176e-10 -7.6904278e-09 1.9030778e-09 8.2590253e-09 -379.96428 0 Loop time of 2.10329 on 1 procs for 940 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 = -379.960908455 -379.964280454 -379.964280454 Force two-norm initial, final = 0.759877 1.04827e-11 Force max component initial, final = 0.627667 7.21821e-12 Final line search alpha, max atom move = 1 7.21821e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8361 | 1.8361 | 1.8361 | 0.0 | 87.30 Neigh | 0.061902 | 0.061902 | 0.061902 | 0.0 | 2.94 Comm | 0.042834 | 0.042834 | 0.042834 | 0.0 | 2.04 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.0011547 | 0.0011547 | 0.0011547 | 0.0 | 0.05 Other | | 0.1611 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1024951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024951 -380.12599 -380.12599 -22.404592 471.76199 153.11154 -692.08731 -380.12599 0 1025000 -380.12868 -380.12868 44.680192 -1.3673549 83.341834 52.066098 -380.12868 0 1025100 -380.12875 -380.12875 0.46840335 0.62724169 0.55301215 0.22495621 -380.12875 0 1025200 -380.12875 -380.12875 0.31860785 0.25657447 0.16993375 0.52931535 -380.12875 0 1025300 -380.12875 -380.12875 -0.024342142 0.076934576 -0.021604405 -0.1283566 -380.12875 0 1025400 -380.12875 -380.12875 0.00050376541 0.0015899639 0.00058766678 -0.00066633448 -380.12875 0 1025500 -380.12875 -380.12875 -2.4639867e-06 3.9479824e-06 -3.4818029e-06 -7.8581394e-06 -380.12875 0 1025600 -380.12875 -380.12875 -9.5245118e-07 -1.3619938e-06 -5.1078309e-07 -9.845766e-07 -380.12875 0 1025683 -380.12875 -380.12875 1.3005752e-08 1.4293403e-08 1.0922927e-08 1.3800925e-08 -380.12875 0 Loop time of 2.3789 on 1 procs for 732 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.125987413 -380.12874854 -380.12874854 Force two-norm initial, final = 0.76482 2.81166e-11 Force max component initial, final = 0.604641 1.24825e-11 Final line search alpha, max atom move = 1 1.24825e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1485 | 2.1485 | 2.1485 | 0.0 | 90.31 Neigh | 0.065301 | 0.065301 | 0.065301 | 0.0 | 2.75 Comm | 0.048895 | 0.048895 | 0.048895 | 0.0 | 2.06 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.04 Other | | 0.1152 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 1025683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025683 -380.2777 -380.2777 -79.978906 338.48472 166.15972 -744.58115 -380.2777 0 1025700 -380.27976 -380.27976 -31.077771 48.586178 -172.24659 30.427099 -380.27976 0 1025800 -380.2801 -380.2801 -55.654445 -44.79301 -65.667929 -56.502394 -380.2801 0 1025900 -380.28013 -380.28013 -0.043442229 1.7130108 -0.41007715 -1.4332603 -380.28013 0 1026000 -380.28013 -380.28013 -0.35897296 -0.17798998 -0.49579137 -0.40313754 -380.28013 0 1026100 -380.28013 -380.28013 -0.0026573689 0.018127291 -0.0062399312 -0.019859467 -380.28013 0 1026200 -380.28013 -380.28013 -8.367336e-05 -8.8183314e-05 0.00092313431 -0.0010859711 -380.28013 0 1026300 -380.28013 -380.28013 -3.5778549e-08 7.3311144e-07 7.6293527e-07 -1.6033824e-06 -380.28013 0 1026400 -380.28013 -380.28013 5.1448683e-08 4.8213399e-08 4.9642403e-08 5.6490246e-08 -380.28013 0 1026500 -380.28013 -380.28013 1.6664178e-08 -3.1214614e-09 2.7258816e-08 2.5855181e-08 -380.28013 0 1026576 -380.28013 -380.28013 1.7424997e-09 6.1229409e-11 -1.9827164e-09 7.148986e-09 -380.28013 0 Loop time of 2.73482 on 1 procs for 893 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 = -380.277704334 -380.280129726 -380.280129726 Force two-norm initial, final = 0.746424 6.58921e-12 Force max component initial, final = 0.650473 6.24751e-12 Final line search alpha, max atom move = 1 6.24751e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.359 | 2.359 | 2.359 | 0.0 | 86.26 Neigh | 0.13842 | 0.13842 | 0.13842 | 0.0 | 5.06 Comm | 0.043195 | 0.043195 | 0.043195 | 0.0 | 1.58 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0010498 | 0.0010498 | 0.0010498 | 0.0 | 0.04 Other | | 0.193 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 Neighbor list builds = 186 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026576 -380.41126 -380.41126 -149.29897 135.93221 170.80337 -754.63249 -380.41126 0 1026600 -380.41294 -380.41294 -19.164968 -12.395961 5.1767427 -50.275686 -380.41294 0 1026700 -380.41323 -380.41323 -9.4784849 -15.075202 6.5167069 -19.87696 -380.41323 0 1026800 -380.41324 -380.41324 1.008235 2.3180711 1.8605773 -1.1539434 -380.41324 0 1026900 -380.41324 -380.41324 -0.29651607 -0.47526426 0.0032563787 -0.41754032 -380.41324 0 1027000 -380.41324 -380.41324 0.061936112 0.0039486502 0.053812163 0.12804752 -380.41324 0 1027100 -380.41324 -380.41324 0.00083013854 0.00051515351 0.001069849 0.00090541308 -380.41324 0 1027163 -380.41324 -380.41324 -2.975977e-06 1.6348092e-05 -4.7987298e-07 -2.4796149e-05 -380.41324 0 Loop time of 1.72206 on 1 procs for 587 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 = -380.411263882 -380.413238541 -380.413238541 Force two-norm initial, final = 0.699643 2.95109e-08 Force max component initial, final = 0.659208 2.16668e-08 Final line search alpha, max atom move = 1 2.16668e-08 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4362 | 1.4362 | 1.4362 | 0.0 | 83.40 Neigh | 0.17572 | 0.17572 | 0.17572 | 0.0 | 10.20 Comm | 0.028898 | 0.028898 | 0.028898 | 0.0 | 1.68 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.04 Other | | 0.0805 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 Neighbor list builds = 156 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027163 -380.52157 -380.52157 -182.09788 -56.365807 195.08077 -685.00861 -380.52157 0 1027200 -380.52289 -380.52289 -54.194811 -129.18419 -24.326955 -9.0732891 -380.52289 0 1027300 -380.52305 -380.52305 -2.666962 -2.6973014 -4.5010453 -0.80253939 -380.52305 0 1027400 -380.52305 -380.52305 0.19759064 1.0936168 0.96689312 -1.467738 -380.52305 0 1027500 -380.52305 -380.52305 -0.42743993 0.17921562 0.45669995 -1.9182354 -380.52305 0 1027600 -380.52305 -380.52305 0.001830248 0.002950854 0.0027870927 -0.00024720267 -380.52305 0 1027700 -380.52305 -380.52305 -0.0010577874 -0.001834074 -0.00084290958 -0.00049637872 -380.52305 0 1027800 -380.52305 -380.52305 4.6234327e-06 2.4094005e-06 4.2125868e-06 7.248311e-06 -380.52305 0 1027900 -380.52305 -380.52305 -2.2883495e-07 -2.4779449e-07 -1.8301962e-07 -2.5569073e-07 -380.52305 0 1027976 -380.52305 -380.52305 -1.2203979e-08 -1.7118178e-08 -9.3192509e-09 -1.0174508e-08 -380.52305 0 Loop time of 3.01632 on 1 procs for 813 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 = -380.521570065 -380.523052112 -380.523052112 Force two-norm initial, final = 0.634176 1.97049e-11 Force max component initial, final = 0.598322 1.49493e-11 Final line search alpha, max atom move = 1 1.49493e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6064 | 2.6064 | 2.6064 | 0.0 | 86.41 Neigh | 0.12759 | 0.12759 | 0.12759 | 0.0 | 4.23 Comm | 0.051758 | 0.051758 | 0.051758 | 0.0 | 1.72 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.03 Other | | 0.2294 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36026 ave 36026 max 36026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36026 Ave neighs/atom = 310.569 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 : 1027976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027976 -380.60516 -380.60516 -215.99825 -271.18113 206.04134 -582.85496 -380.60516 0 1028000 -380.60608 -380.60608 17.656053 -2.6548503 32.730919 22.89209 -380.60608 0 1028100 -380.60624 -380.60624 13.292912 25.99795 17.401686 -3.5209014 -380.60624 0 1028200 -380.60625 -380.60625 -0.07486184 0.065664837 0.081274507 -0.37152486 -380.60625 0 1028300 -380.60625 -380.60625 0.038932309 0.017895709 0.030435004 0.068466215 -380.60625 0 1028400 -380.60625 -380.60625 -2.4301755e-06 2.970847e-05 3.3647397e-05 -7.0646393e-05 -380.60625 0 1028500 -380.60625 -380.60625 -5.2133153e-07 -3.3150314e-07 -6.329111e-07 -5.9958035e-07 -380.60625 0 1028600 -380.60625 -380.60625 -1.1211333e-09 -8.1564592e-09 -3.1554287e-08 3.6347346e-08 -380.60625 0 1028661 -380.60625 -380.60625 -1.3077176e-09 -2.6436937e-09 -1.6909609e-09 4.1150177e-10 -380.60625 0 Loop time of 2.16722 on 1 procs for 685 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 = -380.605164219 -380.606250115 -380.606250115 Force two-norm initial, final = 0.597003 3.92742e-12 Force max component initial, final = 0.509028 2.30871e-12 Final line search alpha, max atom move = 1 2.30871e-12 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8597 | 1.8597 | 1.8597 | 0.0 | 85.81 Neigh | 0.10868 | 0.10868 | 0.10868 | 0.0 | 5.01 Comm | 0.04562 | 0.04562 | 0.04562 | 0.0 | 2.11 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.04 Other | | 0.1522 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36038 ave 36038 max 36038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36038 Ave neighs/atom = 310.672 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 : 1028661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028661 -380.66208 -380.66208 -253.13448 -492.3674 190.65478 -457.69081 -380.66208 0 1028700 -380.66277 -380.66277 -15.486512 -28.802938 13.886959 -31.543558 -380.66277 0 1028800 -380.66282 -380.66282 -0.42445651 4.4563881 -3.4304197 -2.299338 -380.66282 0 1028900 -380.66282 -380.66282 4.4398196 2.5867707 3.3827335 7.3499545 -380.66282 0 1029000 -380.66282 -380.66282 -0.58937025 -1.7495729 0.26922803 -0.28776589 -380.66282 0 1029100 -380.66282 -380.66282 0.00062804991 -0.077301844 -0.0081904138 0.087376408 -380.66282 0 1029200 -380.66282 -380.66282 -0.00076999566 -9.2491807e-05 -0.0023702618 0.00015276667 -380.66282 0 1029300 -380.66282 -380.66282 8.4245546e-05 5.7395935e-05 0.00015821692 3.7123779e-05 -380.66282 0 1029400 -380.66282 -380.66282 -5.9317407e-06 -3.2838419e-06 -8.6913787e-06 -5.8200014e-06 -380.66282 0 1029470 -380.66282 -380.66282 -5.7089443e-09 9.9538766e-09 -4.7801606e-09 -2.2300549e-08 -380.66282 0 Loop time of 1.8437 on 1 procs for 809 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 = -380.662076554 -380.662821961 -380.662821961 Force two-norm initial, final = 0.614945 2.51026e-11 Force max component initial, final = 0.429934 1.94729e-11 Final line search alpha, max atom move = 1 1.94729e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6559 | 1.6559 | 1.6559 | 0.0 | 89.81 Neigh | 0.041399 | 0.041399 | 0.041399 | 0.0 | 2.25 Comm | 0.049274 | 0.049274 | 0.049274 | 0.0 | 2.67 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.05 Other | | 0.096 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1029470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029470 -380.69371 -380.69371 -219.09336 -595.71593 216.10635 -277.67051 -380.69371 0 1029500 -380.69406 -380.69406 13.302651 -27.815335 23.766362 43.956927 -380.69406 0 1029600 -380.69409 -380.69409 0.33419324 1.5168813 0.14067145 -0.65497299 -380.69409 0 1029700 -380.69409 -380.69409 2.8446103 1.2766719 3.1596705 4.0974886 -380.69409 0 1029800 -380.69409 -380.69409 -0.56727443 -0.88199112 -0.19893723 -0.62089493 -380.69409 0 1029900 -380.69409 -380.69409 0.063243158 0.078105054 0.02066116 0.090963259 -380.69409 0 1030000 -380.69409 -380.69409 6.6770187e-05 -0.00024242356 0.0001047421 0.00033799202 -380.69409 0 1030100 -380.69409 -380.69409 3.7474634e-06 -1.1064941e-06 4.6523915e-06 7.6964926e-06 -380.69409 0 1030200 -380.69409 -380.69409 1.6102793e-07 -1.583017e-07 9.4365649e-08 5.4701984e-07 -380.69409 0 1030286 -380.69409 -380.69409 1.9350942e-10 -5.191838e-10 -6.47012e-09 7.569832e-09 -380.69409 0 Loop time of 2.2606 on 1 procs for 816 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 = -380.693711774 -380.694093888 -380.694093888 Force two-norm initial, final = 0.606106 1.75701e-11 Force max component initial, final = 0.520081 6.60825e-12 Final line search alpha, max atom move = 1 6.60825e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9393 | 1.9393 | 1.9393 | 0.0 | 85.79 Neigh | 0.0877 | 0.0877 | 0.0877 | 0.0 | 3.88 Comm | 0.067629 | 0.067629 | 0.067629 | 0.0 | 2.99 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.0010705 | 0.0010705 | 0.0010705 | 0.0 | 0.05 Other | | 0.1647 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1030286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030286 -380.70057 -380.70057 -115.48975 -544.46299 273.39795 -75.40422 -380.70057 0 1030300 -380.70072 -380.70072 -3.5716783 5.9681582 -6.7383023 -9.9448907 -380.70072 0 1030400 -380.70073 -380.70073 -2.731569 0.19104842 -3.2454146 -5.1403408 -380.70073 0 1030500 -380.70073 -380.70073 0.60695979 1.2074332 1.2026504 -0.58920425 -380.70073 0 1030600 -380.70073 -380.70073 0.21463664 0.15791721 0.46420198 0.021790721 -380.70073 0 1030700 -380.70073 -380.70073 -0.069632199 -0.061469739 -0.066574916 -0.080851941 -380.70073 0 1030800 -380.70073 -380.70073 0.012861483 0.012995226 0.012331403 0.013257819 -380.70073 0 1030900 -380.70073 -380.70073 -8.6313716e-06 9.8857246e-05 3.2666626e-07 -0.00012507803 -380.70073 0 1031000 -380.70073 -380.70073 4.1453084e-05 7.1534205e-05 5.3639334e-05 -8.1428737e-07 -380.70073 0 1031100 -380.70073 -380.70073 2.2821794e-08 8.8704368e-08 3.1031416e-08 -5.1270401e-08 -380.70073 0 1031200 -380.70073 -380.70073 -3.2147087e-09 2.1364803e-08 -3.7077579e-09 -2.7301171e-08 -380.70073 0 1031270 -380.70073 -380.70073 -1.4091739e-08 -1.6064654e-08 -1.9659125e-08 -6.551437e-09 -380.70073 0 Loop time of 2.2777 on 1 procs for 984 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 = -380.70056952 -380.700734203 -380.700734203 Force two-norm initial, final = 0.536331 2.31121e-11 Force max component initial, final = 0.475259 1.71542e-11 Final line search alpha, max atom move = 1 1.71542e-11 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0772 | 2.0772 | 2.0772 | 0.0 | 91.20 Neigh | 0.016671 | 0.016671 | 0.016671 | 0.0 | 0.73 Comm | 0.043378 | 0.043378 | 0.043378 | 0.0 | 1.90 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.01 Modify | 0.0012677 | 0.0012677 | 0.0012677 | 0.0 | 0.06 Other | | 0.1389 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1031270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031270 -380.68299 -380.68299 22.962622 -377.00699 334.65469 111.24017 -380.68299 0 1031300 -380.68311 -380.68311 -11.0448 -26.575903 1.2367652 -7.7952636 -380.68311 0 1031400 -380.68312 -380.68312 0.15207792 0.45381976 -0.24890342 0.25131742 -380.68312 0 1031500 -380.68312 -380.68312 0.0019511222 0.0025800052 0.0064975421 -0.0032241806 -380.68312 0 1031600 -380.68312 -380.68312 0.0021865645 0.0023562565 0.0023933274 0.0018101096 -380.68312 0 1031700 -380.68312 -380.68312 2.2118198e-07 4.4213599e-08 1.4526443e-07 4.7406791e-07 -380.68312 0 1031783 -380.68312 -380.68312 2.2555195e-09 2.7225548e-09 2.2334531e-09 1.8105507e-09 -380.68312 0 Loop time of 1.56139 on 1 procs for 513 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 = -380.682993596 -380.68311718 -380.68311718 Force two-norm initial, final = 0.450847 7.29921e-12 Force max component initial, final = 0.329061 2.37706e-12 Final line search alpha, max atom move = 1 2.37706e-12 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4017 | 1.4017 | 1.4017 | 0.0 | 89.77 Neigh | 0.0096288 | 0.0096288 | 0.0096288 | 0.0 | 0.62 Comm | 0.034194 | 0.034194 | 0.034194 | 0.0 | 2.19 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.04 Other | | 0.1152 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1031783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031783 -380.64245 -380.64245 166.30565 -171.31149 385.12254 285.10589 -380.64245 0 1031800 -380.64266 -380.64266 -11.532298 -11.642994 -5.2646796 -17.68922 -380.64266 0 1031900 -380.64269 -380.64269 0.64471758 2.3472136 2.6267946 -3.0398555 -380.64269 0 1032000 -380.64269 -380.64269 -2.1008207 -1.7780201 -1.4015638 -3.1228782 -380.64269 0 1032100 -380.64269 -380.64269 -0.82219168 -0.80055859 -0.56788679 -1.0981297 -380.64269 0 1032200 -380.64269 -380.64269 0.28373071 0.33286639 0.27727454 0.24105121 -380.64269 0 1032300 -380.64269 -380.64269 0.034939503 0.025039538 0.034690855 0.045088115 -380.64269 0 1032400 -380.64269 -380.64269 -0.0028564762 -0.0083936778 0.0024102911 -0.0025860419 -380.64269 0 1032500 -380.64269 -380.64269 0.0031466208 0.0033962393 0.0032764236 0.0027671995 -380.64269 0 1032600 -380.64269 -380.64269 -8.5840862e-06 -1.697992e-05 -1.3187166e-05 4.4148273e-06 -380.64269 0 1032700 -380.64269 -380.64269 2.6769394e-08 5.4199868e-08 5.2296379e-08 -2.6188064e-08 -380.64269 0 1032800 -380.64269 -380.64269 -3.0391771e-09 -4.5988036e-09 -1.5484483e-09 -2.9702795e-09 -380.64269 0 1032828 -380.64269 -380.64269 -5.1703515e-10 1.1694381e-10 -2.3689467e-09 7.0089745e-10 -380.64269 0 Loop time of 3.11343 on 1 procs for 1045 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 = -380.64245351 -380.642692207 -380.642692207 Force two-norm initial, final = 0.445959 2.42565e-12 Force max component initial, final = 0.33615 2.06749e-12 Final line search alpha, max atom move = 1 2.06749e-12 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7672 | 2.7672 | 2.7672 | 0.0 | 88.88 Neigh | 0.029354 | 0.029354 | 0.029354 | 0.0 | 0.94 Comm | 0.055416 | 0.055416 | 0.055416 | 0.0 | 1.78 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.01 Modify | 0.0012209 | 0.0012209 | 0.0012209 | 0.0 | 0.04 Other | | 0.26 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1032828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032828 -380.58373 -380.58373 287.98938 -12.334623 407.17941 469.12335 -380.58373 0 1032900 -380.58435 -380.58435 9.1760812 11.178859 10.145886 6.2034987 -380.58435 0 1033000 -380.58436 -380.58436 3.9108396 3.8758206 5.9098293 1.9468688 -380.58436 0 1033100 -380.58436 -380.58436 -0.95913726 0.81665374 0.1130834 -3.8071489 -380.58436 0 1033200 -380.58436 -380.58436 0.14851065 0.14026866 0.11990724 0.18535604 -380.58436 0 1033300 -380.58436 -380.58436 -4.2107712e-05 -0.00084862056 -0.001689458 0.0024117554 -380.58436 0 1033376 -380.58436 -380.58436 0.0013570346 0.0025533858 0.0015231893 -5.4713625e-06 -380.58436 0 Loop time of 2.0686 on 1 procs for 548 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.583725264 -380.584361807 -380.584361807 Force two-norm initial, final = 0.548102 3.54003e-06 Force max component initial, final = 0.409514 2.22965e-06 Final line search alpha, max atom move = 1 2.22965e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7621 | 1.7621 | 1.7621 | 0.0 | 85.18 Neigh | 0.10157 | 0.10157 | 0.10157 | 0.0 | 4.91 Comm | 0.024667 | 0.024667 | 0.024667 | 0.0 | 1.19 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.03 Other | | 0.1795 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36046 ave 36046 max 36046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36046 Ave neighs/atom = 310.741 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 : 1033376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033376 -380.51565 -380.51565 319.07814 -31.2337 375.64062 612.82751 -380.51565 0 1033400 -380.51679 -380.51679 22.83307 28.723884 17.037489 22.737837 -380.51679 0 1033500 -380.5169 -380.5169 -0.14730693 -0.41588149 0.26266599 -0.2887053 -380.5169 0 1033600 -380.5169 -380.5169 0.4537179 0.33390648 1.3659767 -0.33872946 -380.5169 0 1033700 -380.5169 -380.5169 0.17506481 0.3707786 0.11533629 0.039079547 -380.5169 0 1033800 -380.5169 -380.5169 0.21725718 0.50958162 -0.051960475 0.19415039 -380.5169 0 1033900 -380.5169 -380.5169 0.043789445 0.024622815 0.053350596 0.053394924 -380.5169 0 1034000 -380.5169 -380.5169 0.10141169 0.14755095 0.099213604 0.057470533 -380.5169 0 1034100 -380.5169 -380.5169 0.0627447 0.036076257 0.079873713 0.072284131 -380.5169 0 1034200 -380.5169 -380.5169 -0.001166399 -0.0010764465 -0.00080460517 -0.0016181454 -380.5169 0 1034300 -380.5169 -380.5169 -2.106364e-08 -7.3534191e-08 -6.4593986e-10 1.098921e-08 -380.5169 0 1034400 -380.5169 -380.5169 -1.1672276e-08 -4.8236115e-09 5.0538545e-09 -3.5247071e-08 -380.5169 0 1034472 -380.5169 -380.5169 -2.2264004e-09 -8.6253382e-09 -1.8592741e-08 2.0538878e-08 -380.5169 0 Loop time of 2.28339 on 1 procs for 1096 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 = -380.515648603 -380.516895821 -380.516895821 Force two-norm initial, final = 0.638694 2.66912e-11 Force max component initial, final = 0.53506 1.79321e-11 Final line search alpha, max atom move = 1 1.79321e-11 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0439 | 2.0439 | 2.0439 | 0.0 | 89.51 Neigh | 0.034725 | 0.034725 | 0.034725 | 0.0 | 1.52 Comm | 0.043619 | 0.043619 | 0.043619 | 0.0 | 1.91 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.01 Modify | 0.0012367 | 0.0012367 | 0.0012367 | 0.0 | 0.05 Other | | 0.1597 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36030 ave 36030 max 36030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36030 Ave neighs/atom = 310.603 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 : 1034472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034472 -380.44723 -380.44723 230.86291 -223.28691 303.74671 612.12894 -380.44723 0 1034500 -380.4485 -380.4485 -62.813899 12.021147 -103.25883 -97.204014 -380.4485 0 1034600 -380.44859 -380.44859 -1.9345719 1.4067349 -1.7442879 -5.4661628 -380.44859 0 1034700 -380.4486 -380.4486 0.069238031 0.0083386262 0.12590586 0.073469607 -380.4486 0 1034800 -380.4486 -380.4486 0.0028812595 -0.0074589538 0.01222053 0.0038822022 -380.4486 0 1034900 -380.4486 -380.4486 -4.2528954e-05 -4.8380397e-05 -4.1390544e-05 -3.7815923e-05 -380.4486 0 1035000 -380.4486 -380.4486 5.2069666e-10 2.3823349e-09 -1.122726e-09 3.0248103e-10 -380.4486 0 1035013 -380.4486 -380.4486 -3.5425177e-08 -5.1777609e-08 -2.570604e-08 -2.8791883e-08 -380.4486 0 Loop time of 1.08587 on 1 procs for 541 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 = -380.447226732 -380.448595223 -380.448595223 Force two-norm initial, final = 0.638953 5.67511e-11 Force max component initial, final = 0.534566 4.52339e-11 Final line search alpha, max atom move = 1 4.52339e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95062 | 0.95062 | 0.95062 | 0.0 | 87.54 Neigh | 0.038875 | 0.038875 | 0.038875 | 0.0 | 3.58 Comm | 0.02939 | 0.02939 | 0.02939 | 0.0 | 2.71 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.06 Other | | 0.06622 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35990 ave 35990 max 35990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35990 Ave neighs/atom = 310.259 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 : 1035013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035013 -380.38458 -380.38458 92.837856 -437.97244 219.28781 497.1982 -380.38458 0 1035100 -380.38554 -380.38554 -2.3008492 -3.3886597 3.7569468 -7.2708347 -380.38554 0 1035200 -380.38554 -380.38554 -0.39232491 -0.14703924 -0.84907588 -0.1808596 -380.38554 0 1035300 -380.38554 -380.38554 -0.032674852 -0.028382334 -0.031248758 -0.038393463 -380.38554 0 1035400 -380.38554 -380.38554 -0.0013330699 -0.0016902051 -0.00084437094 -0.0014646336 -380.38554 0 1035500 -380.38554 -380.38554 4.2296007e-05 4.3744779e-05 3.9212139e-05 4.3931102e-05 -380.38554 0 1035600 -380.38554 -380.38554 -4.4750601e-07 -1.7365897e-06 -1.6867158e-06 2.0807875e-06 -380.38554 0 1035681 -380.38554 -380.38554 -3.0418313e-08 -4.9262484e-08 -2.5395633e-08 -1.6596822e-08 -380.38554 0 Loop time of 1.37525 on 1 procs for 668 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 = -380.384577944 -380.385544499 -380.385544499 Force two-norm initial, final = 0.61681 5.11304e-11 Force max component initial, final = 0.434271 4.3044e-11 Final line search alpha, max atom move = 1 4.3044e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1975 | 1.1975 | 1.1975 | 0.0 | 87.08 Neigh | 0.047833 | 0.047833 | 0.047833 | 0.0 | 3.48 Comm | 0.046021 | 0.046021 | 0.046021 | 0.0 | 3.35 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.01 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.05 Other | | 0.08301 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 1035681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035681 -380.33392 -380.33392 22.624458 -431.5651 139.1542 360.28428 -380.33392 0 1035700 -380.33438 -380.33438 -14.541621 -15.255104 -2.656982 -25.712776 -380.33438 0 1035800 -380.33444 -380.33444 -6.1104649 -1.8334262 -0.6626948 -15.835274 -380.33444 0 1035900 -380.33445 -380.33445 0.2324934 0.7031759 0.49149022 -0.49718592 -380.33445 0 1036000 -380.33445 -380.33445 -0.46187311 -0.5953034 -0.58958569 -0.20073025 -380.33445 0 1036100 -380.33445 -380.33445 0.086685255 0.0058861895 0.14131458 0.11285499 -380.33445 0 1036200 -380.33445 -380.33445 0.00075893204 0.0024847621 0.0013232796 -0.0015312456 -380.33445 0 1036300 -380.33445 -380.33445 6.1551443e-05 0.00052075397 -0.00016858979 -0.00016750985 -380.33445 0 1036400 -380.33445 -380.33445 2.1298504e-05 6.5197155e-05 5.5413145e-05 -5.6714787e-05 -380.33445 0 1036500 -380.33445 -380.33445 1.3306218e-09 -3.099066e-08 1.8461552e-08 1.6520974e-08 -380.33445 0 1036561 -380.33445 -380.33445 -7.0046335e-11 -1.5124985e-09 1.8152218e-10 1.1208373e-09 -380.33445 0 Loop time of 1.83043 on 1 procs for 880 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 = -380.333922816 -380.334447312 -380.334447312 Force two-norm initial, final = 0.510039 3.0568e-12 Force max component initial, final = 0.376975 1.32158e-12 Final line search alpha, max atom move = 1 1.32158e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6051 | 1.6051 | 1.6051 | 0.0 | 87.69 Neigh | 0.081097 | 0.081097 | 0.081097 | 0.0 | 4.43 Comm | 0.038669 | 0.038669 | 0.038669 | 0.0 | 2.11 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.05 Other | | 0.1043 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 107 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036561 -380.30307 -380.30307 0.10217403 -255.80977 57.87943 198.23686 -380.30307 0 1036600 -380.30322 -380.30322 3.6898221 -1.7576062 -2.500042 15.327114 -380.30322 0 1036700 -380.30324 -380.30324 -0.074228255 -0.025255418 0.077048145 -0.27447749 -380.30324 0 1036800 -380.30324 -380.30324 -1.0446166 -0.94528803 -1.4019596 -0.78660214 -380.30324 0 1036900 -380.30324 -380.30324 0.074777886 -0.14492917 0.10652275 0.26274007 -380.30324 0 1037000 -380.30324 -380.30324 -0.011455395 0.055973532 -0.036788108 -0.053551609 -380.30324 0 1037100 -380.30324 -380.30324 -0.0079469268 0.020288831 -0.018370309 -0.025759303 -380.30324 0 1037200 -380.30324 -380.30324 -9.8263932e-05 0.0003522996 -6.8945389e-05 -0.00057814601 -380.30324 0 1037300 -380.30324 -380.30324 -5.2806568e-05 -5.3665765e-05 -5.228358e-05 -5.2470358e-05 -380.30324 0 1037400 -380.30324 -380.30324 3.3391992e-09 2.8528108e-09 1.5393913e-09 5.6253956e-09 -380.30324 0 1037413 -380.30324 -380.30324 -2.1867282e-09 -3.2063545e-09 -6.2749564e-10 -2.7263345e-09 -380.30324 0 Loop time of 2.58233 on 1 procs for 852 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 = -380.303072287 -380.303236783 -380.303236783 Force two-norm initial, final = 0.289204 4.71996e-12 Force max component initial, final = 0.22346 2.80134e-12 Final line search alpha, max atom move = 1 2.80134e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2911 | 2.2911 | 2.2911 | 0.0 | 88.72 Neigh | 0.066551 | 0.066551 | 0.066551 | 0.0 | 2.58 Comm | 0.041095 | 0.041095 | 0.041095 | 0.0 | 1.59 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.01 Modify | 0.0011654 | 0.0011654 | 0.0011654 | 0.0 | 0.05 Other | | 0.1822 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 1037413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037413 -380.29693 -380.29693 -25.382327 -35.896333 -31.317547 -8.9331011 -380.29693 0 1037500 -380.29696 -380.29696 -4.9921147 -8.5650047 -4.4078098 -2.0035297 -380.29696 0 1037600 -380.29696 -380.29696 -0.10709522 -1.268366 1.1839081 -0.23682778 -380.29696 0 1037700 -380.29696 -380.29696 0.1308757 -0.20659077 -0.25260278 0.85182065 -380.29696 0 1037800 -380.29696 -380.29696 -0.024288999 0.16576198 -0.45606303 0.21743405 -380.29696 0 1037900 -380.29696 -380.29696 0.0010067092 0.0012568226 0.00011245265 0.0016508523 -380.29696 0 1037913 -380.29696 -380.29696 -0.028487778 -0.043651097 -0.018242925 -0.023569313 -380.29696 0 Loop time of 1.32008 on 1 procs for 500 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 = -380.29693179 -380.296963996 -380.296963996 Force two-norm initial, final = 0.0452935 4.63793e-05 Force max component initial, final = 0.0313572 3.81313e-05 Final line search alpha, max atom move = 1 3.81313e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1693 | 1.1693 | 1.1693 | 0.0 | 88.57 Neigh | 0.021853 | 0.021853 | 0.021853 | 0.0 | 1.66 Comm | 0.025002 | 0.025002 | 0.025002 | 0.0 | 1.89 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Modify | 0.014389 | 0.014389 | 0.014389 | 0.0 | 1.09 Other | | 0.08945 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037913 -380.31555 -380.31555 -58.219286 175.48093 -121.82166 -228.31713 -380.31555 0 1038000 -380.31579 -380.31579 -1.9777189 6.7675231 1.9852083 -14.685888 -380.31579 0 1038100 -380.31579 -380.31579 4.9405031 6.6538316 7.1130778 1.0545997 -380.31579 0 1038200 -380.31579 -380.31579 0.4879414 0.077316447 0.14285833 1.2436494 -380.31579 0 1038300 -380.31579 -380.31579 0.42019002 0.21768745 0.44289818 0.59998442 -380.31579 0 1038400 -380.31579 -380.31579 0.021442137 0.02558795 0.036299672 0.002438788 -380.31579 0 1038500 -380.31579 -380.31579 0.00013973011 -0.00030800848 -0.00091130395 0.0016385028 -380.31579 0 1038600 -380.31579 -380.31579 7.2538296e-06 -9.528542e-06 3.2562207e-05 -1.2721759e-06 -380.31579 0 1038630 -380.31579 -380.31579 1.4615088e-06 -6.8864712e-06 -5.5931901e-06 1.6864188e-05 -380.31579 0 Loop time of 1.89255 on 1 procs for 717 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.315546507 -380.315791746 -380.315791746 Force two-norm initial, final = 0.277126 1.67701e-08 Force max component initial, final = 0.199442 1.47323e-08 Final line search alpha, max atom move = 1 1.47323e-08 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6315 | 1.6315 | 1.6315 | 0.0 | 86.20 Neigh | 0.10149 | 0.10149 | 0.10149 | 0.0 | 5.36 Comm | 0.036762 | 0.036762 | 0.036762 | 0.0 | 1.94 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.05 Other | | 0.1217 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038630 -380.35477 -380.35477 -106.7346 312.34764 -208.99225 -423.55919 -380.35477 0 1038700 -380.35548 -380.35548 8.3498896 5.6159072 -4.1935477 23.627309 -380.35548 0 1038800 -380.35549 -380.35549 -2.7455471 -0.096742936 -5.2353193 -2.9045792 -380.35549 0 1038900 -380.35549 -380.35549 -0.027274243 -0.022212443 -0.095013762 0.035403476 -380.35549 0 1039000 -380.35549 -380.35549 -0.080968513 0.048162353 -0.069693844 -0.22137405 -380.35549 0 1039071 -380.35549 -380.35549 0.00017743541 0.00019885298 0.0010601116 -0.00072665834 -380.35549 0 Loop time of 1.25125 on 1 procs for 441 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 = -380.354770194 -380.355490594 -380.355490594 Force two-norm initial, final = 0.501042 2.19208e-06 Force max component initial, final = 0.369971 9.25976e-07 Final line search alpha, max atom move = 1 9.25976e-07 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0171 | 1.0171 | 1.0171 | 0.0 | 81.28 Neigh | 0.058703 | 0.058703 | 0.058703 | 0.0 | 4.69 Comm | 0.036124 | 0.036124 | 0.036124 | 0.0 | 2.89 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.04 Other | | 0.1388 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 1039071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039071 -380.40901 -380.40901 -216.93224 242.76463 -300.54587 -593.01547 -380.40901 0 1039100 -380.41019 -380.41019 -28.114966 -8.4579619 -106.52437 30.637434 -380.41019 0 1039200 -380.41032 -380.41032 18.893382 13.117912 4.3995584 39.162675 -380.41032 0 1039300 -380.41033 -380.41033 -0.79209974 2.1138708 4.339764 -8.829934 -380.41033 0 1039400 -380.41033 -380.41033 -1.1700353 -0.77045612 -0.40033489 -2.3393148 -380.41033 0 1039500 -380.41033 -380.41033 0.1990432 0.21671164 0.047453311 0.33296465 -380.41033 0 1039600 -380.41033 -380.41033 0.030708458 0.026805565 0.014476662 0.050843148 -380.41033 0 1039700 -380.41033 -380.41033 0.0039635929 0.014132314 -0.0030851127 0.00084357707 -380.41033 0 1039800 -380.41033 -380.41033 0.00078906564 0.0025105501 0.00089016253 -0.0010335157 -380.41033 0 1039900 -380.41033 -380.41033 -9.6192998e-06 -4.4093634e-06 -1.3457608e-05 -1.0990928e-05 -380.41033 0 1040000 -380.41033 -380.41033 -2.0821306e-07 -3.5884242e-07 4.2085901e-08 -3.0788266e-07 -380.41033 0 1040082 -380.41033 -380.41033 1.0699885e-08 8.3168942e-09 1.3266904e-08 1.0515857e-08 -380.41033 0 Loop time of 3.26829 on 1 procs for 1011 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.409013493 -380.410329359 -380.410329359 Force two-norm initial, final = 0.6283 1.95973e-11 Force max component initial, final = 0.517936 1.15863e-11 Final line search alpha, max atom move = 1 1.15863e-11 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.843 | 2.843 | 2.843 | 0.0 | 86.99 Neigh | 0.18132 | 0.18132 | 0.18132 | 0.0 | 5.55 Comm | 0.090976 | 0.090976 | 0.090976 | 0.0 | 2.78 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0012228 | 0.0012228 | 0.0012228 | 0.0 | 0.04 Other | | 0.1515 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 Neighbor list builds = 202 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040082 -380.47316 -380.47316 -322.04671 92.112774 -388.40431 -669.84859 -380.47316 0 1040100 -380.47444 -380.47444 -11.642576 -130.67097 163.45788 -67.714644 -380.47444 0 1040200 -380.4747 -380.4747 -10.396725 -15.378261 -7.1528967 -8.6590165 -380.4747 0 1040300 -380.4747 -380.4747 -1.5735916 -2.3832734 -2.6541318 0.31663036 -380.4747 0 1040400 -380.4747 -380.4747 -0.0020856765 -0.017941762 -0.00045934005 0.012144073 -380.4747 0 1040500 -380.4747 -380.4747 2.0632972e-05 0.00018157158 -0.00013325203 1.3579364e-05 -380.4747 0 1040600 -380.4747 -380.4747 1.0084373e-07 3.153771e-07 1.9144165e-07 -2.0428757e-07 -380.4747 0 1040700 -380.4747 -380.4747 1.2300428e-08 3.5137759e-09 1.3772992e-08 1.9614515e-08 -380.4747 0 1040709 -380.4747 -380.4747 1.8180793e-09 -1.0449886e-08 8.9355363e-09 6.9685874e-09 -380.4747 0 Loop time of 1.98897 on 1 procs for 627 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 = -380.473159257 -380.47469882 -380.47469882 Force two-norm initial, final = 0.692694 1.35691e-11 Force max component initial, final = 0.584938 9.12171e-12 Final line search alpha, max atom move = 1 9.12171e-12 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7825 | 1.7825 | 1.7825 | 0.0 | 89.62 Neigh | 0.036791 | 0.036791 | 0.036791 | 0.0 | 1.85 Comm | 0.038796 | 0.038796 | 0.038796 | 0.0 | 1.95 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.016351 | 0.016351 | 0.016351 | 0.0 | 0.82 Other | | 0.1144 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1040709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040709 -380.53872 -380.53872 -326.32 48.440234 -455.30442 -572.09582 -380.53872 0 1040800 -380.53971 -380.53971 -3.5203448 -11.548449 -22.258684 23.246099 -380.53971 0 1040900 -380.53972 -380.53972 0.0064632315 0.43384361 0.082774213 -0.49722813 -380.53972 0 1041000 -380.53972 -380.53972 0.31003463 0.28156857 0.35440407 0.29413126 -380.53972 0 1041100 -380.53972 -380.53972 -0.061074748 -0.077675793 -0.057951868 -0.047596584 -380.53972 0 1041156 -380.53972 -380.53972 -0.00082941458 -0.0013760276 -0.0010371243 -7.5091825e-05 -380.53972 0 Loop time of 1.21532 on 1 procs for 447 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 = -380.538722776 -380.539718185 -380.539718185 Force two-norm initial, final = 0.648092 7.13436e-06 Force max component initial, final = 0.49946 1.5418e-06 Final line search alpha, max atom move = 1 1.5418e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0624 | 1.0624 | 1.0624 | 0.0 | 87.41 Neigh | 0.057114 | 0.057114 | 0.057114 | 0.0 | 4.70 Comm | 0.021142 | 0.021142 | 0.021142 | 0.0 | 1.74 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.01 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.04 Other | | 0.07411 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1041156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041156 -380.59296 -380.59296 -207.14491 198.81436 -467.40942 -352.83968 -380.59296 0 1041200 -380.59332 -380.59332 3.8824074 -21.910362 19.247061 14.310524 -380.59332 0 1041300 -380.59334 -380.59334 0.091776536 -0.40724058 -0.16426152 0.84683171 -380.59334 0 1041400 -380.59334 -380.59334 -0.051272705 -0.52199736 -1.4266191 1.7947983 -380.59334 0 1041500 -380.59334 -380.59334 0.043550483 0.041309927 0.034850716 0.054490805 -380.59334 0 1041600 -380.59334 -380.59334 -0.0018360477 -0.0012716661 -0.0035141334 -0.00072234366 -380.59334 0 1041700 -380.59334 -380.59334 -5.4797269e-05 2.8318336e-05 -5.6219217e-05 -0.00013649093 -380.59334 0 1041800 -380.59334 -380.59334 -1.1745377e-07 3.0900569e-07 -3.6596239e-07 -2.9540462e-07 -380.59334 0 1041875 -380.59334 -380.59334 -7.1342756e-09 -1.4758447e-09 -1.9050557e-08 -8.764254e-10 -380.59334 0 Loop time of 2.66833 on 1 procs for 719 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 = -380.592963485 -380.593339456 -380.593339456 Force two-norm initial, final = 0.542673 1.78741e-11 Force max component initial, final = 0.407977 1.66305e-11 Final line search alpha, max atom move = 1 1.66305e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3155 | 2.3155 | 2.3155 | 0.0 | 86.78 Neigh | 0.057009 | 0.057009 | 0.057009 | 0.0 | 2.14 Comm | 0.046596 | 0.046596 | 0.046596 | 0.0 | 1.75 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.013159 | 0.013159 | 0.013159 | 0.0 | 0.49 Other | | 0.2359 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1041875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041875 -380.62546 -380.62546 -56.167352 408.79924 -433.1684 -144.1329 -380.62546 0 1041900 -380.62563 -380.62563 -0.27285449 -6.327975 0.17607106 5.3333405 -380.62563 0 1042000 -380.62563 -380.62563 -2.7054573 -2.7303023 -3.0554969 -2.3305726 -380.62563 0 1042100 -380.62564 -380.62564 0.10976712 0.097743919 0.43288657 -0.20132911 -380.62564 0 1042184 -380.62564 -380.62564 -0.032704094 -0.039298099 -0.081213163 0.022398979 -380.62564 0 Loop time of 0.900447 on 1 procs for 309 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.625457673 -380.625635266 -380.625635266 Force two-norm initial, final = 0.535217 8.12188e-05 Force max component initial, final = 0.37804 7.08976e-05 Final line search alpha, max atom move = 1 7.08976e-05 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79164 | 0.79164 | 0.79164 | 0.0 | 87.92 Neigh | 0.010986 | 0.010986 | 0.010986 | 0.0 | 1.22 Comm | 0.014177 | 0.014177 | 0.014177 | 0.0 | 1.57 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.04 Other | | 0.08319 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1042184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042184 -380.63161 -380.63161 86.477013 582.12359 -377.1471 54.454548 -380.63161 0 1042200 -380.63179 -380.63179 -32.145289 -44.625036 -30.837007 -20.973823 -380.63179 0 1042300 -380.6318 -380.6318 -2.1027847 -1.4778513 -1.6586775 -3.1718252 -380.6318 0 1042400 -380.6318 -380.6318 -1.1229764 -0.90318122 -1.2587458 -1.2070024 -380.6318 0 1042500 -380.6318 -380.6318 -0.57295386 -0.50690966 -0.68590548 -0.52604645 -380.6318 0 1042600 -380.6318 -380.6318 -0.47912258 -1.2680292 -0.35451533 0.18517676 -380.6318 0 1042700 -380.6318 -380.6318 -0.025341196 0.014225404 -0.029090711 -0.061158281 -380.6318 0 1042800 -380.6318 -380.6318 -0.32673387 -0.31366073 -0.088169013 -0.57837187 -380.6318 0 1042900 -380.6318 -380.6318 0.0022721185 0.00096576147 0.0022613243 0.0035892696 -380.6318 0 1043000 -380.6318 -380.6318 0.0039448326 0.0013109328 0.0086221301 0.001901435 -380.6318 0 1043100 -380.6318 -380.6318 -7.7574081e-06 2.6463695e-06 2.8135855e-07 -2.6199952e-05 -380.6318 0 1043105 -380.6318 -380.6318 3.0307393e-07 -3.6781388e-05 -6.9430555e-08 3.776004e-05 -380.6318 0 Loop time of 2.63376 on 1 procs for 921 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 = -380.631613866 -380.631802141 -380.631802141 Force two-norm initial, final = 0.607436 4.69203e-08 Force max component initial, final = 0.508019 3.29552e-08 Final line search alpha, max atom move = 1 3.29552e-08 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4211 | 2.4211 | 2.4211 | 0.0 | 91.92 Neigh | 0.0034909 | 0.0034909 | 0.0034909 | 0.0 | 0.13 Comm | 0.039094 | 0.039094 | 0.039094 | 0.0 | 1.48 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.01 Modify | 0.0011559 | 0.0011559 | 0.0011559 | 0.0 | 0.04 Other | | 0.1687 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1043105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043105 -380.61037 -380.61037 196.90073 660.1839 -314.7306 245.24889 -380.61037 0 1043200 -380.61071 -380.61071 2.4515147 8.0257634 -0.091330432 -0.5798889 -380.61071 0 1043300 -380.61071 -380.61071 -0.68164871 0.049079381 -2.6029204 0.50889489 -380.61071 0 1043400 -380.61071 -380.61071 0.29356959 0.30671892 0.33955225 0.23443759 -380.61071 0 1043500 -380.61071 -380.61071 -0.012888453 -0.013981556 -0.012322569 -0.012361234 -380.61071 0 1043600 -380.61071 -380.61071 -4.2133376e-05 0.00016011109 -0.00016122714 -0.00012528408 -380.61071 0 1043700 -380.61071 -380.61071 -1.1169688e-06 1.3718923e-05 -9.3287732e-06 -7.7410565e-06 -380.61071 0 Loop time of 1.88783 on 1 procs for 595 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 = -380.610369117 -380.610709474 -380.610709474 Force two-norm initial, final = 0.674498 1.60176e-08 Force max component initial, final = 0.576175 1.19699e-08 Final line search alpha, max atom move = 1 1.19699e-08 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6514 | 1.6514 | 1.6514 | 0.0 | 87.48 Neigh | 0.047577 | 0.047577 | 0.047577 | 0.0 | 2.52 Comm | 0.09255 | 0.09255 | 0.09255 | 0.0 | 4.90 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.04 Other | | 0.09545 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1043700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043700 -380.56235 -380.56235 246.21039 601.846 -266.01364 402.79881 -380.56235 0 1043800 -380.56296 -380.56296 -2.7351133 2.314936 -1.3936563 -9.1266197 -380.56296 0 1043900 -380.56296 -380.56296 -0.13153125 -1.5323692 2.2363855 -1.09861 -380.56296 0 1044000 -380.56296 -380.56296 0.37405079 -0.30230116 0.51840947 0.90604407 -380.56296 0 1044100 -380.56296 -380.56296 -0.017372728 0.0019756491 -0.038839385 -0.015254448 -380.56296 0 1044200 -380.56296 -380.56296 -0.0111651 -0.0041532439 -0.019882486 -0.0094595696 -380.56296 0 1044300 -380.56296 -380.56296 -6.0353472e-05 0.00025600398 -0.00023964722 -0.00019741718 -380.56296 0 1044400 -380.56296 -380.56296 -4.9576558e-07 -6.982988e-08 -3.9093516e-06 2.4918847e-06 -380.56296 0 1044500 -380.56296 -380.56296 -5.6948269e-09 -1.9929889e-08 -6.1609415e-09 9.0063496e-09 -380.56296 0 1044556 -380.56296 -380.56296 -8.178893e-11 1.1088798e-09 -2.9092653e-09 1.5550186e-09 -380.56296 0 Loop time of 2.66366 on 1 procs for 856 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 = -380.562353264 -380.56296021 -380.56296021 Force two-norm initial, final = 0.67673 3.90348e-12 Force max component initial, final = 0.525331 2.54064e-12 Final line search alpha, max atom move = 1 2.54064e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3013 | 2.3013 | 2.3013 | 0.0 | 86.40 Neigh | 0.057415 | 0.057415 | 0.057415 | 0.0 | 2.16 Comm | 0.05389 | 0.05389 | 0.05389 | 0.0 | 2.02 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.016733 | 0.016733 | 0.016733 | 0.0 | 0.63 Other | | 0.2342 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1044556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044556 -380.48856 -380.48856 215.8357 406.65001 -257.9835 498.84058 -380.48856 0 1044600 -380.48937 -380.48937 -21.118544 -27.779637 -29.301742 -6.2742531 -380.48937 0 1044700 -380.48941 -380.48941 -3.0906253 -4.6489041 -1.3810401 -3.2419316 -380.48941 0 1044800 -380.48941 -380.48941 0.044374753 0.28540218 0.058659454 -0.21093737 -380.48941 0 1044900 -380.48941 -380.48941 -0.03004828 -0.12523949 -0.01900739 0.054102044 -380.48941 0 1045000 -380.48941 -380.48941 0.0046237263 0.0046274619 0.0068602393 0.0023834777 -380.48941 0 1045100 -380.48941 -380.48941 0.00042083019 0.00030065859 0.0011252783 -0.00016344629 -380.48941 0 1045200 -380.48941 -380.48941 4.3224073e-06 -1.4653084e-05 3.1074897e-05 -3.4545909e-06 -380.48941 0 1045300 -380.48941 -380.48941 -1.0915033e-06 -1.1470575e-06 -1.0132595e-06 -1.1141929e-06 -380.48941 0 1045400 -380.48941 -380.48941 5.0477533e-09 1.3228468e-08 3.0259463e-08 -2.8344671e-08 -380.48941 0 1045420 -380.48941 -380.48941 8.5692371e-09 3.9849293e-10 1.3142286e-08 1.2166932e-08 -380.48941 0 Loop time of 2.93842 on 1 procs for 864 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 = -380.488564019 -380.489414649 -380.489414649 Force two-norm initial, final = 0.611184 1.66714e-11 Force max component initial, final = 0.435499 1.14785e-11 Final line search alpha, max atom move = 1 1.14785e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4805 | 2.4805 | 2.4805 | 0.0 | 84.42 Neigh | 0.14553 | 0.14553 | 0.14553 | 0.0 | 4.95 Comm | 0.083186 | 0.083186 | 0.083186 | 0.0 | 2.83 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.04 Other | | 0.2279 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 1045420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045420 -380.38982 -380.38982 152.60163 165.85956 -254.63414 546.57947 -380.38982 0 1045500 -380.39083 -380.39083 -3.3202168 -3.0103883 -39.240216 32.289954 -380.39083 0 1045600 -380.39086 -380.39086 1.7614527 2.4425801 3.0339654 -0.19218745 -380.39086 0 1045700 -380.39086 -380.39086 1.6087701 0.97824199 3.5013599 0.34670835 -380.39086 0 1045800 -380.39086 -380.39086 0.028657363 0.019376269 0.0043927576 0.062203063 -380.39086 0 1045900 -380.39086 -380.39086 -0.0095974812 -0.0093085284 -0.013669679 -0.0058142358 -380.39086 0 1046000 -380.39086 -380.39086 0.00078464392 0.00069586959 0.001323824 0.00033423818 -380.39086 0 1046100 -380.39086 -380.39086 0.00017934128 5.3804299e-05 0.00019469429 0.00028952525 -380.39086 0 1046104 -380.39086 -380.39086 -4.8772529e-05 -3.6337314e-05 -0.00012843465 1.845438e-05 -380.39086 0 Loop time of 1.60359 on 1 procs for 684 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 = -380.389823404 -380.390857162 -380.390857162 Force two-norm initial, final = 0.554501 1.34775e-07 Force max component initial, final = 0.477255 1.12183e-07 Final line search alpha, max atom move = 1 1.12183e-07 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3614 | 1.3614 | 1.3614 | 0.0 | 84.90 Neigh | 0.10552 | 0.10552 | 0.10552 | 0.0 | 6.58 Comm | 0.042085 | 0.042085 | 0.042085 | 0.0 | 2.62 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.05 Other | | 0.09351 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5914 ave 5914 max 5914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 1046104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046104 -380.26881 -380.26881 104.32819 -44.928875 -220.13281 578.04627 -380.26881 0 1046200 -380.2701 -380.2701 -1.5056499 -1.9338861 -4.3891337 1.8060701 -380.2701 0 1046300 -380.27011 -380.27011 2.9630941 2.6387464 2.5295948 3.7209411 -380.27011 0 1046400 -380.27011 -380.27011 -0.42514533 -0.43695659 0.78651756 -1.624997 -380.27011 0 1046500 -380.27011 -380.27011 0.059545639 0.087980036 0.052151767 0.038505115 -380.27011 0 1046600 -380.27011 -380.27011 -0.00093113086 -0.0048171231 0.0058021209 -0.0037783904 -380.27011 0 1046700 -380.27011 -380.27011 -2.3164124e-05 -2.3539893e-07 -0.00030978549 0.00024052851 -380.27011 0 1046800 -380.27011 -380.27011 1.1843452e-05 1.0229333e-05 1.3673483e-05 1.1627539e-05 -380.27011 0 1046900 -380.27011 -380.27011 -1.8389441e-08 -1.3786625e-08 -1.1804338e-08 -2.9577359e-08 -380.27011 0 1046977 -380.27011 -380.27011 -1.4180954e-11 2.166601e-09 -5.1310669e-10 -1.6960372e-09 -380.27011 0 Loop time of 2.64901 on 1 procs for 873 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.26880826 -380.270109553 -380.270109553 Force two-norm initial, final = 0.553053 4.48706e-12 Force max component initial, final = 0.504798 1.8924e-12 Final line search alpha, max atom move = 1 1.8924e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3705 | 2.3705 | 2.3705 | 0.0 | 89.49 Neigh | 0.051704 | 0.051704 | 0.051704 | 0.0 | 1.95 Comm | 0.067197 | 0.067197 | 0.067197 | 0.0 | 2.54 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.0010877 | 0.0010877 | 0.0010877 | 0.0 | 0.04 Other | | 0.1583 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 1046977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046977 -380.13019 -380.13019 56.990468 -233.805 -195.08578 599.86218 -380.13019 0 1047000 -380.13176 -380.13176 67.974218 204.96122 -12.256007 11.21744 -380.13176 0 1047100 -380.13196 -380.13196 -2.4706156 -16.764019 0.45556548 8.8966072 -380.13196 0 1047200 -380.13196 -380.13196 -0.08008016 0.21403907 -0.45789964 0.0036200893 -380.13196 0 1047300 -380.13196 -380.13196 0.030664384 0.0021278147 0.070457776 0.019407562 -380.13196 0 1047400 -380.13196 -380.13196 -0.0020304233 0.0015019761 -0.0095413449 0.0019480988 -380.13196 0 1047500 -380.13196 -380.13196 -1.7490395e-05 -6.5539859e-05 -1.3735587e-05 2.6804262e-05 -380.13196 0 1047600 -380.13196 -380.13196 -7.5227618e-08 3.8318931e-07 -8.755611e-07 2.6668893e-07 -380.13196 0 1047693 -380.13196 -380.13196 -1.5597011e-08 -2.582284e-08 -2.209355e-08 1.125358e-09 -380.13196 0 Loop time of 2.34606 on 1 procs for 716 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 = -380.130194628 -380.131961193 -380.131961193 Force two-norm initial, final = 0.602555 3.00412e-11 Force max component initial, final = 0.523907 2.25598e-11 Final line search alpha, max atom move = 1 2.25598e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.134 | 2.134 | 2.134 | 0.0 | 90.96 Neigh | 0.054774 | 0.054774 | 0.054774 | 0.0 | 2.33 Comm | 0.036449 | 0.036449 | 0.036449 | 0.0 | 1.55 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.04 Other | | 0.1199 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1047693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047693 -379.97947 -379.97947 5.2753715 -408.13939 -187.64818 611.61368 -379.97947 0 1047700 -379.98114 -379.98114 36.736904 -169.88342 180.09682 99.997305 -379.98114 0 1047800 -379.9819 -379.9819 19.695367 31.987187 6.9946741 20.104241 -379.9819 0 1047900 -379.98191 -379.98191 0.36343222 0.81834913 -0.049071956 0.3210195 -379.98191 0 1048000 -379.98191 -379.98191 -0.082116315 -0.088408862 -0.078675969 -0.079264115 -379.98191 0 1048100 -379.98191 -379.98191 0.00066546567 -0.00018599876 -0.0021343202 0.004316716 -379.98191 0 1048200 -379.98191 -379.98191 1.0090653e-05 1.1096027e-05 1.5642961e-05 3.5329713e-06 -379.98191 0 1048229 -379.98191 -379.98191 3.1517542e-05 2.534715e-05 3.2903227e-05 3.6302248e-05 -379.98191 0 Loop time of 1.12354 on 1 procs for 536 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 = -379.979466301 -379.98191003 -379.98191003 Force two-norm initial, final = 0.681501 4.82973e-08 Force max component initial, final = 0.534223 3.1699e-08 Final line search alpha, max atom move = 1 3.1699e-08 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94819 | 0.94819 | 0.94819 | 0.0 | 84.39 Neigh | 0.044296 | 0.044296 | 0.044296 | 0.0 | 3.94 Comm | 0.040467 | 0.040467 | 0.040467 | 0.0 | 3.60 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.06 Other | | 0.08979 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 Neighbor list builds = 63 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048229 -379.82332 -379.82332 5.1621091 -450.0435 -145.34058 610.87041 -379.82332 0 1048300 -379.8264 -379.8264 1.7467761 4.1793333 1.2718835 -0.21088847 -379.8264 0 1048400 -379.82645 -379.82645 -0.7433348 -0.96792485 -0.90328771 -0.35879182 -379.82645 0 1048500 -379.82645 -379.82645 -0.016639492 -0.017572058 0.0022229113 -0.034569328 -379.82645 0 1048600 -379.82645 -379.82645 -0.14567242 -0.20352806 -0.18497049 -0.048518718 -379.82645 0 1048700 -379.82645 -379.82645 1.2726834e-06 3.1977616e-05 -8.0082556e-05 5.1922991e-05 -379.82645 0 1048800 -379.82645 -379.82645 -8.7472231e-08 -3.4760775e-06 6.5124148e-07 2.5624193e-06 -379.82645 0 1048900 -379.82645 -379.82645 5.1182038e-09 5.6388231e-08 -1.5224085e-08 -2.5809535e-08 -379.82645 0 1048939 -379.82645 -379.82645 -3.7540767e-09 -1.3516103e-11 -1.707147e-09 -9.5415671e-09 -379.82645 0 Loop time of 1.44238 on 1 procs for 710 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 = -379.823324039 -379.826453912 -379.826453912 Force two-norm initial, final = 0.698356 1.2983e-11 Force max component initial, final = 0.533628 8.33275e-12 Final line search alpha, max atom move = 1 8.33275e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2574 | 1.2574 | 1.2574 | 0.0 | 87.18 Neigh | 0.063587 | 0.063587 | 0.063587 | 0.0 | 4.41 Comm | 0.032981 | 0.032981 | 0.032981 | 0.0 | 2.29 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.06 Other | | 0.08745 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 1048939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048939 -379.86536 -379.86536 -31.188127 -33.885474 108.11088 -167.78978 -379.86536 0 1049000 -379.86554 -379.86554 2.2204099 0.02946421 1.173426 5.4583396 -379.86554 0 1049100 -379.86554 -379.86554 -0.50185167 -1.1163698 -0.10305909 -0.28612611 -379.86554 0 1049200 -379.86554 -379.86554 -0.30309722 -0.31512696 -0.15714157 -0.43702314 -379.86554 0 1049300 -379.86554 -379.86554 -0.019257385 -0.01910847 -0.019845576 -0.018818111 -379.86554 0 1049400 -379.86554 -379.86554 -0.00069612772 0.0069726453 -0.0059870661 -0.0030739624 -379.86554 0 1049500 -379.86554 -379.86554 2.2126133e-06 -5.4892055e-05 1.4165952e-05 4.7363943e-05 -379.86554 0 1049600 -379.86554 -379.86554 3.7935769e-06 6.7994125e-06 1.0179755e-06 3.5633427e-06 -379.86554 0 1049700 -379.86554 -379.86554 -1.1867055e-08 -1.2253901e-07 3.3045794e-07 -2.4352009e-07 -379.86554 0 1049721 -379.86554 -379.86554 -2.9250716e-08 -3.1134624e-08 -2.8422426e-08 -2.8195099e-08 -379.86554 0 Loop time of 1.4743 on 1 procs for 782 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 = -379.865362029 -379.865543614 -379.865543614 Force two-norm initial, final = 0.181745 4.74069e-11 Force max component initial, final = 0.146595 2.72009e-11 Final line search alpha, max atom move = 1 2.72009e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3116 | 1.3116 | 1.3116 | 0.0 | 88.96 Neigh | 0.015114 | 0.015114 | 0.015114 | 0.0 | 1.03 Comm | 0.03005 | 0.03005 | 0.03005 | 0.0 | 2.04 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.06 Other | | 0.1165 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 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 : 1049721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049721 -379.71474 -379.71474 36.266726 -400.73838 -69.682665 579.22122 -379.71474 0 1049800 -379.71782 -379.71782 13.076258 3.676041 -2.0703141 37.623046 -379.71782 0 1049900 -379.71783 -379.71783 0.028489629 0.14791833 -0.41022148 0.34777204 -379.71783 0 1050000 -379.71783 -379.71783 0.19315146 0.16293785 -0.12222029 0.5387368 -379.71783 0 1050100 -379.71783 -379.71783 -0.0014729826 -0.0013960907 -0.0029173179 -0.00010553911 -379.71783 0 1050200 -379.71783 -379.71783 -2.6380743e-05 -2.0502393e-05 -4.2318533e-06 -5.4407982e-05 -379.71783 0 1050300 -379.71783 -379.71783 -1.7479535e-07 -1.5326246e-07 -2.0671636e-07 -1.6440723e-07 -379.71783 0 1050345 -379.71783 -379.71783 -2.8987879e-08 -7.7359523e-08 -1.1557138e-08 1.9530238e-09 -379.71783 0 Loop time of 1.27332 on 1 procs for 624 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 = -379.714743515 -379.717827998 -379.717827998 Force two-norm initial, final = 0.644175 7.17358e-11 Force max component initial, final = 0.506031 6.76165e-11 Final line search alpha, max atom move = 1 6.76165e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1083 | 1.1083 | 1.1083 | 0.0 | 87.04 Neigh | 0.063767 | 0.063767 | 0.063767 | 0.0 | 5.01 Comm | 0.027348 | 0.027348 | 0.027348 | 0.0 | 2.15 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.05 Other | | 0.07309 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 Neighbor list builds = 92 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050345 -379.57493 -379.57493 105.01327 -285.28715 7.9322582 592.39471 -379.57493 0 1050400 -379.57836 -379.57836 -38.115372 -8.0051344 34.534833 -140.87582 -379.57836 0 1050500 -379.57847 -379.57847 0.92383837 0.32993963 0.22084768 2.2207278 -379.57847 0 1050600 -379.57847 -379.57847 0.018999803 0.902007 3.3956044 -4.240612 -379.57847 0 1050700 -379.57847 -379.57847 -0.031968023 0.37549747 -0.35985731 -0.11154423 -379.57847 0 1050800 -379.57847 -379.57847 -0.011930822 -0.19618747 0.079088423 0.081306579 -379.57847 0 1050837 -379.57847 -379.57847 0.0038484522 0.0070794087 -0.0021287627 0.0065947105 -379.57847 0 Loop time of 1.26199 on 1 procs for 492 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.574934741 -379.578469792 -379.578469792 Force two-norm initial, final = 0.604387 1.00533e-05 Force max component initial, final = 0.517632 6.18912e-06 Final line search alpha, max atom move = 1 6.18912e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0598 | 1.0598 | 1.0598 | 0.0 | 83.98 Neigh | 0.090141 | 0.090141 | 0.090141 | 0.0 | 7.14 Comm | 0.041513 | 0.041513 | 0.041513 | 0.0 | 3.29 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.05 Other | | 0.06985 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 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 : 1050837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050837 -379.45247 -379.45247 170.73669 -172.11997 73.573716 610.75632 -379.45247 0 1050900 -379.45613 -379.45613 -12.590158 12.733881 -54.248471 3.7441169 -379.45613 0 1051000 -379.4562 -379.4562 -4.2049816 1.1631807 -1.4769397 -12.301186 -379.4562 0 1051100 -379.45623 -379.45623 0.75009923 1.522627 0.55499876 0.17267191 -379.45623 0 1051200 -379.45623 -379.45623 0.23468783 0.25329851 0.24109009 0.20967489 -379.45623 0 1051300 -379.45623 -379.45623 -0.063383587 -0.13542662 0.076516927 -0.13124107 -379.45623 0 1051400 -379.45623 -379.45623 -0.0063234936 0.00035942272 -0.014332562 -0.0049973415 -379.45623 0 1051500 -379.45623 -379.45623 -1.4481833e-05 -1.9904204e-05 -1.4586249e-05 -8.9550469e-06 -379.45623 0 1051600 -379.45623 -379.45623 -5.3136454e-07 -3.8882728e-08 1.6339089e-08 -1.57155e-06 -379.45623 0 1051700 -379.45623 -379.45623 -8.1099278e-10 5.2355581e-09 -5.7396881e-09 -1.9288483e-09 -379.45623 0 1051792 -379.45623 -379.45623 2.3618442e-09 2.0759076e-09 7.0421627e-10 4.3054086e-09 -379.45623 0 Loop time of 1.87805 on 1 procs for 955 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 = -379.452468937 -379.456226924 -379.456226924 Force two-norm initial, final = 0.58722 5.24229e-12 Force max component initial, final = 0.533828 3.76296e-12 Final line search alpha, max atom move = 1 3.76296e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.597 | 1.597 | 1.597 | 0.0 | 85.03 Neigh | 0.12295 | 0.12295 | 0.12295 | 0.0 | 6.55 Comm | 0.044578 | 0.044578 | 0.044578 | 0.0 | 2.37 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.0010636 | 0.0010636 | 0.0010636 | 0.0 | 0.06 Other | | 0.1123 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35871 ave 35871 max 35871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35871 Ave neighs/atom = 309.233 Neighbor list builds = 181 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051792 -379.35436 -379.35436 207.92216 -116.25592 121.60646 618.41596 -379.35436 0 1051800 -379.35639 -379.35639 -69.526231 -119.33214 -100.62398 11.377421 -379.35639 0 1051900 -379.35791 -379.35791 -19.634474 -7.968835 -14.365332 -36.569256 -379.35791 0 1052000 -379.35793 -379.35793 3.8502139 1.9014962 4.0024982 5.6466473 -379.35793 0 1052100 -379.35793 -379.35793 -1.7183823 -1.5704983 -0.72814046 -2.8565082 -379.35793 0 1052200 -379.35793 -379.35793 0.84550219 1.6219495 1.2488228 -0.33426581 -379.35793 0 1052300 -379.35793 -379.35793 -0.0067674665 0.10745602 -0.035301229 -0.092457194 -379.35793 0 1052400 -379.35793 -379.35793 -0.088268598 -0.072069006 -0.0859296 -0.10680719 -379.35793 0 1052500 -379.35793 -379.35793 -0.0012810431 -0.0015178575 0.0083921812 -0.010717453 -379.35793 0 1052600 -379.35793 -379.35793 -0.0015365879 -0.0015569558 -0.00075953302 -0.0022932748 -379.35793 0 1052700 -379.35793 -379.35793 1.0773816e-05 -1.789934e-06 0.00010476984 -7.0658462e-05 -379.35793 0 1052800 -379.35793 -379.35793 6.9035091e-05 6.1454125e-05 8.4789369e-05 6.0861779e-05 -379.35793 0 1052900 -379.35793 -379.35793 -1.245776e-06 -9.3194448e-07 5.420641e-07 -3.3474475e-06 -379.35793 0 1053000 -379.35793 -379.35793 2.5344584e-09 -1.9345132e-09 6.715279e-09 2.8226094e-09 -379.35793 0 1053024 -379.35793 -379.35793 2.7097489e-09 2.2948484e-09 7.6054313e-09 -1.771033e-09 -379.35793 0 Loop time of 2.68101 on 1 procs for 1232 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 = -379.354356555 -379.357929463 -379.357929463 Force two-norm initial, final = 0.58331 7.26618e-12 Force max component initial, final = 0.540732 6.65234e-12 Final line search alpha, max atom move = 1 6.65234e-12 Iterations, force evaluations = 1232 2464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3732 | 2.3732 | 2.3732 | 0.0 | 88.52 Neigh | 0.058563 | 0.058563 | 0.058563 | 0.0 | 2.18 Comm | 0.051592 | 0.051592 | 0.051592 | 0.0 | 1.92 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.01 Modify | 0.001323 | 0.001323 | 0.001323 | 0.0 | 0.05 Other | | 0.196 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35856 ave 35856 max 35856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35856 Ave neighs/atom = 309.103 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053024 -379.28292 -379.28292 159.15377 -228.35275 145.58224 560.23183 -379.28292 0 1053100 -379.28541 -379.28541 7.1176549 -25.668795 -31.224158 78.245917 -379.28541 0 1053200 -379.28547 -379.28547 -0.034973293 -0.4354257 -0.20691314 0.53741896 -379.28547 0 1053300 -379.28547 -379.28547 -0.58747475 -0.72511879 -0.3116582 -0.72564727 -379.28547 0 1053400 -379.28547 -379.28547 -0.00069185915 -0.0048872811 -0.0054542637 0.0082659673 -379.28547 0 1053500 -379.28547 -379.28547 -7.1949983e-06 -1.7035244e-06 -1.3623162e-05 -6.2583089e-06 -379.28547 0 1053600 -379.28547 -379.28547 -1.3125821e-07 -7.4174631e-07 -1.9199895e-06 2.2679612e-06 -379.28547 0 1053700 -379.28547 -379.28547 -7.3509894e-09 -1.5256984e-08 4.958771e-09 -1.1754755e-08 -379.28547 0 1053736 -379.28547 -379.28547 3.1076146e-09 -5.898837e-09 9.8225446e-09 5.399136e-09 -379.28547 0 Loop time of 1.67482 on 1 procs for 712 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 = -379.282921407 -379.285471372 -379.285471372 Force two-norm initial, final = 0.557864 1.3046e-11 Force max component initial, final = 0.490081 8.59484e-12 Final line search alpha, max atom move = 1 8.59484e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4938 | 1.4938 | 1.4938 | 0.0 | 89.19 Neigh | 0.050619 | 0.050619 | 0.050619 | 0.0 | 3.02 Comm | 0.046666 | 0.046666 | 0.046666 | 0.0 | 2.79 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.04 Other | | 0.08276 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 1053736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053736 -379.23434 -379.23434 69.741735 -367.22339 136.34264 440.10596 -379.23434 0 1053800 -379.23554 -379.23554 -77.470396 -73.017551 -76.95555 -82.438089 -379.23554 0 1053900 -379.23566 -379.23566 -0.65936633 -0.20583647 -2.1603478 0.3880853 -379.23566 0 1054000 -379.23567 -379.23567 -0.16563292 -1.2140367 -0.23600263 0.95314058 -379.23567 0 1054100 -379.23567 -379.23567 0.06613118 0.0010640053 0.092686175 0.10464336 -379.23567 0 1054200 -379.23567 -379.23567 0.0031130386 0.0022965616 0.0058442708 0.0011982833 -379.23567 0 1054300 -379.23567 -379.23567 0.0010404709 0.0015820683 0.00053186616 0.0010074783 -379.23567 0 1054400 -379.23567 -379.23567 0.00026946022 0.0002103691 0.00028701187 0.00031099967 -379.23567 0 1054500 -379.23567 -379.23567 -5.4795433e-06 -8.3093452e-06 -5.8963593e-06 -2.2329255e-06 -379.23567 0 1054600 -379.23567 -379.23567 5.6313542e-11 -1.6038926e-08 5.5264714e-09 1.0681395e-08 -379.23567 0 1054647 -379.23567 -379.23567 7.9688273e-10 -7.1288237e-10 9.6027378e-09 -6.4992073e-09 -379.23567 0 Loop time of 1.94109 on 1 procs for 911 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 = -379.234335494 -379.235665288 -379.235665288 Force two-norm initial, final = 0.521142 1.03897e-11 Force max component initial, final = 0.385149 8.40466e-12 Final line search alpha, max atom move = 1 8.40466e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.691 | 1.691 | 1.691 | 0.0 | 87.12 Neigh | 0.087514 | 0.087514 | 0.087514 | 0.0 | 4.51 Comm | 0.040677 | 0.040677 | 0.040677 | 0.0 | 2.10 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0010276 | 0.0010276 | 0.0010276 | 0.0 | 0.05 Other | | 0.1206 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 Neighbor list builds = 122 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054647 -379.20674 -379.20674 49.599785 -254.85476 87.488709 316.1654 -379.20674 0 1054700 -379.20726 -379.20726 -5.8395011 -12.961662 43.143789 -47.70063 -379.20726 0 1054800 -379.20733 -379.20733 0.62799795 0.72364356 0.15418331 1.006167 -379.20733 0 1054900 -379.20733 -379.20733 0.33279102 0.77579645 0.42249488 -0.19991828 -379.20733 0 1055000 -379.20733 -379.20733 0.01930757 0.034831714 0.01285894 0.010232056 -379.20733 0 1055100 -379.20733 -379.20733 -0.013942362 -0.0091844317 -0.011628571 -0.021014083 -379.20733 0 1055200 -379.20733 -379.20733 -0.0030154064 0.0038613508 -0.0031343175 -0.0097732525 -379.20733 0 1055300 -379.20733 -379.20733 0.00015050876 0.00022682734 0.00030190668 -7.7207742e-05 -379.20733 0 1055400 -379.20733 -379.20733 0.0001283776 0.00016743313 0.00023950993 -2.1810261e-05 -379.20733 0 1055500 -379.20733 -379.20733 2.1033445e-08 -1.4175864e-08 2.4632412e-09 7.4812957e-08 -379.20733 0 1055540 -379.20733 -379.20733 -1.3583428e-08 -1.5908436e-08 -1.0669203e-08 -1.4172645e-08 -379.20733 0 Loop time of 2.44153 on 1 procs for 893 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 = -379.206744908 -379.207333197 -379.207333197 Force two-norm initial, final = 0.366406 2.1183e-11 Force max component initial, final = 0.276757 1.39304e-11 Final line search alpha, max atom move = 1 1.39304e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.113 | 2.113 | 2.113 | 0.0 | 86.54 Neigh | 0.066433 | 0.066433 | 0.066433 | 0.0 | 2.72 Comm | 0.058958 | 0.058958 | 0.058958 | 0.0 | 2.41 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.0010579 | 0.0010579 | 0.0010579 | 0.0 | 0.04 Other | | 0.2019 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 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 : 1055540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055540 -379.20097 -379.20097 45.475623 -31.741661 15.10472 153.06381 -379.20097 0 1055600 -379.2011 -379.2011 -0.21406494 8.4814459 -2.8478026 -6.2758382 -379.2011 0 1055700 -379.2011 -379.2011 5.4254296 -1.8569829 11.505727 6.6275446 -379.2011 0 1055800 -379.2011 -379.2011 0.034834448 0.093130853 0.052618743 -0.041246252 -379.2011 0 1055900 -379.2011 -379.2011 -0.00049677322 0.0036239969 -0.005266173 0.00015185642 -379.2011 0 1056000 -379.2011 -379.2011 -0.00056707743 -0.00058954557 -0.00050839426 -0.00060329245 -379.2011 0 1056098 -379.2011 -379.2011 1.6088319e-07 4.6363151e-07 4.0306719e-07 -3.8404913e-07 -379.2011 0 Loop time of 1.0714 on 1 procs for 558 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 = -379.200970978 -379.201104048 -379.201104048 Force two-norm initial, final = 0.138909 6.48186e-10 Force max component initial, final = 0.134008 4.05959e-10 Final line search alpha, max atom move = 1 4.05959e-10 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93354 | 0.93354 | 0.93354 | 0.0 | 87.13 Neigh | 0.038713 | 0.038713 | 0.038713 | 0.0 | 3.61 Comm | 0.030995 | 0.030995 | 0.030995 | 0.0 | 2.89 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.06 Other | | 0.06735 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35806 ave 35806 max 35806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35806 Ave neighs/atom = 308.672 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 : 1056098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056098 -379.21689 -379.21689 31.026121 193.00727 -47.814065 -52.114836 -379.21689 0 1056100 -379.2169 -379.2169 -2.9596781 -17.541665 -9.0146281 17.677258 -379.2169 0 1056200 -379.21697 -379.21697 9.2287996 10.596546 14.187417 2.9024349 -379.21697 0 1056300 -379.21698 -379.21698 -3.0558642 -2.1050782 -1.9961467 -5.0663676 -379.21698 0 1056400 -379.21698 -379.21698 -3.2091747 -1.6468935 -2.5882798 -5.3923509 -379.21698 0 1056500 -379.21698 -379.21698 0.61129068 0.33221766 0.87367764 0.62797675 -379.21698 0 1056600 -379.21698 -379.21698 0.048671928 -0.00086130128 0.094016784 0.0528603 -379.21698 0 1056700 -379.21698 -379.21698 0.0022698716 -8.230145e-05 0.0046026505 0.0022892659 -379.21698 0 1056800 -379.21698 -379.21698 6.7160285e-05 1.6586937e-05 0.00010765611 7.7237805e-05 -379.21698 0 1056900 -379.21698 -379.21698 2.0838025e-08 2.4709151e-07 -1.5058486e-07 -3.3992577e-08 -379.21698 0 1057000 -379.21698 -379.21698 -7.7172724e-09 -6.9120053e-09 -6.1257742e-09 -1.0114038e-08 -379.21698 0 1057012 -379.21698 -379.21698 -7.3574814e-09 -1.1770556e-08 -1.66675e-09 -8.6351381e-09 -379.21698 0 Loop time of 1.82551 on 1 procs for 914 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 = -379.216885282 -379.216980924 -379.216980924 Force two-norm initial, final = 0.181052 1.3501e-11 Force max component initial, final = 0.168993 1.03047e-11 Final line search alpha, max atom move = 1 1.03047e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6356 | 1.6356 | 1.6356 | 0.0 | 89.60 Neigh | 0.012911 | 0.012911 | 0.012911 | 0.0 | 0.71 Comm | 0.048492 | 0.048492 | 0.048492 | 0.0 | 2.66 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.05 Other | | 0.1273 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35826 ave 35826 max 35826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35826 Ave neighs/atom = 308.845 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 : 1057012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057012 -379.25377 -379.25377 -16.739564 340.25973 -101.2286 -289.24983 -379.25377 0 1057100 -379.25439 -379.25439 -0.42060387 -0.21687971 -15.503988 14.459056 -379.25439 0 1057200 -379.25441 -379.25441 -2.1668966 -3.7987652 -0.78106255 -1.920862 -379.25441 0 1057300 -379.25441 -379.25441 0.19847475 1.4397524 -2.2488793 1.4045512 -379.25441 0 1057400 -379.25441 -379.25441 0.07578457 0.089037192 0.05960116 0.078715359 -379.25441 0 1057500 -379.25441 -379.25441 0.014181201 0.0072436745 -0.0059416242 0.041241551 -379.25441 0 1057600 -379.25441 -379.25441 0.0018293583 0.0034731164 0.0025167499 -0.00050179138 -379.25441 0 1057700 -379.25441 -379.25441 0.0014050701 -0.00012129291 0.001001064 0.0033354392 -379.25441 0 1057800 -379.25441 -379.25441 8.9080514e-08 3.6832459e-07 -1.0942138e-07 8.3383316e-09 -379.25441 0 1057900 -379.25441 -379.25441 6.8653995e-08 7.635273e-08 8.870648e-09 1.2073861e-07 -379.25441 0 1057959 -379.25441 -379.25441 -1.2639495e-08 -2.0006373e-09 -1.2697574e-08 -2.3220275e-08 -379.25441 0 Loop time of 2.79879 on 1 procs for 947 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 = -379.253773747 -379.254409416 -379.254409416 Force two-norm initial, final = 0.404208 2.36078e-11 Force max component initial, final = 0.297922 2.03334e-11 Final line search alpha, max atom move = 1 2.03334e-11 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.51 | 2.51 | 2.51 | 0.0 | 89.68 Neigh | 0.052321 | 0.052321 | 0.052321 | 0.0 | 1.87 Comm | 0.039831 | 0.039831 | 0.039831 | 0.0 | 1.42 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.0011213 | 0.0011213 | 0.0011213 | 0.0 | 0.04 Other | | 0.1953 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 1057959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057959 -379.31211 -379.31211 -122.21298 302.68675 -125.01827 -544.30742 -379.31211 0 1058000 -379.31404 -379.31404 -26.401975 -38.534215 30.919397 -71.591108 -379.31404 0 1058100 -379.31416 -379.31416 1.0527055 3.6332701 2.2993094 -2.774463 -379.31416 0 1058200 -379.31417 -379.31417 -1.5182418 0.4855865 -0.53938113 -4.5009308 -379.31417 0 1058300 -379.31417 -379.31417 -3.5328352 -4.0622194 -4.2957598 -2.2405264 -379.31417 0 1058400 -379.31417 -379.31417 -0.68001665 -1.0477338 -0.93597465 -0.056341515 -379.31417 0 1058500 -379.31417 -379.31417 0.24464222 0.50344406 0.31829899 -0.087816391 -379.31417 0 1058600 -379.31417 -379.31417 -0.055576241 -0.061162139 -0.039191055 -0.066375527 -379.31417 0 1058700 -379.31417 -379.31417 -1.2551756e-05 0.00020813256 6.2108199e-06 -0.00025199865 -379.31417 0 1058800 -379.31417 -379.31417 5.8634412e-06 7.8081405e-06 7.5729468e-06 2.2092364e-06 -379.31417 0 1058879 -379.31417 -379.31417 -4.5683055e-07 -5.7303778e-07 -3.5587127e-07 -4.4158261e-07 -379.31417 0 Loop time of 3.10663 on 1 procs for 920 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 = -379.312114853 -379.314169317 -379.314169317 Force two-norm initial, final = 0.564357 7.09831e-10 Force max component initial, final = 0.476514 5.01387e-10 Final line search alpha, max atom move = 1 5.01387e-10 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6717 | 2.6717 | 2.6717 | 0.0 | 86.00 Neigh | 0.12427 | 0.12427 | 0.12427 | 0.0 | 4.00 Comm | 0.063857 | 0.063857 | 0.063857 | 0.0 | 2.06 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.0010555 | 0.0010555 | 0.0010555 | 0.0 | 0.03 Other | | 0.2456 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 1058879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058879 -379.39727 -379.39727 -281.89821 71.745027 -122.01256 -795.42708 -379.39727 0 1058900 -379.40066 -379.40066 -142.66782 -31.52805 -241.47406 -155.00135 -379.40066 0 1059000 -379.40162 -379.40162 -25.716406 -34.341952 -5.919768 -36.887497 -379.40162 0 1059100 -379.40168 -379.40168 -7.8904227 -6.8235332 -6.5859206 -10.261814 -379.40168 0 1059200 -379.40169 -379.40169 0.94866515 0.74088633 -0.29054898 2.3956581 -379.40169 0 1059300 -379.40169 -379.40169 -0.018767294 -0.011562297 0.0088793121 -0.053618898 -379.40169 0 1059400 -379.40169 -379.40169 -0.0011216113 -0.00085051602 0.002807568 -0.005321886 -379.40169 0 1059500 -379.40169 -379.40169 -9.8985726e-06 -2.5569486e-05 5.6351904e-06 -9.7614219e-06 -379.40169 0 1059555 -379.40169 -379.40169 6.8052246e-06 -5.2927673e-06 2.5199622e-05 5.088186e-07 -379.40169 0 Loop time of 2.34154 on 1 procs for 676 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 = -379.39726957 -379.401690333 -379.401690333 Force two-norm initial, final = 0.723337 4.17591e-08 Force max component initial, final = 0.696125 2.20427e-08 Final line search alpha, max atom move = 1 2.20427e-08 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9489 | 1.9489 | 1.9489 | 0.0 | 83.23 Neigh | 0.18539 | 0.18539 | 0.18539 | 0.0 | 7.92 Comm | 0.034121 | 0.034121 | 0.034121 | 0.0 | 1.46 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.04 Other | | 0.1721 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 Neighbor list builds = 154 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 : 1059555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059555 -379.51513 -379.51513 -327.93561 12.115674 -93.668122 -902.2544 -379.51513 0 1059600 -379.52025 -379.52025 -42.807955 -69.427158 -17.22018 -41.776526 -379.52025 0 1059700 -379.52063 -379.52063 11.100136 11.721936 6.8990115 14.679461 -379.52063 0 1059800 -379.52064 -379.52064 3.6278997 3.2500571 2.6320212 5.0016207 -379.52064 0 1059900 -379.52064 -379.52064 0.10149189 0.15514414 0.18630009 -0.036968549 -379.52064 0 1060000 -379.52064 -379.52064 0.0017696033 0.0015563223 -0.0011397189 0.0048922066 -379.52064 0 1060100 -379.52064 -379.52064 8.4789362e-05 -2.1886036e-05 0.00021848998 5.7764144e-05 -379.52064 0 1060200 -379.52064 -379.52064 4.2146639e-05 3.9770721e-05 7.5658702e-05 1.1010495e-05 -379.52064 0 1060300 -379.52064 -379.52064 -7.1207916e-07 -7.9148404e-07 -6.9601946e-07 -6.4873398e-07 -379.52064 0 1060400 -379.52064 -379.52064 -6.7198686e-09 -1.8911138e-09 -7.2558517e-09 -1.101264e-08 -379.52064 0 1060480 -379.52064 -379.52064 9.8627904e-09 1.1158124e-08 5.944953e-10 1.7835751e-08 -379.52064 0 Loop time of 3.1945 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 = -379.51512663 -379.52063592 -379.52063592 Force two-norm initial, final = 0.815982 1.86456e-11 Force max component initial, final = 0.789184 1.56012e-11 Final line search alpha, max atom move = 1 1.56012e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8374 | 2.8374 | 2.8374 | 0.0 | 88.82 Neigh | 0.05442 | 0.05442 | 0.05442 | 0.0 | 1.70 Comm | 0.089803 | 0.089803 | 0.089803 | 0.0 | 2.81 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.0011644 | 0.0011644 | 0.0011644 | 0.0 | 0.04 Other | | 0.2115 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060480 -379.66081 -379.66081 -256.50769 135.31184 -41.194992 -863.63991 -379.66081 0 1060500 -379.66497 -379.66497 39.132351 28.853107 32.261546 56.2824 -379.66497 0 1060600 -379.66572 -379.66572 10.31483 8.7187007 13.461151 8.7646386 -379.66572 0 1060700 -379.66572 -379.66572 -0.10421001 -1.4522577 -0.84417827 1.983806 -379.66572 0 1060800 -379.66572 -379.66572 -0.031150998 -0.091338773 0.69166839 -0.69378261 -379.66572 0 1060900 -379.66572 -379.66572 0.65018641 1.0200136 0.33015073 0.60039492 -379.66572 0 1061000 -379.66572 -379.66572 0.0057157517 0.0050494504 0.0042937364 0.0078040681 -379.66572 0 1061100 -379.66572 -379.66572 -1.0589067e-05 2.6709387e-06 1.2911287e-05 -4.7349426e-05 -379.66572 0 1061160 -379.66572 -379.66572 -3.3023409e-06 -1.9302436e-05 -6.1195073e-06 1.5514921e-05 -379.66572 0 Loop time of 1.974 on 1 procs for 680 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 = -379.660806395 -379.665722601 -379.665722601 Force two-norm initial, final = 0.79155 2.25192e-08 Force max component initial, final = 0.754999 1.68651e-08 Final line search alpha, max atom move = 1 1.68651e-08 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7736 | 1.7736 | 1.7736 | 0.0 | 89.85 Neigh | 0.060282 | 0.060282 | 0.060282 | 0.0 | 3.05 Comm | 0.032569 | 0.032569 | 0.032569 | 0.0 | 1.65 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.04 Other | | 0.1066 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 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 : 1061160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061160 -379.82216 -379.82216 -138.26429 315.94157 28.461856 -759.19629 -379.82216 0 1061200 -379.8257 -379.8257 32.056588 26.472085 -3.5435345 73.241213 -379.8257 0 1061300 -379.82591 -379.82591 3.6126644 25.270831 6.5382086 -20.971047 -379.82591 0 1061400 -379.82598 -379.82598 -7.3128045 -10.732229 -8.6404716 -2.5657131 -379.82598 0 1061500 -379.82599 -379.82599 -0.46823149 -0.41643949 0.1517205 -1.1399755 -379.82599 0 1061600 -379.82599 -379.82599 0.10018933 0.10836905 0.21466564 -0.022466683 -379.82599 0 1061700 -379.82599 -379.82599 0.017726559 0.028312305 0.014796961 0.01007041 -379.82599 0 1061800 -379.82599 -379.82599 0.0066962722 0.0079245456 0.0027597692 0.0094045018 -379.82599 0 1061900 -379.82599 -379.82599 1.1368674e-05 0.0002581525 0.00021221131 -0.00043625779 -379.82599 0 1062000 -379.82599 -379.82599 1.7614663e-08 -5.0894367e-08 8.4702127e-08 1.9036228e-08 -379.82599 0 1062042 -379.82599 -379.82599 -1.2221646e-09 -1.0398066e-09 -2.5996019e-09 -2.7085339e-11 -379.82599 0 Loop time of 2.23654 on 1 procs for 882 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 = -379.822160872 -379.825986079 -379.825986079 Force two-norm initial, final = 0.74566 2.94464e-12 Force max component initial, final = 0.66344 2.2714e-12 Final line search alpha, max atom move = 1 2.2714e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8703 | 1.8703 | 1.8703 | 0.0 | 83.63 Neigh | 0.14556 | 0.14556 | 0.14556 | 0.0 | 6.51 Comm | 0.0669 | 0.0669 | 0.0669 | 0.0 | 2.99 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 0.05 Other | | 0.1525 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 Neighbor list builds = 156 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062042 -379.9863 -379.9863 -30.469067 461.9985 103.01265 -656.41836 -379.9863 0 1062100 -379.98907 -379.98907 -10.27991 -29.030062 -12.41885 10.609183 -379.98907 0 1062200 -379.98914 -379.98914 -0.94424846 -1.7787411 -4.0081648 2.9541605 -379.98914 0 1062300 -379.98914 -379.98914 -3.0815988 -2.6082449 -2.6563336 -3.9802178 -379.98914 0 1062400 -379.98914 -379.98914 -0.52149304 -0.61434063 -0.44721175 -0.50292674 -379.98914 0 1062500 -379.98914 -379.98914 -0.0007153167 0.026751321 0.006997347 -0.035894619 -379.98914 0 1062600 -379.98914 -379.98914 -0.0033827617 0.0023555715 -0.020629833 0.0081259769 -379.98914 0 1062700 -379.98914 -379.98914 0.0017664524 0.0022124978 0.00063789279 0.0024489665 -379.98914 0 1062800 -379.98914 -379.98914 -1.8225307e-05 0.00030930474 -0.0003627798 -1.20086e-06 -379.98914 0 1062900 -379.98914 -379.98914 6.5312228e-08 4.3343177e-08 9.3879203e-08 5.8714303e-08 -379.98914 0 1063000 -379.98914 -379.98914 1.1566783e-09 -1.8216729e-08 -3.9733437e-09 2.5660107e-08 -379.98914 0 1063027 -379.98914 -379.98914 2.8666911e-09 3.159345e-09 -8.0974499e-10 6.2504733e-09 -379.98914 0 Loop time of 3.78617 on 1 procs for 985 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.986304473 -379.989138208 -379.989138208 Force two-norm initial, final = 0.729553 9.7029e-12 Force max component initial, final = 0.573508 5.46255e-12 Final line search alpha, max atom move = 1 5.46255e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1974 | 3.1974 | 3.1974 | 0.0 | 84.45 Neigh | 0.21519 | 0.21519 | 0.21519 | 0.0 | 5.68 Comm | 0.0632 | 0.0632 | 0.0632 | 0.0 | 1.67 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0012944 | 0.0012944 | 0.0012944 | 0.0 | 0.03 Other | | 0.3089 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 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 : 1063027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063027 -380.14257 -380.14257 2.7519324 471.52968 156.02758 -619.30146 -380.14257 0 1063100 -380.14474 -380.14474 -6.0846953 -7.8867282 -3.1053685 -7.2619891 -380.14474 0 1063200 -380.14475 -380.14475 -5.624728 -3.6042213 -5.2739716 -7.9959911 -380.14475 0 1063300 -380.14476 -380.14476 -2.4464299 -2.7879314 -4.6687941 0.11743568 -380.14476 0 1063400 -380.14476 -380.14476 -0.001742264 -0.041926875 -0.02089209 0.057592174 -380.14476 0 1063500 -380.14476 -380.14476 0.0051961602 0.12270424 -0.024306892 -0.082808865 -380.14476 0 1063600 -380.14476 -380.14476 -0.041875455 -0.021985006 -0.043554176 -0.060087183 -380.14476 0 1063700 -380.14476 -380.14476 -0.0027601324 -0.022028628 -0.021865403 0.035613634 -380.14476 0 1063800 -380.14476 -380.14476 0.00022786002 0.00052539525 0.00069065042 -0.00053246561 -380.14476 0 1063900 -380.14476 -380.14476 4.6864553e-07 8.259463e-06 -5.8023879e-06 -1.0511385e-06 -380.14476 0 1064000 -380.14476 -380.14476 9.289413e-10 1.8516745e-09 -3.289731e-09 4.2248804e-09 -380.14476 0 1064028 -380.14476 -380.14476 -4.6931157e-10 -1.2653003e-09 -3.1420743e-10 1.7157299e-10 -380.14476 0 Loop time of 3.83239 on 1 procs for 1001 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 = -380.142566898 -380.144755378 -380.144755378 Force two-norm initial, final = 0.711355 4.2203e-12 Force max component initial, final = 0.54104 1.10501e-12 Final line search alpha, max atom move = 1 1.10501e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3945 | 3.3945 | 3.3945 | 0.0 | 88.57 Neigh | 0.07022 | 0.07022 | 0.07022 | 0.0 | 1.83 Comm | 0.084418 | 0.084418 | 0.084418 | 0.0 | 2.20 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.001204 | 0.001204 | 0.001204 | 0.0 | 0.03 Other | | 0.2818 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 1064028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064028 -380.28455 -380.28455 -56.542436 309.37437 174.15137 -653.15305 -380.28455 0 1064100 -380.28634 -380.28634 5.9999283 28.988947 -21.534912 10.54575 -380.28634 0 1064200 -380.28637 -380.28637 0.062538873 -0.82611577 1.5407764 -0.52704405 -380.28637 0 1064300 -380.28637 -380.28637 -0.95952975 0.044660237 -1.9607787 -0.96247075 -380.28637 0 1064400 -380.28637 -380.28637 -0.007899434 -0.013517607 0.00093784141 -0.011118537 -380.28637 0 1064500 -380.28637 -380.28637 -0.0090807675 -0.023646728 -0.006151336 0.0025557615 -380.28637 0 1064600 -380.28637 -380.28637 -2.6632147e-05 -6.6281092e-05 2.0005871e-05 -3.3621221e-05 -380.28637 0 1064700 -380.28637 -380.28637 -9.5219015e-08 9.7409073e-08 -4.9234894e-07 1.0928282e-07 -380.28637 0 1064800 -380.28637 -380.28637 9.2837024e-09 8.6141957e-08 -8.760059e-09 -4.953079e-08 -380.28637 0 1064809 -380.28637 -380.28637 -9.4728689e-09 8.1084071e-08 -5.1528783e-08 -5.7973895e-08 -380.28637 0 Loop time of 2.50678 on 1 procs for 781 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 = -380.284548823 -380.286371086 -380.286371086 Force two-norm initial, final = 0.663808 9.99036e-11 Force max component initial, final = 0.570599 7.08142e-11 Final line search alpha, max atom move = 1 7.08142e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1614 | 2.1614 | 2.1614 | 0.0 | 86.22 Neigh | 0.057651 | 0.057651 | 0.057651 | 0.0 | 2.30 Comm | 0.057792 | 0.057792 | 0.057792 | 0.0 | 2.31 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.04 Other | | 0.2288 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 1064809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064809 -380.40813 -380.40813 -107.29223 132.19937 205.14496 -659.22102 -380.40813 0 1064900 -380.40963 -380.40963 0.44479726 1.5366899 1.127422 -1.3297202 -380.40963 0 1065000 -380.40963 -380.40963 0.60866998 0.15424558 0.20402185 1.4677425 -380.40963 0 1065100 -380.40963 -380.40963 0.3839127 1.597488 1.2387538 -1.6845037 -380.40963 0 1065200 -380.40963 -380.40963 -0.61412856 -1.0585655 -1.4445915 0.66077128 -380.40963 0 1065292 -380.40963 -380.40963 -0.014663063 -0.035162201 0.0058476533 -0.01467464 -380.40963 0 Loop time of 1.22086 on 1 procs for 483 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.408131373 -380.409630859 -380.409630859 Force two-norm initial, final = 0.624856 3.60013e-05 Force max component initial, final = 0.575869 3.07092e-05 Final line search alpha, max atom move = 1 3.07092e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0049 | 1.0049 | 1.0049 | 0.0 | 82.31 Neigh | 0.13455 | 0.13455 | 0.13455 | 0.0 | 11.02 Comm | 0.021798 | 0.021798 | 0.021798 | 0.0 | 1.79 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.04 Other | | 0.05897 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 1065292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065292 -380.50915 -380.50915 -131.03636 -33.585193 243.3168 -602.84068 -380.50915 0 1065300 -380.5099 -380.5099 -5.6797093 42.564641 19.315211 -78.91898 -380.5099 0 1065400 -380.51032 -380.51032 3.702331 47.565816 -12.5394 -23.919424 -380.51032 0 1065500 -380.51034 -380.51034 0.46246738 -0.22452632 0.26948672 1.3424417 -380.51034 0 1065600 -380.51034 -380.51034 0.020728674 -0.033185128 0.12402696 -0.02865581 -380.51034 0 1065700 -380.51034 -380.51034 -0.00021974638 0.00066243218 -0.00079653735 -0.00052513397 -380.51034 0 1065800 -380.51034 -380.51034 -1.1651084e-07 1.5785673e-08 -1.1777539e-07 -2.4754279e-07 -380.51034 0 1065900 -380.51034 -380.51034 -1.700724e-09 -1.4791267e-09 -2.7637572e-09 -8.5928818e-10 -380.51034 0 1065952 -380.51034 -380.51034 1.3367817e-09 9.3368203e-10 1.296431e-09 1.7802321e-09 -380.51034 0 Loop time of 2.45663 on 1 procs for 660 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 = -380.509149697 -380.51033638 -380.51033638 Force two-norm initial, final = 0.576927 2.5155e-12 Force max component initial, final = 0.526572 1.55536e-12 Final line search alpha, max atom move = 1 1.55536e-12 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1227 | 2.1227 | 2.1227 | 0.0 | 86.41 Neigh | 0.12585 | 0.12585 | 0.12585 | 0.0 | 5.12 Comm | 0.073789 | 0.073789 | 0.073789 | 0.0 | 3.00 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.03 Other | | 0.1334 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36006 ave 36006 max 36006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36006 Ave neighs/atom = 310.397 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 : 1065952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065952 -380.58462 -380.58462 -152.65412 -207.97136 260.52311 -510.5141 -380.58462 0 1066000 -380.58546 -380.58546 -24.877326 20.025993 -107.44667 12.7887 -380.58546 0 1066100 -380.58551 -380.58551 -0.015647535 0.2618889 0.30595363 -0.61478514 -380.58551 0 1066200 -380.58551 -380.58551 0.17531763 0.062374109 0.26217538 0.20140341 -380.58551 0 1066300 -380.58551 -380.58551 -0.0064416067 -0.010767839 0.007835391 -0.016392372 -380.58551 0 1066400 -380.58551 -380.58551 5.7904969e-07 2.9608868e-05 -2.0409802e-05 -7.4619165e-06 -380.58551 0 1066432 -380.58551 -380.58551 -3.4821827e-07 -3.161439e-06 6.6965873e-07 1.4471254e-06 -380.58551 0 Loop time of 1.1088 on 1 procs for 480 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 = -380.584618923 -380.585505802 -380.585505802 Force two-norm initial, final = 0.538879 3.11895e-09 Force max component initial, final = 0.445881 2.7611e-09 Final line search alpha, max atom move = 1 2.7611e-09 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92664 | 0.92664 | 0.92664 | 0.0 | 83.57 Neigh | 0.068429 | 0.068429 | 0.068429 | 0.0 | 6.17 Comm | 0.022551 | 0.022551 | 0.022551 | 0.0 | 2.03 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.05 Other | | 0.09053 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 1066432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066432 -380.63406 -380.63406 -190.75338 -408.29224 235.74361 -399.71151 -380.63406 0 1066500 -380.63466 -380.63466 -9.777323 -10.20991 -2.4862291 -16.635829 -380.63466 0 1066600 -380.63468 -380.63468 -0.67614818 0.026495468 2.9759425 -5.0308825 -380.63468 0 1066700 -380.63469 -380.63469 -0.34022898 0.65744492 -0.90515472 -0.77297714 -380.63469 0 1066800 -380.63469 -380.63469 -0.8617001 -1.1183193 -0.051397691 -1.4153833 -380.63469 0 1066900 -380.63469 -380.63469 -0.0038882119 -0.0061659311 -0.00091299618 -0.0045857084 -380.63469 0 1066987 -380.63469 -380.63469 0.00031701018 -0.00045499199 0.0012922921 0.00011373044 -380.63469 0 Loop time of 1.1773 on 1 procs for 555 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 = -380.634061159 -380.634685657 -380.634685657 Force two-norm initial, final = 0.544251 1.43102e-06 Force max component initial, final = 0.356558 1.12809e-06 Final line search alpha, max atom move = 1 1.12809e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99221 | 0.99221 | 0.99221 | 0.0 | 84.28 Neigh | 0.049222 | 0.049222 | 0.049222 | 0.0 | 4.18 Comm | 0.024689 | 0.024689 | 0.024689 | 0.0 | 2.10 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.05 Other | | 0.1104 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36074 ave 36074 max 36074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36074 Ave neighs/atom = 310.983 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066987 -380.65901 -380.65901 -194.83987 -543.77377 213.56104 -254.30687 -380.65901 0 1067000 -380.65932 -380.65932 -0.63602839 1.1265917 -6.6564112 3.6217344 -380.65932 0 1067100 -380.65938 -380.65938 3.7164101 3.2870101 7.6615629 0.20065723 -380.65938 0 1067200 -380.65938 -380.65938 -2.1038955 -2.0765844 -2.0594258 -2.1756762 -380.65938 0 1067300 -380.65938 -380.65938 -0.08185152 -0.3059002 -0.39640311 0.45674875 -380.65938 0 1067400 -380.65938 -380.65938 -0.017931498 0.13875866 -0.13855152 -0.054001637 -380.65938 0 1067500 -380.65938 -380.65938 -0.0027886701 -0.0019116754 -0.0022920501 -0.0041622847 -380.65938 0 1067600 -380.65938 -380.65938 -2.707812e-05 2.8913288e-05 -3.8007342e-05 -7.2140306e-05 -380.65938 0 1067700 -380.65938 -380.65938 -1.7795046e-07 -2.0680328e-07 -1.2535769e-07 -2.016904e-07 -380.65938 0 1067800 -380.65938 -380.65938 3.552091e-08 4.6508188e-08 6.3730363e-09 5.3681507e-08 -380.65938 0 1067856 -380.65938 -380.65938 -1.5856548e-09 -9.1908347e-11 -1.8778635e-09 -2.7871927e-09 -380.65938 0 Loop time of 1.91161 on 1 procs for 869 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 = -380.65901205 -380.659377578 -380.659377578 Force two-norm initial, final = 0.558796 4.66705e-12 Force max component initial, final = 0.474803 2.43353e-12 Final line search alpha, max atom move = 1 2.43353e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6794 | 1.6794 | 1.6794 | 0.0 | 87.85 Neigh | 0.063944 | 0.063944 | 0.063944 | 0.0 | 3.35 Comm | 0.064154 | 0.064154 | 0.064154 | 0.0 | 3.36 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.00095963 | 0.00095963 | 0.00095963 | 0.0 | 0.05 Other | | 0.1029 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1067856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067856 -380.66021 -380.66021 -122.4326 -531.41386 237.42534 -73.30929 -380.66021 0 1067900 -380.66037 -380.66037 -9.6026178 -20.049458 -6.9166203 -1.8417746 -380.66037 0 1068000 -380.66038 -380.66038 -2.2864116 -2.1777714 -2.2170601 -2.4644033 -380.66038 0 1068100 -380.66038 -380.66038 -0.55893639 -0.39879939 -0.073892908 -1.2041169 -380.66038 0 1068200 -380.66038 -380.66038 -0.13191253 -0.14712971 -0.22521277 -0.023395101 -380.66038 0 1068300 -380.66038 -380.66038 0.0015258901 -0.034740258 0.060776273 -0.021458344 -380.66038 0 1068400 -380.66038 -380.66038 -0.00017477106 0.0001007498 -0.0002170401 -0.00040802287 -380.66038 0 1068499 -380.66038 -380.66038 -2.8244776e-05 -0.00015736211 -0.0001016074 0.00017423518 -380.66038 0 Loop time of 1.1633 on 1 procs for 643 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.660213371 -380.660377573 -380.660377573 Force two-norm initial, final = 0.512925 2.24195e-07 Force max component initial, final = 0.463944 1.52101e-07 Final line search alpha, max atom move = 1 1.52101e-07 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0294 | 1.0294 | 1.0294 | 0.0 | 88.49 Neigh | 0.030091 | 0.030091 | 0.030091 | 0.0 | 2.59 Comm | 0.026233 | 0.026233 | 0.026233 | 0.0 | 2.26 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.06 Other | | 0.07677 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1068499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068499 -380.63774 -380.63774 -4.0433524 -400.51322 281.17905 107.20412 -380.63774 0 1068500 -380.63782 -380.63782 11.622728 10.210584 47.100482 -22.442883 -380.63782 0 1068600 -380.63785 -380.63785 1.658452 3.2814522 -3.9305607 5.6244645 -380.63785 0 1068700 -380.63786 -380.63786 -0.011800649 -0.011012245 -0.0079053824 -0.016484321 -380.63786 0 1068800 -380.63786 -380.63786 -0.00030713696 -0.0011402255 9.4458474e-05 0.00012435619 -380.63786 0 1068872 -380.63786 -380.63786 1.1533167e-06 -0.00022387716 0.0001827445 4.4592605e-05 -380.63786 0 Loop time of 1.42457 on 1 procs for 373 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 = -380.637740894 -380.637855407 -380.637855407 Force two-norm initial, final = 0.437576 2.75518e-07 Force max component initial, final = 0.349633 1.95494e-07 Final line search alpha, max atom move = 1 1.95494e-07 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2735 | 1.2735 | 1.2735 | 0.0 | 89.39 Neigh | 0.01649 | 0.01649 | 0.01649 | 0.0 | 1.16 Comm | 0.043452 | 0.043452 | 0.043452 | 0.0 | 3.05 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.03 Other | | 0.09058 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1068872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068872 -380.59301 -380.59301 129.92073 -220.73027 323.7479 286.74455 -380.59301 0 1068900 -380.59321 -380.59321 -5.6961278 0.91949145 30.963522 -48.971397 -380.59321 0 1069000 -380.59324 -380.59324 0.7797622 1.000524 1.5431733 -0.20441073 -380.59324 0 1069100 -380.59324 -380.59324 0.29659122 -1.6360885 0.12570092 2.4001613 -380.59324 0 1069200 -380.59324 -380.59324 0.16776272 0.078115002 0.11813602 0.30703715 -380.59324 0 1069300 -380.59324 -380.59324 -0.00016099985 0.002793272 0.0086387952 -0.011915067 -380.59324 0 1069400 -380.59324 -380.59324 -4.6211511e-06 -0.00010709224 0.00010744474 -1.4215956e-05 -380.59324 0 1069481 -380.59324 -380.59324 -5.2728783e-06 -3.5059342e-06 -6.0543358e-06 -6.2583649e-06 -380.59324 0 Loop time of 2.39239 on 1 procs for 609 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 = -380.593005467 -380.593240194 -380.593240194 Force two-norm initial, final = 0.425693 8.27731e-09 Force max component initial, final = 0.282619 5.46314e-09 Final line search alpha, max atom move = 1 5.46314e-09 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9782 | 1.9782 | 1.9782 | 0.0 | 82.69 Neigh | 0.13457 | 0.13457 | 0.13457 | 0.0 | 5.62 Comm | 0.065034 | 0.065034 | 0.065034 | 0.0 | 2.72 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.03 Other | | 0.2136 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36062 ave 36062 max 36062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36062 Ave neighs/atom = 310.879 Neighbor list builds = 81 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 : 1069481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069481 -380.53094 -380.53094 245.70235 -83.597376 340.09139 480.61304 -380.53094 0 1069500 -380.53152 -380.53152 23.304043 6.8149945 26.522547 36.574587 -380.53152 0 1069600 -380.5316 -380.5316 -1.8250352 -1.0179344 -2.2448967 -2.2122745 -380.5316 0 1069700 -380.5316 -380.5316 -2.3366467 -2.8611281 -1.2617686 -2.8870436 -380.5316 0 1069800 -380.53161 -380.53161 -1.2502019 -1.1345092 -1.4766293 -1.1394672 -380.53161 0 1069900 -380.53161 -380.53161 -0.15448736 0.38325003 -0.36050232 -0.4862098 -380.53161 0 1070000 -380.53161 -380.53161 -0.11052974 -0.096440063 -0.31449175 0.079342608 -380.53161 0 1070100 -380.53161 -380.53161 -0.57884531 -0.42831432 -0.82429751 -0.48392408 -380.53161 0 1070200 -380.53161 -380.53161 0.003954128 -0.055098109 0.021473132 0.045487361 -380.53161 0 1070300 -380.53161 -380.53161 0.0044019367 0.022054445 0.0011372869 -0.0099859214 -380.53161 0 1070400 -380.53161 -380.53161 7.064029e-05 -0.00015330542 0.0005394347 -0.00017420841 -380.53161 0 1070500 -380.53161 -380.53161 1.6544049e-05 2.1448478e-05 7.7146157e-06 2.0469053e-05 -380.53161 0 1070549 -380.53161 -380.53161 6.7386538e-07 1.1936989e-06 -3.0985382e-07 1.1377511e-06 -380.53161 0 Loop time of 2.8649 on 1 procs for 1068 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 = -380.530940573 -380.531606552 -380.531606552 Force two-norm initial, final = 0.52558 1.5299e-09 Force max component initial, final = 0.41959 1.04247e-09 Final line search alpha, max atom move = 1 1.04247e-09 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5448 | 2.5448 | 2.5448 | 0.0 | 88.83 Neigh | 0.066794 | 0.066794 | 0.066794 | 0.0 | 2.33 Comm | 0.068383 | 0.068383 | 0.068383 | 0.0 | 2.39 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.001368 | 0.001368 | 0.001368 | 0.0 | 0.05 Other | | 0.1833 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36018 ave 36018 max 36018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36018 Ave neighs/atom = 310.5 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070549 -380.46033 -380.46033 275.7397 -103.4031 309.37726 621.24495 -380.46033 0 1070600 -380.46155 -380.46155 -6.7011954 -19.304576 17.173085 -17.972096 -380.46155 0 1070700 -380.46159 -380.46159 1.3712021 5.6574656 4.2791471 -5.8230063 -380.46159 0 1070800 -380.4616 -380.4616 0.87163696 1.1774027 0.93908443 0.49842378 -380.4616 0 1070900 -380.4616 -380.4616 0.046690308 0.095424732 0.036722192 0.0079239993 -380.4616 0 1071000 -380.4616 -380.4616 9.5340085e-05 5.9976435e-05 -0.00022626435 0.00045230817 -380.4616 0 1071058 -380.4616 -380.4616 4.7423419e-05 -2.7090697e-05 7.6959946e-05 9.2401007e-05 -380.4616 0 Loop time of 1.74374 on 1 procs for 509 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 = -380.460326543 -380.461595637 -380.461595637 Force two-norm initial, final = 0.623849 1.08746e-07 Force max component initial, final = 0.542452 8.06763e-08 Final line search alpha, max atom move = 1 8.06763e-08 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.505 | 1.505 | 1.505 | 0.0 | 86.31 Neigh | 0.065369 | 0.065369 | 0.065369 | 0.0 | 3.75 Comm | 0.048987 | 0.048987 | 0.048987 | 0.0 | 2.81 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.03 Other | | 0.1236 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 Neighbor list builds = 84 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071058 -380.39046 -380.39046 220.75329 -218.56329 256.12923 624.69391 -380.39046 0 1071100 -380.3918 -380.3918 -1.9833839 -15.604862 -5.9275311 15.582241 -380.3918 0 1071200 -380.39186 -380.39186 0.079431539 -0.13610758 0.11378053 0.26062167 -380.39186 0 1071300 -380.39186 -380.39186 -0.15352523 -0.15705326 -0.46628635 0.16276393 -380.39186 0 1071400 -380.39186 -380.39186 0.055915618 0.055379807 -0.058822624 0.17118967 -380.39186 0 1071500 -380.39186 -380.39186 0.00033713475 0.00044572364 0.00063590156 -7.0220936e-05 -380.39186 0 1071600 -380.39186 -380.39186 -1.957856e-06 -3.2216599e-06 -4.3600773e-07 -2.2159005e-06 -380.39186 0 1071680 -380.39186 -380.39186 1.6091062e-09 2.4694281e-09 -2.8527638e-09 5.2106543e-09 -380.39186 0 Loop time of 2.49482 on 1 procs for 622 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.39046102 -380.391864412 -380.391864412 Force two-norm initial, final = 0.631733 1.21857e-11 Force max component initial, final = 0.545564 4.55006e-12 Final line search alpha, max atom move = 1 4.55006e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0878 | 2.0878 | 2.0878 | 0.0 | 83.68 Neigh | 0.14739 | 0.14739 | 0.14739 | 0.0 | 5.91 Comm | 0.058265 | 0.058265 | 0.058265 | 0.0 | 2.34 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.04 Other | | 0.2003 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 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 : 1071680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071680 -380.32797 -380.32797 97.283682 -398.88073 188.19163 502.54015 -380.32797 0 1071700 -380.32882 -380.32882 -9.3791419 -48.21099 -0.63825999 20.711824 -380.32882 0 1071800 -380.32893 -380.32893 -1.4580296 -2.0902755 4.8659316 -7.1497449 -380.32893 0 1071900 -380.32893 -380.32893 0.29873803 0.048917551 0.5112999 0.33599663 -380.32893 0 1072000 -380.32893 -380.32893 0.0075366203 0.0051732996 0.0073111332 0.010125428 -380.32893 0 1072014 -380.32893 -380.32893 0.0032486384 0.0059310312 0.0062966315 -0.0024817476 -380.32893 0 Loop time of 1.40026 on 1 procs for 334 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 = -380.327967558 -380.328931585 -380.328931585 Force two-norm initial, final = 0.591998 1.77821e-05 Force max component initial, final = 0.438953 5.49986e-06 Final line search alpha, max atom move = 1 5.49986e-06 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2189 | 1.2189 | 1.2189 | 0.0 | 87.05 Neigh | 0.05648 | 0.05648 | 0.05648 | 0.0 | 4.03 Comm | 0.032603 | 0.032603 | 0.032603 | 0.0 | 2.33 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.01 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.03 Other | | 0.09179 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 1072014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072014 -380.27816 -380.27816 17.970953 -408.4082 116.59882 345.72224 -380.27816 0 1072100 -380.27863 -380.27863 10.180891 4.3967924 23.250107 2.8957726 -380.27863 0 1072200 -380.27863 -380.27863 0.55248648 0.037214272 -0.22360247 1.8438476 -380.27863 0 1072300 -380.27863 -380.27863 -1.3026388 -0.31383969 0.5891973 -4.1832739 -380.27863 0 1072400 -380.27863 -380.27863 0.41651296 -0.86337657 0.71907396 1.3938415 -380.27863 0 1072500 -380.27864 -380.27864 0.3649183 1.1149269 0.014584446 -0.034756457 -380.27864 0 1072576 -380.27864 -380.27864 0.0053753556 0.0059745307 -0.005281926 0.015433462 -380.27864 0 Loop time of 1.63907 on 1 procs for 562 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 = -380.278157285 -380.278635016 -380.278635016 Force two-norm initial, final = 0.482681 1.7495e-05 Force max component initial, final = 0.35676 1.34794e-05 Final line search alpha, max atom move = 1 1.34794e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4116 | 1.4116 | 1.4116 | 0.0 | 86.12 Neigh | 0.067174 | 0.067174 | 0.067174 | 0.0 | 4.10 Comm | 0.026308 | 0.026308 | 0.026308 | 0.0 | 1.61 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.0031552 | 0.0031552 | 0.0031552 | 0.0 | 0.19 Other | | 0.1307 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1072576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072576 -380.24781 -380.24781 -12.037797 -246.30498 43.877868 166.31372 -380.24781 0 1072600 -380.24793 -380.24793 -12.140973 -3.0199476 -22.909501 -10.49347 -380.24793 0 1072700 -380.24794 -380.24794 -1.1877324 -2.6379716 -0.68679367 -0.23843192 -380.24794 0 1072800 -380.24794 -380.24794 -0.44699575 2.8362975 0.5572247 -4.7345094 -380.24794 0 1072900 -380.24794 -380.24794 0.30902307 0.29513051 0.34018509 0.29175361 -380.24794 0 1073000 -380.24794 -380.24794 0.0020912615 0.025156419 -0.012058464 -0.006824171 -380.24794 0 1073100 -380.24794 -380.24794 0.00011523187 0.0012865309 -0.00099705391 5.6218594e-05 -380.24794 0 1073200 -380.24794 -380.24794 1.457073e-06 -5.3920689e-06 1.4861415e-05 -5.0981275e-06 -380.24794 0 1073300 -380.24794 -380.24794 -1.315896e-06 -1.9877594e-06 -2.7865695e-06 8.2664094e-07 -380.24794 0 1073400 -380.24794 -380.24794 -4.5578602e-09 1.6613317e-09 -5.4836057e-09 -9.8513065e-09 -380.24794 0 1073417 -380.24794 -380.24794 3.3427624e-10 2.9335749e-09 -4.8886629e-09 2.9579168e-09 -380.24794 0 Loop time of 1.78794 on 1 procs for 841 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 = -380.247814497 -380.247943532 -380.247943532 Force two-norm initial, final = 0.264324 1.00367e-11 Force max component initial, final = 0.215162 4.27036e-12 Final line search alpha, max atom move = 1 4.27036e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5988 | 1.5988 | 1.5988 | 0.0 | 89.42 Neigh | 0.025984 | 0.025984 | 0.025984 | 0.0 | 1.45 Comm | 0.048148 | 0.048148 | 0.048148 | 0.0 | 2.69 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.05 Other | | 0.1138 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 1073417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073417 -380.24144 -380.24144 -35.775636 -34.373654 -33.901353 -39.051901 -380.24144 0 1073500 -380.24147 -380.24147 -3.2407456 3.5508849 -5.7606488 -7.512473 -380.24147 0 1073600 -380.24148 -380.24148 4.1508942 3.3075974 1.1412641 8.0038211 -380.24148 0 1073700 -380.24148 -380.24148 0.18019613 -0.0022524194 0.20120103 0.34163978 -380.24148 0 1073800 -380.24148 -380.24148 -0.15089141 -0.15648034 -0.24800585 -0.048188023 -380.24148 0 1073900 -380.24148 -380.24148 3.0649674e-05 -0.00020354679 0.0004048977 -0.00010940188 -380.24148 0 1074000 -380.24148 -380.24148 3.2785619e-07 1.0180724e-05 3.2192808e-06 -1.2416437e-05 -380.24148 0 1074100 -380.24148 -380.24148 1.2326712e-07 5.9265708e-07 8.4614825e-07 -1.069004e-06 -380.24148 0 1074200 -380.24148 -380.24148 -3.0427706e-09 -4.2475731e-09 -5.5158387e-09 6.3510012e-10 -380.24148 0 1074246 -380.24148 -380.24148 -1.8694593e-08 -3.2925124e-08 -1.0904991e-08 -1.2253664e-08 -380.24148 0 Loop time of 1.59669 on 1 procs for 829 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 = -380.241444486 -380.241476154 -380.241476154 Force two-norm initial, final = 0.0567109 3.30391e-11 Force max component initial, final = 0.0341141 2.87617e-11 Final line search alpha, max atom move = 1 2.87617e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4076 | 1.4076 | 1.4076 | 0.0 | 88.16 Neigh | 0.022311 | 0.022311 | 0.022311 | 0.0 | 1.40 Comm | 0.031914 | 0.031914 | 0.031914 | 0.0 | 2.00 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.06 Other | | 0.1338 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1074246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074246 -380.25925 -380.25925 -58.964333 169.99939 -110.08341 -236.80898 -380.25925 0 1074300 -380.25949 -380.25949 2.2006526 1.5045845 -5.1945274 10.291901 -380.25949 0 1074400 -380.25949 -380.25949 2.8124635 2.5373204 3.5244938 2.3755764 -380.25949 0 1074500 -380.25949 -380.25949 -0.39933089 -0.33563868 -0.29652605 -0.56582793 -380.25949 0 1074600 -380.25949 -380.25949 -0.057870555 -0.064863782 -0.053335571 -0.055412314 -380.25949 0 1074700 -380.25949 -380.25949 -4.264583e-06 -0.0002190957 0.00015659387 4.9708083e-05 -380.25949 0 1074800 -380.25949 -380.25949 3.4464213e-07 -1.6692138e-06 1.1410015e-07 2.58904e-06 -380.25949 0 1074837 -380.25949 -380.25949 -1.2746437e-07 -1.8155092e-07 9.7912584e-08 -2.9875477e-07 -380.25949 0 Loop time of 1.13153 on 1 procs for 591 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 = -380.259249347 -380.259494497 -380.259494497 Force two-norm initial, final = 0.276312 3.21103e-10 Force max component initial, final = 0.206861 2.60989e-10 Final line search alpha, max atom move = 1 2.60989e-10 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0113 | 1.0113 | 1.0113 | 0.0 | 89.37 Neigh | 0.024769 | 0.024769 | 0.024769 | 0.0 | 2.19 Comm | 0.024126 | 0.024126 | 0.024126 | 0.0 | 2.13 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.06 Other | | 0.07055 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1074837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074837 -380.29769 -380.29769 -102.24082 288.81748 -183.751 -411.78893 -380.29769 0 1074900 -380.29836 -380.29836 17.396543 3.7601351 22.146385 26.28311 -380.29836 0 1075000 -380.29838 -380.29838 0.34684881 -2.5468735 -0.58592163 4.1733416 -380.29838 0 1075100 -380.29838 -380.29838 0.93587414 0.9830522 1.1229609 0.7016093 -380.29838 0 1075200 -380.29838 -380.29838 -0.032310115 0.083016044 0.27485499 -0.45480138 -380.29838 0 1075300 -380.29838 -380.29838 -0.0069538888 -0.0084254436 -0.0067009926 -0.0057352301 -380.29838 0 1075400 -380.29838 -380.29838 -9.77844e-06 -2.6035703e-06 -1.4871612e-05 -1.1860138e-05 -380.29838 0 1075500 -380.29838 -380.29838 -1.1822544e-06 -1.2039912e-06 -7.9363125e-07 -1.5491406e-06 -380.29838 0 1075546 -380.29838 -380.29838 -2.527105e-09 -1.907957e-08 1.6730878e-08 -5.232623e-09 -380.29838 0 Loop time of 2.06614 on 1 procs for 709 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 = -380.2976859 -380.29838287 -380.29838287 Force two-norm initial, final = 0.47459 2.46342e-11 Force max component initial, final = 0.359691 1.66609e-11 Final line search alpha, max atom move = 1 1.66609e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7763 | 1.7763 | 1.7763 | 0.0 | 85.97 Neigh | 0.066724 | 0.066724 | 0.066724 | 0.0 | 3.23 Comm | 0.082374 | 0.082374 | 0.082374 | 0.0 | 3.99 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.04 Other | | 0.1397 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 1075546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075546 -380.35215 -380.35215 -205.98601 211.77746 -259.43043 -570.30506 -380.35215 0 1075600 -380.35337 -380.35337 -69.542482 -77.274592 -113.51977 -17.833082 -380.35337 0 1075700 -380.35343 -380.35343 0.48830469 -1.9779667 1.9724866 1.4703942 -380.35343 0 1075800 -380.35343 -380.35343 0.23542476 0.30739571 0.32474121 0.074137361 -380.35343 0 1075900 -380.35343 -380.35343 -0.70652649 -0.3420933 -0.90415118 -0.87333498 -380.35343 0 1076000 -380.35343 -380.35343 -0.039170394 -0.037366147 -0.039878602 -0.040266433 -380.35343 0 1076100 -380.35343 -380.35343 -0.0004995054 -0.0034585427 0.00028317743 0.0016768491 -380.35343 0 1076200 -380.35343 -380.35343 -0.0034881335 -0.006790899 -0.0099416173 0.0062681156 -380.35343 0 1076300 -380.35343 -380.35343 -5.2018762e-05 -5.6964146e-05 -5.8199746e-05 -4.0892394e-05 -380.35343 0 1076325 -380.35343 -380.35343 3.3765911e-06 3.3534592e-06 3.4731203e-06 3.3031939e-06 -380.35343 0 Loop time of 2.7431 on 1 procs for 779 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.352147577 -380.353434742 -380.353434742 Force two-norm initial, final = 0.588592 5.53146e-09 Force max component initial, final = 0.498104 3.0331e-09 Final line search alpha, max atom move = 1 3.0331e-09 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.465 | 2.465 | 2.465 | 0.0 | 89.86 Neigh | 0.047301 | 0.047301 | 0.047301 | 0.0 | 1.72 Comm | 0.052908 | 0.052908 | 0.052908 | 0.0 | 1.93 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.0010231 | 0.0010231 | 0.0010231 | 0.0 | 0.04 Other | | 0.1767 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 1076325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076325 -380.4177 -380.4177 -273.39201 130.81714 -325.51885 -625.47432 -380.4177 0 1076400 -380.41913 -380.41913 10.057118 9.2270517 8.7946113 12.149691 -380.41913 0 1076500 -380.41915 -380.41915 -1.2783783 -2.7779654 -2.4217184 1.3645489 -380.41915 0 1076600 -380.41915 -380.41915 -0.0025211973 0.011150579 -0.0047810613 -0.01393311 -380.41915 0 1076700 -380.41915 -380.41915 -0.00042878029 0.00031498063 0.00024478642 -0.0018461079 -380.41915 0 1076800 -380.41915 -380.41915 5.9417068e-07 -1.9094527e-05 -2.0028352e-06 2.2879874e-05 -380.41915 0 1076900 -380.41915 -380.41915 -5.4456623e-08 -6.9994185e-09 -4.6649114e-08 -1.0972134e-07 -380.41915 0 1076985 -380.41915 -380.41915 2.7092768e-09 5.1121192e-09 1.0470079e-09 1.9687034e-09 -380.41915 0 Loop time of 1.55983 on 1 procs for 660 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 = -380.41770119 -380.419150241 -380.419150241 Force two-norm initial, final = 0.638359 8.21677e-12 Force max component initial, final = 0.546193 4.46249e-12 Final line search alpha, max atom move = 1 4.46249e-12 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3377 | 1.3377 | 1.3377 | 0.0 | 85.76 Neigh | 0.06896 | 0.06896 | 0.06896 | 0.0 | 4.42 Comm | 0.05071 | 0.05071 | 0.05071 | 0.0 | 3.25 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.06 Other | | 0.1013 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076985 -380.48516 -380.48516 -257.95362 128.27378 -380.82475 -521.30989 -380.48516 0 1077000 -380.48588 -380.48588 -17.473281 87.338684 -80.368801 -59.389727 -380.48588 0 1077100 -380.48607 -380.48607 7.0165229 8.6111151 1.6066052 10.831848 -380.48607 0 1077200 -380.48607 -380.48607 1.960403 4.0483917 4.3640558 -2.5312385 -380.48607 0 1077300 -380.48607 -380.48607 0.36707308 0.1007022 0.44191293 0.5586041 -380.48607 0 1077400 -380.48607 -380.48607 -0.0035257959 -0.006092873 -0.0081920581 0.0037075435 -380.48607 0 1077500 -380.48607 -380.48607 -2.5782401e-05 2.4436376e-05 -0.00040472639 0.00030294281 -380.48607 0 1077600 -380.48607 -380.48607 -1.5259328e-07 5.7847513e-08 -9.145588e-08 -4.2417149e-07 -380.48607 0 1077700 -380.48607 -380.48607 6.1561602e-09 9.8120888e-09 6.3708489e-09 2.2855429e-09 -380.48607 0 1077791 -380.48607 -380.48607 -7.7401063e-10 -3.4873903e-09 2.0965017e-09 -9.3114325e-10 -380.48607 0 Loop time of 2.31723 on 1 procs for 806 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 = -380.485155401 -380.486068202 -380.486068202 Force two-norm initial, final = 0.583162 5.21195e-12 Force max component initial, final = 0.455137 3.04359e-12 Final line search alpha, max atom move = 1 3.04359e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0775 | 2.0775 | 2.0775 | 0.0 | 89.65 Neigh | 0.045187 | 0.045187 | 0.045187 | 0.0 | 1.95 Comm | 0.040852 | 0.040852 | 0.040852 | 0.0 | 1.76 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.0011673 | 0.0011673 | 0.0011673 | 0.0 | 0.05 Other | | 0.1523 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077791 -380.54225 -380.54225 -147.11836 258.96958 -395.06004 -305.26463 -380.54225 0 1077800 -380.54248 -380.54248 2.0774378 1.057861 16.2185 -11.044048 -380.54248 0 1077900 -380.54256 -380.54256 -15.260957 -10.340665 -21.231459 -14.210748 -380.54256 0 1078000 -380.54257 -380.54257 0.38852076 3.3064732 0.053828051 -2.194739 -380.54257 0 1078100 -380.54257 -380.54257 -0.68621077 -0.88319158 -0.41488957 -0.76055116 -380.54257 0 1078200 -380.54257 -380.54257 0.00010900432 -0.00083939951 0.00090860331 0.00025780916 -380.54257 0 1078300 -380.54257 -380.54257 0.00016791751 0.00014133095 0.00013322485 0.00022919672 -380.54257 0 1078400 -380.54257 -380.54257 1.9090398e-07 -1.5751116e-07 -1.6202378e-06 2.3504609e-06 -380.54257 0 1078500 -380.54257 -380.54257 6.9311229e-08 7.5800825e-08 7.8689557e-08 5.3443305e-08 -380.54257 0 1078600 -380.54257 -380.54257 -1.3701187e-08 -6.7553706e-09 -1.85113e-08 -1.5836891e-08 -380.54257 0 1078643 -380.54257 -380.54257 8.7138307e-11 1.3184312e-09 2.3621773e-09 -3.4191936e-09 -380.54257 0 Loop time of 2.06374 on 1 procs for 852 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 = -380.542245426 -380.542568838 -380.542568838 Force two-norm initial, final = 0.493558 4.01291e-12 Force max component initial, final = 0.344851 2.98469e-12 Final line search alpha, max atom move = 1 2.98469e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8062 | 1.8062 | 1.8062 | 0.0 | 87.52 Neigh | 0.059366 | 0.059366 | 0.059366 | 0.0 | 2.88 Comm | 0.034775 | 0.034775 | 0.034775 | 0.0 | 1.69 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 0.05 Other | | 0.1622 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1078643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078643 -380.57893 -380.57893 -6.0515435 447.49785 -364.61153 -101.04096 -380.57893 0 1078700 -380.57907 -380.57907 -1.6194846 0.082131892 2.7592539 -7.6998396 -380.57907 0 1078800 -380.57908 -380.57908 -0.34041344 0.5885033 -0.89546562 -0.71427799 -380.57908 0 1078900 -380.57908 -380.57908 -0.029707168 -0.059392689 0.091027881 -0.1207567 -380.57908 0 1079000 -380.57908 -380.57908 6.8595436e-05 0.001992566 -0.0025234417 0.00073666204 -380.57908 0 1079100 -380.57908 -380.57908 3.1184136e-06 2.5348388e-06 4.2289608e-06 2.5914413e-06 -380.57908 0 1079200 -380.57908 -380.57908 -9.292036e-09 -1.2423013e-08 -1.0898107e-08 -4.554988e-09 -380.57908 0 1079300 -380.57908 -380.57908 6.4238488e-09 5.1868282e-09 8.1798266e-09 5.9048915e-09 -380.57908 0 1079323 -380.57908 -380.57908 -7.8894671e-09 1.1901136e-09 -1.4106414e-08 -1.0752101e-08 -380.57908 0 Loop time of 1.81119 on 1 procs for 680 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 = -380.578926424 -380.579076024 -380.579076024 Force two-norm initial, final = 0.511727 1.564e-11 Force max component initial, final = 0.390587 1.2316e-11 Final line search alpha, max atom move = 1 1.2316e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6211 | 1.6211 | 1.6211 | 0.0 | 89.51 Neigh | 0.010864 | 0.010864 | 0.010864 | 0.0 | 0.60 Comm | 0.042525 | 0.042525 | 0.042525 | 0.0 | 2.35 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.04 Other | | 0.1358 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1079323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079323 -380.59074 -380.59074 119.405 591.16071 -317.80378 84.858058 -380.59074 0 1079400 -380.59093 -380.59093 0.11249107 -0.44339453 0.7966593 -0.015791561 -380.59093 0 1079500 -380.59093 -380.59093 0.95944987 -0.49724976 1.7182665 1.6573329 -380.59093 0 1079600 -380.59093 -380.59093 0.0028056739 0.0061393556 0.0047098125 -0.0024321464 -380.59093 0 1079700 -380.59093 -380.59093 -1.9454309e-05 -3.1857244e-05 -2.5947468e-05 -5.5821478e-07 -380.59093 0 1079800 -380.59093 -380.59093 -5.8049002e-08 1.2175826e-07 -2.0010575e-07 -9.579952e-08 -380.59093 0 1079852 -380.59093 -380.59093 2.1996391e-08 2.863401e-08 1.3507229e-08 2.3847935e-08 -380.59093 0 Loop time of 1.13912 on 1 procs for 529 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.590740187 -380.590932717 -380.590932717 Force two-norm initial, final = 0.590977 3.79842e-11 Force max component initial, final = 0.515976 2.49846e-11 Final line search alpha, max atom move = 1 2.49846e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0335 | 1.0335 | 1.0335 | 0.0 | 90.73 Neigh | 0.0179 | 0.0179 | 0.0179 | 0.0 | 1.57 Comm | 0.022145 | 0.022145 | 0.022145 | 0.0 | 1.94 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.06 Other | | 0.06473 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079852 -380.57683 -380.57683 202.31161 631.56246 -277.51473 252.88711 -380.57683 0 1079900 -380.57718 -380.57718 -1.2726824 -8.0509138 11.268846 -7.0359789 -380.57718 0 1080000 -380.57719 -380.57719 -1.5800447 -2.2954132 -4.767402 2.322681 -380.57719 0 1080100 -380.57719 -380.57719 -1.2371438 -2.7765874 -3.2352928 2.3004488 -380.57719 0 1080200 -380.57719 -380.57719 0.61638695 0.76681869 0.75744195 0.32490022 -380.57719 0 1080300 -380.57719 -380.57719 0.12389622 0.51932972 -0.11987913 -0.027761926 -380.57719 0 1080400 -380.57719 -380.57719 0.032997668 0.0073535713 0.079742559 0.011896874 -380.57719 0 1080500 -380.57719 -380.57719 0.037199273 0.023739534 0.064026364 0.023831922 -380.57719 0 1080600 -380.57719 -380.57719 0.00013144924 -0.0015350817 -0.00049935736 0.0024287868 -380.57719 0 1080700 -380.57719 -380.57719 0.00076278719 0.0012775808 -0.00049458869 0.0015053694 -380.57719 0 1080800 -380.57719 -380.57719 0.0001858751 0.00034702147 0.00018758754 2.3016298e-05 -380.57719 0 1080900 -380.57719 -380.57719 2.7290101e-08 2.1827014e-08 4.8943882e-07 -4.2939553e-07 -380.57719 0 1081000 -380.57719 -380.57719 1.5002814e-08 1.8513126e-08 8.1075816e-09 1.8387736e-08 -380.57719 0 1081040 -380.57719 -380.57719 6.473727e-09 9.2211319e-09 9.5863731e-10 9.2414119e-09 -380.57719 0 Loop time of 3.98198 on 1 procs for 1188 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 = -380.576825052 -380.577191839 -380.577191839 Force two-norm initial, final = 0.643096 1.15454e-11 Force max component initial, final = 0.551283 8.06728e-12 Final line search alpha, max atom move = 1 8.06728e-12 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5319 | 3.5319 | 3.5319 | 0.0 | 88.70 Neigh | 0.038041 | 0.038041 | 0.038041 | 0.0 | 0.96 Comm | 0.07671 | 0.07671 | 0.07671 | 0.0 | 1.93 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.01 Modify | 0.0014915 | 0.0014915 | 0.0014915 | 0.0 | 0.04 Other | | 0.3336 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1081040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081040 -380.53776 -380.53776 214.26229 535.40536 -268.87689 376.25839 -380.53776 0 1081100 -380.53832 -380.53832 5.3128565 -1.4846233 -1.9385571 19.36175 -380.53832 0 1081200 -380.53834 -380.53834 0.040465756 -0.042982839 0.20115149 -0.036771385 -380.53834 0 1081300 -380.53834 -380.53834 -0.058683626 -0.052556904 -0.064645568 -0.058848405 -380.53834 0 1081400 -380.53834 -380.53834 -4.2190517e-06 -4.2167519e-05 1.569342e-05 1.3816944e-05 -380.53834 0 1081416 -380.53834 -380.53834 0.0018132943 0.0040798679 0.00397493 -0.002614915 -380.53834 0 Loop time of 1.14487 on 1 procs for 376 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 = -380.53775975 -380.538340036 -380.538340036 Force two-norm initial, final = 0.621126 5.50274e-06 Force max component initial, final = 0.467417 3.56129e-06 Final line search alpha, max atom move = 1 3.56129e-06 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0014 | 1.0014 | 1.0014 | 0.0 | 87.47 Neigh | 0.029406 | 0.029406 | 0.029406 | 0.0 | 2.57 Comm | 0.017014 | 0.017014 | 0.017014 | 0.0 | 1.49 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.04 Other | | 0.09655 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1081416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081416 -380.4738 -380.4738 158.81197 327.49885 -292.16858 441.10563 -380.4738 0 1081500 -380.47451 -380.47451 9.2699951 13.654289 6.1126118 8.0430844 -380.47451 0 1081600 -380.47451 -380.47451 0.30309162 0.76526284 1.6179578 -1.4739458 -380.47451 0 1081700 -380.47451 -380.47451 -0.066271485 -0.018151924 -0.078066101 -0.10259643 -380.47451 0 1081800 -380.47451 -380.47451 -6.6387138e-05 -0.0053183175 -0.0010472667 0.0061664228 -380.47451 0 1081900 -380.47451 -380.47451 -0.00010885651 -0.0001028546 -0.00012853357 -9.5181351e-05 -380.47451 0 1082000 -380.47451 -380.47451 -2.4906343e-07 2.8142321e-06 4.8086998e-07 -4.0422924e-06 -380.47451 0 1082047 -380.47451 -380.47451 -8.7609084e-08 3.6266883e-08 -3.9544568e-08 -2.5954957e-07 -380.47451 0 Loop time of 1.7229 on 1 procs for 631 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.473798931 -380.474511262 -380.474511262 Force two-norm initial, final = 0.548499 2.34111e-10 Force max component initial, final = 0.385155 2.26608e-10 Final line search alpha, max atom move = 1 2.26608e-10 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.505 | 1.505 | 1.505 | 0.0 | 87.36 Neigh | 0.034032 | 0.034032 | 0.034032 | 0.0 | 1.98 Comm | 0.05892 | 0.05892 | 0.05892 | 0.0 | 3.42 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.04 Other | | 0.1241 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 1082047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082047 -380.38566 -380.38566 110.98277 130.64306 -282.03808 484.34332 -380.38566 0 1082100 -380.38646 -380.38646 6.1979157 -12.30836 0.24365185 30.658456 -380.38646 0 1082200 -380.3865 -380.3865 2.5180498 6.3617278 2.2745257 -1.0821042 -380.3865 0 1082300 -380.3865 -380.3865 -0.31924787 -0.19992898 -0.35272942 -0.4050852 -380.3865 0 1082400 -380.3865 -380.3865 -0.022631612 0.5522329 -1.2470556 0.62692784 -380.3865 0 1082500 -380.3865 -380.3865 0.0016469167 -0.0013272258 0.00354586 0.0027221161 -380.3865 0 1082600 -380.3865 -380.3865 9.1507954e-06 -3.0889558e-06 9.4189122e-06 2.112243e-05 -380.3865 0 1082700 -380.3865 -380.3865 2.7225179e-07 -1.8152749e-06 7.2505351e-07 1.9069768e-06 -380.3865 0 1082765 -380.3865 -380.3865 8.8991681e-09 -4.2049998e-09 1.5021928e-08 1.5880576e-08 -380.3865 0 Loop time of 1.50907 on 1 procs for 718 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 = -380.385657659 -380.386497812 -380.386497812 Force two-norm initial, final = 0.509705 9.53328e-11 Force max component initial, final = 0.422964 1.89622e-11 Final line search alpha, max atom move = 1 1.89622e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3202 | 1.3202 | 1.3202 | 0.0 | 87.48 Neigh | 0.04025 | 0.04025 | 0.04025 | 0.0 | 2.67 Comm | 0.029015 | 0.029015 | 0.029015 | 0.0 | 1.92 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.05 Other | | 0.1187 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 1082765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082765 -380.27607 -380.27607 73.007107 -46.392201 -243.56957 508.98309 -380.27607 0 1082800 -380.27698 -380.27698 10.854238 6.2149958 8.3069752 18.040742 -380.27698 0 1082900 -380.27706 -380.27706 -0.94531884 -8.7758853 -1.3832448 7.3231735 -380.27706 0 1083000 -380.27706 -380.27706 0.024756409 -0.056805136 0.39598929 -0.26491493 -380.27706 0 1083100 -380.27706 -380.27706 -0.017416655 0.0038900071 -0.010505347 -0.045634625 -380.27706 0 1083200 -380.27706 -380.27706 0.0011624429 0.00072158112 0.0060082639 -0.0032425162 -380.27706 0 1083300 -380.27706 -380.27706 2.9791354e-06 2.2277299e-05 -4.3251072e-05 2.9911179e-05 -380.27706 0 1083400 -380.27706 -380.27706 2.1297846e-07 1.3323537e-07 2.3742417e-07 2.6827585e-07 -380.27706 0 1083464 -380.27706 -380.27706 4.6293135e-09 3.0123433e-09 3.5601627e-09 7.3154345e-09 -380.27706 0 Loop time of 1.21235 on 1 procs for 699 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.276070027 -380.277060506 -380.277060506 Force two-norm initial, final = 0.503855 8.33049e-12 Force max component initial, final = 0.444528 6.38774e-12 Final line search alpha, max atom move = 1 6.38774e-12 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0639 | 1.0639 | 1.0639 | 0.0 | 87.76 Neigh | 0.037311 | 0.037311 | 0.037311 | 0.0 | 3.08 Comm | 0.028503 | 0.028503 | 0.028503 | 0.0 | 2.35 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.06 Other | | 0.08171 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1083464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083464 -380.14891 -380.14891 40.106624 -207.9598 -201.72139 530.00106 -380.14891 0 1083500 -380.15015 -380.15015 2.0216139 -3.9777708 12.785122 -2.7425095 -380.15015 0 1083600 -380.1502 -380.1502 -0.91899903 -1.365657 -1.0815862 -0.30975396 -380.1502 0 1083700 -380.1502 -380.1502 -0.1942953 -0.37179668 0.30924411 -0.52033332 -380.1502 0 1083800 -380.1502 -380.1502 -0.006092385 0.0023221788 -0.0076299271 -0.012969407 -380.1502 0 1083900 -380.1502 -380.1502 -0.00017059548 -0.00031739265 -0.00032882994 0.00013443613 -380.1502 0 1084000 -380.1502 -380.1502 -5.5752953e-07 -2.2940233e-06 2.7966652e-06 -2.1752305e-06 -380.1502 0 1084100 -380.1502 -380.1502 -3.9103883e-08 -2.1036945e-08 -6.3337951e-08 -3.2936752e-08 -380.1502 0 1084151 -380.1502 -380.1502 -8.3781114e-09 1.7117655e-09 -1.0079871e-08 -1.6766229e-08 -380.1502 0 Loop time of 1.82184 on 1 procs for 687 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.148905345 -380.150200398 -380.150200398 Force two-norm initial, final = 0.540024 1.74874e-11 Force max component initial, final = 0.462922 1.46407e-11 Final line search alpha, max atom move = 1 1.46407e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5652 | 1.5652 | 1.5652 | 0.0 | 85.92 Neigh | 0.10948 | 0.10948 | 0.10948 | 0.0 | 6.01 Comm | 0.048659 | 0.048659 | 0.048659 | 0.0 | 2.67 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.04 Other | | 0.09748 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1084151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084151 -380.00863 -380.00863 -0.31191316 -375.68038 -178.59045 553.3351 -380.00863 0 1084200 -380.01043 -380.01043 15.316082 8.1951133 16.014951 21.738181 -380.01043 0 1084300 -380.01047 -380.01047 0.35474671 -5.1331127 1.4957172 4.7016357 -380.01047 0 1084400 -380.01047 -380.01047 0.37431576 0.4972303 1.0405149 -0.41479792 -380.01047 0 1084500 -380.01047 -380.01047 0.13633717 0.49568315 0.36620591 -0.45287754 -380.01047 0 1084600 -380.01047 -380.01047 -0.012430604 -0.019846876 -0.0095695817 -0.0078753534 -380.01047 0 1084700 -380.01047 -380.01047 8.8052569e-05 0.0001863407 0.00052229889 -0.00044448189 -380.01047 0 1084777 -380.01047 -380.01047 -3.5750936e-05 -3.1358767e-05 -4.5673186e-05 -3.0220855e-05 -380.01047 0 Loop time of 2.403 on 1 procs for 626 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 = -380.00862814 -380.010474081 -380.010474081 Force two-norm initial, final = 0.620684 7.01905e-08 Force max component initial, final = 0.483336 3.98985e-08 Final line search alpha, max atom move = 1 3.98985e-08 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0853 | 2.0853 | 2.0853 | 0.0 | 86.78 Neigh | 0.085614 | 0.085614 | 0.085614 | 0.0 | 3.56 Comm | 0.056246 | 0.056246 | 0.056246 | 0.0 | 2.34 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.03 Other | | 0.1749 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1084777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084777 -379.86062 -379.86062 -9.9528146 -457.79517 -140.82726 568.76398 -379.86062 0 1084800 -379.86291 -379.86291 -35.778884 -22.174199 -25.135051 -60.027401 -379.86291 0 1084900 -379.86311 -379.86311 1.8053968 2.669841 -0.35087093 3.0972203 -379.86311 0 1085000 -379.86311 -379.86311 1.0151106 0.46651696 1.0826043 1.4962106 -379.86311 0 1085100 -379.86311 -379.86311 -0.26215685 -0.068058853 -0.28185588 -0.43655583 -379.86311 0 1085200 -379.86311 -379.86311 0.13619732 0.09768911 0.15904267 0.15186017 -379.86311 0 1085300 -379.86311 -379.86311 0.00060571917 0.00082266524 0.00082472997 0.0001697623 -379.86311 0 1085400 -379.86311 -379.86311 2.106979e-05 1.0092143e-05 5.4693949e-06 4.7647831e-05 -379.86311 0 1085432 -379.86311 -379.86311 4.014793e-06 2.8420809e-06 -1.4108337e-06 1.0613132e-05 -379.86311 0 Loop time of 1.95004 on 1 procs for 655 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 = -379.860619822 -379.863114821 -379.863114821 Force two-norm initial, final = 0.669859 1.72151e-08 Force max component initial, final = 0.496847 9.2686e-09 Final line search alpha, max atom move = 1 9.2686e-09 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6455 | 1.6455 | 1.6455 | 0.0 | 84.38 Neigh | 0.12047 | 0.12047 | 0.12047 | 0.0 | 6.18 Comm | 0.033534 | 0.033534 | 0.033534 | 0.0 | 1.72 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.04 Other | | 0.1497 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 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 : 1085432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085432 -379.90776 -379.90776 -11.946092 -22.905564 156.05986 -168.99257 -379.90776 0 1085500 -379.90795 -379.90795 -0.38698955 -0.55376438 -0.23187562 -0.37532864 -379.90795 0 1085600 -379.90795 -379.90795 -0.20624511 -0.37169201 -0.15447002 -0.092573291 -379.90795 0 1085700 -379.90795 -379.90795 -0.046708151 0.029771847 -0.068850159 -0.10104614 -379.90795 0 1085800 -379.90795 -379.90795 -0.011594561 0.040179646 0.021921385 -0.096884713 -379.90795 0 1085900 -379.90795 -379.90795 0.00053689631 -0.01766034 0.011592233 0.0076787958 -379.90795 0 1086000 -379.90795 -379.90795 0.00037071715 0.008539578 -0.020160406 0.01273298 -379.90795 0 1086100 -379.90795 -379.90795 0.0019564076 -4.7112355e-05 0.0054571328 0.0004592022 -379.90795 0 1086200 -379.90795 -379.90795 0.001049358 0.00083479954 0.00060630135 0.0017069731 -379.90795 0 1086300 -379.90795 -379.90795 1.0384586e-06 6.5875448e-06 -3.8604619e-06 3.8829294e-07 -379.90795 0 1086400 -379.90795 -379.90795 -1.1357623e-08 -2.2069883e-08 -2.551923e-08 1.3516245e-08 -379.90795 0 1086416 -379.90795 -379.90795 7.5735196e-09 1.0392247e-08 7.0344429e-09 5.2938685e-09 -379.90795 0 Loop time of 1.8638 on 1 procs for 984 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 = -379.907762954 -379.907952356 -379.907952356 Force two-norm initial, final = 0.206734 1.51521e-11 Force max component initial, final = 0.147639 9.079e-12 Final line search alpha, max atom move = 1 9.079e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6671 | 1.6671 | 1.6671 | 0.0 | 89.45 Neigh | 0.036829 | 0.036829 | 0.036829 | 0.0 | 1.98 Comm | 0.038512 | 0.038512 | 0.038512 | 0.0 | 2.07 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.01 Modify | 0.0011122 | 0.0011122 | 0.0011122 | 0.0 | 0.06 Other | | 0.12 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086416 -379.7643 -379.7643 25.057075 -423.39615 -50.380938 548.94831 -379.7643 0 1086500 -379.76684 -379.76684 3.1879649 7.7569252 1.9775105 -0.17054099 -379.76684 0 1086600 -379.76684 -379.76684 1.0479729 1.1322475 2.0587808 -0.047109625 -379.76684 0 1086700 -379.76684 -379.76684 0.34622143 0.43667075 -0.19684817 0.79884171 -379.76684 0 1086800 -379.76684 -379.76684 1.6690483 2.2282789 2.3079324 0.47093363 -379.76684 0 1086900 -379.76684 -379.76684 -0.0072175071 -0.015058622 -0.0131086 0.0065147 -379.76684 0 1087000 -379.76684 -379.76684 6.8996695e-06 1.2997693e-05 2.3565012e-05 -1.5863697e-05 -379.76684 0 1087100 -379.76684 -379.76684 5.8696381e-07 -3.0365034e-07 2.9052929e-07 1.7740125e-06 -379.76684 0 1087200 -379.76684 -379.76684 1.7123038e-08 3.2624815e-08 1.1575734e-08 7.168564e-09 -379.76684 0 1087256 -379.76684 -379.76684 3.7717267e-09 6.3719579e-09 1.8548006e-09 3.0884217e-09 -379.76684 0 Loop time of 1.57862 on 1 procs for 840 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 = -379.764300525 -379.766843427 -379.766843427 Force two-norm initial, final = 0.629956 6.45551e-12 Force max component initial, final = 0.479569 5.56904e-12 Final line search alpha, max atom move = 1 5.56904e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4128 | 1.4128 | 1.4128 | 0.0 | 89.49 Neigh | 0.032115 | 0.032115 | 0.032115 | 0.0 | 2.03 Comm | 0.033795 | 0.033795 | 0.033795 | 0.0 | 2.14 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.06 Other | | 0.09886 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 1087256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087256 -379.62772 -379.62772 97.333363 -311.33251 27.964541 575.36806 -379.62772 0 1087300 -379.63068 -379.63068 18.819019 22.172243 16.368798 17.916017 -379.63068 0 1087400 -379.63078 -379.63078 -1.0503763 -0.93886983 3.7461811 -5.9584402 -379.63078 0 1087500 -379.63078 -379.63078 0.57667531 0.20377916 0.86533299 0.66091379 -379.63078 0 1087600 -379.63078 -379.63078 -0.0039113573 -0.045277306 -0.017684981 0.051228215 -379.63078 0 1087666 -379.63078 -379.63078 0.00075049828 0.053865334 0.013176163 -0.064790002 -379.63078 0 Loop time of 0.73802 on 1 procs for 410 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 = -379.627723072 -379.630784515 -379.630784515 Force two-norm initial, final = 0.599637 8.06117e-05 Force max component initial, final = 0.502715 5.66018e-05 Final line search alpha, max atom move = 1 5.66018e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62757 | 0.62757 | 0.62757 | 0.0 | 85.03 Neigh | 0.04488 | 0.04488 | 0.04488 | 0.0 | 6.08 Comm | 0.018003 | 0.018003 | 0.018003 | 0.0 | 2.44 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.05 Other | | 0.0471 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 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 : 1087666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087666 -379.50561 -379.50561 172.38049 -182.5782 99.732921 599.98676 -379.50561 0 1087700 -379.5088 -379.5088 -48.282493 -32.764413 -87.783549 -24.299517 -379.5088 0 1087800 -379.50898 -379.50898 -1.476622 -5.1396809 1.134264 -0.42444921 -379.50898 0 1087900 -379.50898 -379.50898 -0.27490506 -0.32386457 -0.28535264 -0.21549798 -379.50898 0 1088000 -379.50898 -379.50898 -0.005684362 -0.00841816 0.0067990163 -0.015433942 -379.50898 0 1088100 -379.50898 -379.50898 -0.00010670177 0.0010055415 -0.00093036581 -0.00039528101 -379.50898 0 1088200 -379.50898 -379.50898 -6.7382849e-06 1.6483483e-05 -5.5964093e-05 1.9265755e-05 -379.50898 0 1088300 -379.50898 -379.50898 1.8418271e-06 5.1976967e-06 -2.9533088e-07 6.2311562e-07 -379.50898 0 1088400 -379.50898 -379.50898 4.0776578e-07 3.8429949e-07 3.9467678e-07 4.4432107e-07 -379.50898 0 1088500 -379.50898 -379.50898 3.4026209e-09 5.9075683e-09 2.6783799e-09 1.6219145e-09 -379.50898 0 1088529 -379.50898 -379.50898 -6.4153857e-10 -8.2908614e-10 -1.2705611e-09 1.7503153e-10 -379.50898 0 Loop time of 1.53392 on 1 procs for 863 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 = -379.505612057 -379.508984705 -379.508984705 Force two-norm initial, final = 0.583182 3.17325e-12 Force max component initial, final = 0.524344 1.11062e-12 Final line search alpha, max atom move = 1 1.11062e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3383 | 1.3383 | 1.3383 | 0.0 | 87.24 Neigh | 0.045451 | 0.045451 | 0.045451 | 0.0 | 2.96 Comm | 0.048894 | 0.048894 | 0.048894 | 0.0 | 3.19 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.06 Other | | 0.1003 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35871 ave 35871 max 35871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35871 Ave neighs/atom = 309.233 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 : 1088529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088529 -379.40572 -379.40572 220.32596 -103.93126 155.46545 609.44369 -379.40572 0 1088600 -379.40893 -379.40893 -5.7790394 7.0386743 -21.510412 -2.8653808 -379.40893 0 1088700 -379.40901 -379.40901 9.0918498 8.5193327 17.136083 1.6201338 -379.40901 0 1088800 -379.40901 -379.40901 0.13511451 0.11778798 -0.033699513 0.32125505 -379.40901 0 1088900 -379.40901 -379.40901 0.1594455 0.16352853 0.1015948 0.21321316 -379.40901 0 1089000 -379.40901 -379.40901 0.00052681158 -0.0011256559 -9.9854892e-05 0.0028059456 -379.40901 0 1089100 -379.40901 -379.40901 8.0876102e-06 1.5268678e-05 3.6076345e-05 -2.7082193e-05 -379.40901 0 1089200 -379.40901 -379.40901 3.3875063e-07 -1.0803143e-07 1.7223691e-07 9.520464e-07 -379.40901 0 1089300 -379.40901 -379.40901 -8.6180514e-09 -2.5892409e-08 3.9816749e-10 -3.5991259e-10 -379.40901 0 1089343 -379.40901 -379.40901 5.593848e-09 2.0506417e-09 -7.2168112e-10 1.5452583e-08 -379.40901 0 Loop time of 1.58731 on 1 procs for 814 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 = -379.405717217 -379.409010111 -379.409010111 Force two-norm initial, final = 0.580843 1.69501e-11 Force max component initial, final = 0.532787 1.3509e-11 Final line search alpha, max atom move = 1 1.3509e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3909 | 1.3909 | 1.3909 | 0.0 | 87.63 Neigh | 0.06157 | 0.06157 | 0.06157 | 0.0 | 3.88 Comm | 0.035123 | 0.035123 | 0.035123 | 0.0 | 2.21 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.05 Other | | 0.09867 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35860 ave 35860 max 35860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35860 Ave neighs/atom = 309.138 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 : 1089343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089343 -379.33134 -379.33134 183.18184 -193.21991 186.70787 556.05757 -379.33134 0 1089400 -379.3337 -379.3337 -39.302484 -39.691445 48.526355 -126.74236 -379.3337 0 1089500 -379.33378 -379.33378 0.20417123 0.33165341 0.7777566 -0.49689633 -379.33378 0 1089600 -379.33379 -379.33379 0.60957652 0.72038105 0.54252251 0.565826 -379.33379 0 1089700 -379.33379 -379.33379 0.051175194 0.045903471 0.045892964 0.061729148 -379.33379 0 1089800 -379.33379 -379.33379 5.6343377e-07 -2.0396526e-06 -2.5494845e-07 3.9849024e-06 -379.33379 0 1089900 -379.33379 -379.33379 -1.1973543e-09 8.6039306e-08 -1.3854533e-07 4.8913959e-08 -379.33379 0 1090000 -379.33379 -379.33379 3.8118408e-09 -2.6270806e-08 5.2159294e-08 -1.4452965e-08 -379.33379 0 1090031 -379.33379 -379.33379 -2.5929461e-09 2.8055215e-09 -6.8794401e-10 -9.8964158e-09 -379.33379 0 Loop time of 1.35889 on 1 procs for 688 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 = -379.331339491 -379.33378515 -379.33378515 Force two-norm initial, final = 0.554905 9.7775e-12 Force max component initial, final = 0.486316 8.65484e-12 Final line search alpha, max atom move = 1 8.65484e-12 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.176 | 1.176 | 1.176 | 0.0 | 86.54 Neigh | 0.067272 | 0.067272 | 0.067272 | 0.0 | 4.95 Comm | 0.02984 | 0.02984 | 0.02984 | 0.0 | 2.20 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.06 Other | | 0.08482 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 1090031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090031 -379.27974 -379.27974 100.06088 -330.98974 183.84256 447.32982 -379.27974 0 1090100 -379.28109 -379.28109 4.898792 19.014515 13.079258 -17.397397 -379.28109 0 1090200 -379.28111 -379.28111 -0.84424496 -1.7296382 0.8753901 -1.6784868 -379.28111 0 1090300 -379.28111 -379.28111 2.1284494 4.4237669 -0.51699092 2.4785721 -379.28111 0 1090400 -379.28111 -379.28111 0.48986979 0.12479716 1.131892 0.21292015 -379.28111 0 1090500 -379.28111 -379.28111 0.003389149 0.0081569886 -0.0080269162 0.010037375 -379.28111 0 1090600 -379.28111 -379.28111 -0.0010635159 -0.0045586934 0.00052547343 0.0008426723 -379.28111 0 1090700 -379.28111 -379.28111 -4.2061431e-05 -9.1440388e-05 -3.4887429e-05 1.4352172e-07 -379.28111 0 1090800 -379.28111 -379.28111 -4.6693129e-07 -2.3600815e-07 -6.2381654e-07 -5.4096918e-07 -379.28111 0 1090900 -379.28111 -379.28111 3.0831813e-08 4.6297446e-08 4.5590984e-09 4.1638894e-08 -379.28111 0 1091000 -379.28111 -379.28111 5.0468527e-10 1.2329351e-09 -5.6720113e-10 8.4832185e-10 -379.28111 0 1091001 -379.28111 -379.28111 2.4288388e-09 7.6960441e-10 1.344228e-09 5.172684e-09 -379.28111 0 Loop time of 1.80288 on 1 procs for 970 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 = -379.279740038 -379.281111276 -379.281111276 Force two-norm initial, final = 0.519278 4.8314e-12 Force max component initial, final = 0.391372 4.52516e-12 Final line search alpha, max atom move = 1 4.52516e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5981 | 1.5981 | 1.5981 | 0.0 | 88.64 Neigh | 0.037766 | 0.037766 | 0.037766 | 0.0 | 2.09 Comm | 0.039642 | 0.039642 | 0.039642 | 0.0 | 2.20 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.02 Modify | 0.0010672 | 0.0010672 | 0.0010672 | 0.0 | 0.06 Other | | 0.126 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 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 : 1091001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091001 -379.24981 -379.24981 84.108202 -227.47525 136.49673 343.30313 -379.24981 0 1091100 -379.2505 -379.2505 13.002734 2.1276564 29.203101 7.6774448 -379.2505 0 1091200 -379.25051 -379.25051 -0.20274575 -1.2870382 1.7191909 -1.0403899 -379.25051 0 1091300 -379.25051 -379.25051 1.8102161 1.6502189 1.4384902 2.3419391 -379.25051 0 1091400 -379.25051 -379.25051 0.1567676 0.20378201 0.14521178 0.121309 -379.25051 0 1091500 -379.25051 -379.25051 0.00061055538 0.00049083654 -0.014633471 0.015974301 -379.25051 0 1091600 -379.25051 -379.25051 -0.000133064 -5.1662676e-06 -0.00015825008 -0.00023577564 -379.25051 0 1091700 -379.25051 -379.25051 2.8632238e-05 4.5561774e-05 2.8012619e-05 1.232232e-05 -379.25051 0 1091800 -379.25051 -379.25051 2.8003595e-09 8.1008867e-09 -2.3965454e-09 2.6967371e-09 -379.25051 0 1091859 -379.25051 -379.25051 5.6459808e-08 7.7100531e-08 2.1860294e-08 7.04186e-08 -379.25051 0 Loop time of 1.87227 on 1 procs for 858 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 = -379.249812683 -379.25050825 -379.25050825 Force two-norm initial, final = 0.383166 9.34896e-11 Force max component initial, final = 0.300439 6.74997e-11 Final line search alpha, max atom move = 1 6.74997e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.615 | 1.615 | 1.615 | 0.0 | 86.26 Neigh | 0.10816 | 0.10816 | 0.10816 | 0.0 | 5.78 Comm | 0.034894 | 0.034894 | 0.034894 | 0.0 | 1.86 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.05 Other | | 0.1131 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 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 : 1091859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091859 -379.24312 -379.24312 68.399831 -22.456847 35.053532 192.60281 -379.24312 0 1091900 -379.24328 -379.24328 13.901866 23.16423 18.645438 -0.10406992 -379.24328 0 1092000 -379.2433 -379.2433 2.5171389 -8.7893035 -0.081777252 16.422497 -379.2433 0 1092100 -379.24331 -379.24331 -6.8430197 -4.9526073 -5.4324828 -10.143969 -379.24331 0 1092200 -379.24331 -379.24331 -0.39555744 -0.58401113 -1.1585511 0.55588986 -379.24331 0 1092300 -379.24331 -379.24331 0.056986554 -0.0454935 -0.029669711 0.24612287 -379.24331 0 1092400 -379.24331 -379.24331 0.063033882 0.060383518 0.073910447 0.05480768 -379.24331 0 1092500 -379.24331 -379.24331 0.050690099 0.10597891 0.023201665 0.022889721 -379.24331 0 1092600 -379.24331 -379.24331 0.0076348208 0.011177483 0.0064857416 0.0052412379 -379.24331 0 1092700 -379.24331 -379.24331 5.5691471e-05 0.00029942618 -0.00016342362 3.107185e-05 -379.24331 0 1092800 -379.24331 -379.24331 1.0402607e-05 9.2642435e-06 1.1679096e-05 1.0264481e-05 -379.24331 0 1092900 -379.24331 -379.24331 1.0307793e-07 1.1608625e-07 8.2274083e-08 1.1087345e-07 -379.24331 0 1093000 -379.24331 -379.24331 -3.4448044e-09 3.0197335e-09 6.969644e-10 -1.4051111e-08 -379.24331 0 1093016 -379.24331 -379.24331 -4.3770806e-10 -1.8384212e-09 6.4375034e-09 -5.9122064e-09 -379.24331 0 Loop time of 2.39315 on 1 procs for 1157 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 = -379.243118574 -379.243307416 -379.243307416 Force two-norm initial, final = 0.174156 9.90072e-12 Force max component initial, final = 0.16859 5.63556e-12 Final line search alpha, max atom move = 1 5.63556e-12 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0382 | 2.0382 | 2.0382 | 0.0 | 85.17 Neigh | 0.13656 | 0.13656 | 0.13656 | 0.0 | 5.71 Comm | 0.05374 | 0.05374 | 0.05374 | 0.0 | 2.25 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.0012295 | 0.0012295 | 0.0012295 | 0.0 | 0.05 Other | | 0.1631 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35806 ave 35806 max 35806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35806 Ave neighs/atom = 308.672 Neighbor list builds = 170 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093016 -379.25949 -379.25949 24.231212 170.24751 -81.724806 -15.829066 -379.25949 0 1093100 -379.25957 -379.25957 4.593502 5.0165425 6.902756 1.8612074 -379.25957 0 1093200 -379.25958 -379.25958 -1.1354128 -0.36904216 0.64463142 -3.6818276 -379.25958 0 1093300 -379.25958 -379.25958 -2.4992963 -1.5234082 -3.2082408 -2.7662398 -379.25958 0 1093400 -379.25958 -379.25958 2.591417 2.6022852 2.6443975 2.5275682 -379.25958 0 1093500 -379.25958 -379.25958 0.22614073 0.28992187 0.017369821 0.37113049 -379.25958 0 1093600 -379.25958 -379.25958 0.0091037776 0.006998745 0.01054431 0.0097682778 -379.25958 0 1093700 -379.25958 -379.25958 3.3587094e-05 -4.6858177e-05 2.6422432e-05 0.00012119703 -379.25958 0 1093800 -379.25958 -379.25958 3.1243495e-08 9.4440117e-07 1.0574526e-06 -1.9081233e-06 -379.25958 0 1093878 -379.25958 -379.25958 -1.6399526e-09 -2.0163865e-09 -3.1867971e-09 2.8332592e-10 -379.25958 0 Loop time of 1.69621 on 1 procs for 862 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 = -379.259487882 -379.259577697 -379.259577697 Force two-norm initial, final = 0.167403 4.35166e-12 Force max component initial, final = 0.14904 2.79002e-12 Final line search alpha, max atom move = 1 2.79002e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5349 | 1.5349 | 1.5349 | 0.0 | 90.49 Neigh | 0.023483 | 0.023483 | 0.023483 | 0.0 | 1.38 Comm | 0.034251 | 0.034251 | 0.034251 | 0.0 | 2.02 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.05 Other | | 0.1025 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35826 ave 35826 max 35826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35826 Ave neighs/atom = 308.845 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 : 1093878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093878 -379.29758 -379.29758 -31.881831 298.32125 -146.23576 -247.73098 -379.29758 0 1093900 -379.29808 -379.29808 9.0430401 45.936436 -6.9238187 -11.883497 -379.29808 0 1094000 -379.29817 -379.29817 -0.40502741 -0.78833659 -1.0542003 0.62745463 -379.29817 0 1094100 -379.29817 -379.29817 0.24057398 -1.608464 3.0958453 -0.7656594 -379.29817 0 1094200 -379.29817 -379.29817 -0.009414625 0.056597213 -0.017998091 -0.066842997 -379.29817 0 1094300 -379.29817 -379.29817 0.00023622808 9.3526173e-05 0.00030538755 0.00030977051 -379.29817 0 1094400 -379.29817 -379.29817 6.7021663e-06 7.5840187e-06 5.5001415e-06 7.0223388e-06 -379.29817 0 1094500 -379.29817 -379.29817 4.0139883e-07 6.4080334e-07 1.2278505e-07 4.4060812e-07 -379.29817 0 1094567 -379.29817 -379.29817 -5.4883889e-08 -8.0457003e-08 -6.4705648e-08 -1.9489015e-08 -379.29817 0 Loop time of 1.87156 on 1 procs for 689 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 = -379.297582213 -379.298174489 -379.298174489 Force two-norm initial, final = 0.36693 9.21126e-11 Force max component initial, final = 0.261156 7.04089e-11 Final line search alpha, max atom move = 1 7.04089e-11 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5976 | 1.5976 | 1.5976 | 0.0 | 85.36 Neigh | 0.047522 | 0.047522 | 0.047522 | 0.0 | 2.54 Comm | 0.070711 | 0.070711 | 0.070711 | 0.0 | 3.78 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.04 Other | | 0.1548 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094567 -379.35737 -379.35737 -137.81498 250.52024 -163.57167 -500.3935 -379.35737 0 1094600 -379.35901 -379.35901 11.022851 17.548221 46.76609 -31.245757 -379.35901 0 1094700 -379.35928 -379.35928 -1.8248135 -7.8966282 -3.2775505 5.6997382 -379.35928 0 1094800 -379.35929 -379.35929 -1.9425929 -2.2169726 -1.2100936 -2.4007126 -379.35929 0 1094900 -379.35929 -379.35929 0.0030855689 0.0049957166 0.062418084 -0.058157094 -379.35929 0 1095000 -379.35929 -379.35929 0.0023705044 0.00014606654 0.014484076 -0.0075186298 -379.35929 0 1095100 -379.35929 -379.35929 -0.003810639 -0.0050876878 -0.0018270899 -0.0045171394 -379.35929 0 1095200 -379.35929 -379.35929 1.3543349e-05 -4.9431512e-05 5.4592545e-05 3.5469013e-05 -379.35929 0 1095275 -379.35929 -379.35929 1.1350181e-07 2.608437e-08 2.2752373e-08 2.9166868e-07 -379.35929 0 Loop time of 1.76363 on 1 procs for 708 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 = -379.357367344 -379.359289973 -379.359289973 Force two-norm initial, final = 0.520018 4.12076e-10 Force max component initial, final = 0.437991 2.55315e-10 Final line search alpha, max atom move = 1 2.55315e-10 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4447 | 1.4447 | 1.4447 | 0.0 | 81.92 Neigh | 0.16629 | 0.16629 | 0.16629 | 0.0 | 9.43 Comm | 0.040807 | 0.040807 | 0.040807 | 0.0 | 2.31 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.05 Other | | 0.1107 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 152 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095275 -379.44363 -379.44363 -286.84379 37.240714 -151.25023 -746.52184 -379.44363 0 1095300 -379.44712 -379.44712 129.67518 6.787072 230.28559 151.9529 -379.44712 0 1095400 -379.4477 -379.4477 26.820944 16.899016 37.897866 25.665949 -379.4477 0 1095500 -379.4477 -379.4477 -0.13818737 0.052876047 -0.0097592842 -0.45767886 -379.4477 0 1095600 -379.44771 -379.44771 -0.024705957 0.02628139 -0.057946874 -0.042452387 -379.44771 0 1095700 -379.44771 -379.44771 -0.0040595401 -0.0053836099 -0.0028800019 -0.0039150087 -379.44771 0 1095800 -379.44771 -379.44771 -8.0283709e-05 -0.00014667719 1.6663628e-05 -0.00011083757 -379.44771 0 1095900 -379.44771 -379.44771 -2.4696991e-06 -1.0565197e-06 -1.1217337e-05 4.8647591e-06 -379.44771 0 1096000 -379.44771 -379.44771 -5.3099895e-07 -5.0217841e-07 -5.5378649e-07 -5.3703196e-07 -379.44771 0 1096100 -379.44771 -379.44771 6.7582244e-09 2.8036482e-08 -3.8738198e-08 3.0976389e-08 -379.44771 0 1096164 -379.44771 -379.44771 1.0488069e-09 1.4531481e-09 8.7886282e-10 8.144098e-10 -379.44771 0 Loop time of 2.31151 on 1 procs for 889 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 = -379.443625254 -379.447705083 -379.447705083 Force two-norm initial, final = 0.684903 2.1093e-12 Force max component initial, final = 0.653213 1.27077e-12 Final line search alpha, max atom move = 1 1.27077e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9862 | 1.9862 | 1.9862 | 0.0 | 85.93 Neigh | 0.11619 | 0.11619 | 0.11619 | 0.0 | 5.03 Comm | 0.066455 | 0.066455 | 0.066455 | 0.0 | 2.87 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.04 Other | | 0.1414 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 1096164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096164 -379.56098 -379.56098 -315.02464 16.571557 -114.9045 -846.74098 -379.56098 0 1096200 -379.5656 -379.5656 33.002953 73.962891 -38.538265 63.584233 -379.5656 0 1096300 -379.56598 -379.56598 1.0889053 1.2008175 2.7655046 -0.69960612 -379.56598 0 1096400 -379.56599 -379.56599 -1.3981055 -0.86416147 -0.96213222 -2.3680228 -379.56599 0 1096500 -379.56599 -379.56599 1.7711497 0.53669396 1.5969715 3.1797836 -379.56599 0 1096600 -379.56599 -379.56599 0.0070318354 0.024979902 -0.0037427349 -0.0001416607 -379.56599 0 1096671 -379.56599 -379.56599 0.00020775031 0.0027710286 0.00027750163 -0.0024252793 -379.56599 0 Loop time of 1.1028 on 1 procs for 507 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 = -379.56097984 -379.565985684 -379.565985684 Force two-norm initial, final = 0.770597 5.59986e-06 Force max component initial, final = 0.74052 2.422e-06 Final line search alpha, max atom move = 1 2.422e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92705 | 0.92705 | 0.92705 | 0.0 | 84.06 Neigh | 0.073179 | 0.073179 | 0.073179 | 0.0 | 6.64 Comm | 0.023781 | 0.023781 | 0.023781 | 0.0 | 2.16 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.05 Other | | 0.07816 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 Neighbor list builds = 82 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 : 1096671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096671 -379.70367 -379.70367 -230.96919 169.56131 -56.129744 -806.33915 -379.70367 0 1096700 -379.70779 -379.70779 -105.73231 57.425278 -180.21051 -194.41169 -379.70779 0 1096800 -379.70806 -379.70806 -4.5777251 2.4279771 -5.2245006 -10.936652 -379.70806 0 1096900 -379.70807 -379.70807 -0.16354354 4.0433991 0.95027082 -5.4843005 -379.70807 0 1097000 -379.70807 -379.70807 0.79458376 0.77018597 -0.61758212 2.2311474 -379.70807 0 1097100 -379.70807 -379.70807 -0.2626597 -0.33451795 -0.2169162 -0.23654495 -379.70807 0 1097200 -379.70807 -379.70807 0.0034553204 -0.016416099 0.007959713 0.018822347 -379.70807 0 1097300 -379.70807 -379.70807 0.00063524811 0.0052817452 0.0047329678 -0.0081089687 -379.70807 0 1097400 -379.70807 -379.70807 -0.00017352281 0.0001103184 -0.0028782054 0.0022473186 -379.70807 0 1097500 -379.70807 -379.70807 -1.3527081e-07 -7.0099208e-08 -1.7722583e-07 -1.5848739e-07 -379.70807 0 1097590 -379.70807 -379.70807 4.258831e-09 9.1002989e-09 5.9527117e-10 3.080923e-09 -379.70807 0 Loop time of 1.90833 on 1 procs for 919 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 = -379.703672205 -379.708069047 -379.708069047 Force two-norm initial, final = 0.74785 1.00299e-11 Force max component initial, final = 0.704831 7.95046e-12 Final line search alpha, max atom move = 1 7.95046e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6267 | 1.6267 | 1.6267 | 0.0 | 85.24 Neigh | 0.074456 | 0.074456 | 0.074456 | 0.0 | 3.90 Comm | 0.054105 | 0.054105 | 0.054105 | 0.0 | 2.84 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.05 Other | | 0.1519 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 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 : 1097590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097590 -379.85926 -379.85926 -106.85721 360.4495 17.744517 -698.76566 -379.85926 0 1097600 -379.86177 -379.86177 -321.15966 -652.80331 -179.63863 -131.03704 -379.86177 0 1097700 -379.86255 -379.86255 -0.39558981 -2.0239982 -2.3477938 3.1850226 -379.86255 0 1097800 -379.86256 -379.86256 -2.4285289 1.3002044 -3.6602102 -4.9255809 -379.86256 0 1097900 -379.86256 -379.86256 -0.035299253 0.089408009 -0.062814165 -0.1324916 -379.86256 0 1098000 -379.86256 -379.86256 -0.024561466 -0.069200485 0.022110028 -0.02659394 -379.86256 0 1098046 -379.86256 -379.86256 -0.004189279 0.015537009 -0.020077015 -0.0080278312 -379.86256 0 Loop time of 1.04891 on 1 procs for 456 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 = -379.859258384 -379.862558759 -379.862558759 Force two-norm initial, final = 0.711532 2.3595e-05 Force max component initial, final = 0.610588 1.75418e-05 Final line search alpha, max atom move = 1 1.75418e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8566 | 0.8566 | 0.8566 | 0.0 | 81.67 Neigh | 0.095757 | 0.095757 | 0.095757 | 0.0 | 9.13 Comm | 0.021912 | 0.021912 | 0.021912 | 0.0 | 2.09 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.01 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.05 Other | | 0.07401 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 1098046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098046 -380.01489 -380.01489 -2.3584868 490.80337 91.422882 -589.30171 -380.01489 0 1098100 -380.01705 -380.01705 1.0450058 -48.291027 -19.4418 70.867845 -380.01705 0 1098200 -380.01719 -380.01719 -11.142994 -3.3105005 -18.718422 -11.40006 -380.01719 0 1098300 -380.0172 -380.0172 -0.43522188 0.085869768 -0.95807728 -0.43345814 -380.0172 0 1098400 -380.0172 -380.0172 -0.076526769 0.012329347 -0.075654855 -0.1662548 -380.0172 0 1098500 -380.0172 -380.0172 -0.0055559786 0.015620851 -0.022593068 -0.0096957188 -380.0172 0 1098600 -380.0172 -380.0172 -7.8157974e-05 6.3831873e-05 -0.00020975547 -8.8550325e-05 -380.0172 0 1098700 -380.0172 -380.0172 -1.1749871e-06 5.437368e-07 -1.4941312e-06 -2.574567e-06 -380.0172 0 1098800 -380.0172 -380.0172 1.0848223e-08 -6.7100905e-09 -3.7940358e-09 4.3048797e-08 -380.0172 0 1098886 -380.0172 -380.0172 4.4231759e-09 3.0833976e-09 8.2260419e-09 1.960088e-09 -380.0172 0 Loop time of 2.09145 on 1 procs for 840 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 = -380.014887732 -380.017197831 -380.017197831 Force two-norm initial, final = 0.693952 8.31817e-12 Force max component initial, final = 0.514847 7.18685e-12 Final line search alpha, max atom move = 1 7.18685e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8163 | 1.8163 | 1.8163 | 0.0 | 86.84 Neigh | 0.1264 | 0.1264 | 0.1264 | 0.0 | 6.04 Comm | 0.043122 | 0.043122 | 0.043122 | 0.0 | 2.06 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.05 Other | | 0.1045 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 164 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098886 -380.16075 -380.16075 16.395204 455.17631 135.19357 -541.18428 -380.16075 0 1098900 -380.16219 -380.16219 2.3803983 -54.366367 63.272169 -1.7646073 -380.16219 0 1099000 -380.16241 -380.16241 0.45662914 0.44351407 0.67112268 0.25525068 -380.16241 0 1099100 -380.16241 -380.16241 0.84850829 0.75356712 0.24080878 1.551149 -380.16241 0 1099200 -380.16241 -380.16241 0.054126962 0.091026963 -0.10183384 0.17318777 -380.16241 0 1099300 -380.16241 -380.16241 -0.090508247 -0.15079893 -0.42931846 0.30859265 -380.16241 0 1099400 -380.16241 -380.16241 0.00071236431 0.015103414 0.0049680314 -0.017934353 -380.16241 0 1099500 -380.16241 -380.16241 0.00082363105 -0.017596253 0.0072210325 0.012846113 -380.16241 0 1099600 -380.16241 -380.16241 0.019299829 0.033437554 0.072869656 -0.048407724 -380.16241 0 1099700 -380.16241 -380.16241 -0.00035029848 -0.00042084986 -0.00034802959 -0.00028201598 -380.16241 0 1099795 -380.16241 -380.16241 1.4117824e-07 2.0834652e-07 -1.1768055e-06 1.3919937e-06 -380.16241 0 Loop time of 2.40527 on 1 procs for 909 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 = -380.160753715 -380.162414582 -380.162414582 Force two-norm initial, final = 0.643803 3.10318e-09 Force max component initial, final = 0.472785 1.21643e-09 Final line search alpha, max atom move = 1 1.21643e-09 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0958 | 2.0958 | 2.0958 | 0.0 | 87.13 Neigh | 0.081909 | 0.081909 | 0.081909 | 0.0 | 3.41 Comm | 0.064948 | 0.064948 | 0.064948 | 0.0 | 2.70 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.01 Modify | 0.0010965 | 0.0010965 | 0.0010965 | 0.0 | 0.05 Other | | 0.1613 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1099795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099795 -380.29158 -380.29158 -36.598513 288.1489 159.77448 -557.71891 -380.29158 0 1099800 -380.29246 -380.29246 -83.906974 5.3816202 -9.684129 -247.41841 -380.29246 0 1099900 -380.29289 -380.29289 0.45421508 0.41650704 0.26371401 0.68242417 -380.29289 0 1100000 -380.29289 -380.29289 -0.35991053 -0.25485808 -0.46489922 -0.35997428 -380.29289 0 1100100 -380.29289 -380.29289 -0.013640962 -0.23757704 0.075686502 0.12096766 -380.29289 0 1100200 -380.29289 -380.29289 -6.0952446e-05 -6.4306637e-05 -0.00033974733 0.00022119663 -380.29289 0 1100300 -380.29289 -380.29289 -8.2472628e-05 -2.4490902e-05 -0.00013650947 -8.6417514e-05 -380.29289 0 1100400 -380.29289 -380.29289 -8.8495937e-09 6.7153116e-08 -3.4424716e-08 -5.9277181e-08 -380.29289 0 1100500 -380.29289 -380.29289 7.5865679e-10 -2.1921819e-10 1.7567287e-09 7.3845986e-10 -380.29289 0 1100561 -380.29289 -380.29289 2.9445974e-10 -1.1946145e-09 -5.4390136e-10 2.6218951e-09 -380.29289 0 Loop time of 1.70113 on 1 procs for 766 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 = -380.291579557 -380.292890479 -380.292890479 Force two-norm initial, final = 0.577349 2.94943e-12 Force max component initial, final = 0.487223 2.29111e-12 Final line search alpha, max atom move = 1 2.29111e-12 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4882 | 1.4882 | 1.4882 | 0.0 | 87.48 Neigh | 0.043833 | 0.043833 | 0.043833 | 0.0 | 2.58 Comm | 0.033995 | 0.033995 | 0.033995 | 0.0 | 2.00 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.05 Other | | 0.134 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 Neighbor list builds = 57 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100561 -380.40399 -380.40399 -75.093713 134.01802 208.01827 -567.31743 -380.40399 0 1100600 -380.40493 -380.40493 20.303061 1.9115555 59.821959 -0.82433094 -380.40493 0 1100700 -380.40511 -380.40511 -1.3169238 4.0811256 -2.7213902 -5.3105068 -380.40511 0 1100800 -380.40511 -380.40511 0.01228229 0.12936176 0.21884714 -0.31136203 -380.40511 0 1100900 -380.40511 -380.40511 -0.00010150961 0.00010291526 -0.0016410971 0.001233653 -380.40511 0 1101000 -380.40511 -380.40511 6.9465174e-05 -0.00031649159 4.667651e-05 0.00047821061 -380.40511 0 1101066 -380.40511 -380.40511 4.9201748e-07 4.0880058e-08 9.6063513e-08 1.3391089e-06 -380.40511 0 Loop time of 1.1518 on 1 procs for 505 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 = -380.403990194 -380.405108023 -380.405108023 Force two-norm initial, final = 0.549239 1.89224e-09 Force max component initial, final = 0.495586 1.17009e-09 Final line search alpha, max atom move = 1 1.17009e-09 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97277 | 0.97277 | 0.97277 | 0.0 | 84.46 Neigh | 0.059133 | 0.059133 | 0.059133 | 0.0 | 5.13 Comm | 0.024223 | 0.024223 | 0.024223 | 0.0 | 2.10 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.05 Other | | 0.09502 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 1101066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101066 -380.49484 -380.49484 -90.397567 -13.715876 264.29337 -521.77019 -380.49484 0 1101100 -380.49566 -380.49566 -6.1420245 -5.5354704 -10.17835 -2.7122534 -380.49566 0 1101200 -380.49576 -380.49576 -0.02160575 -0.029162553 0.21181854 -0.24747324 -380.49576 0 1101300 -380.49576 -380.49576 -0.036407266 -0.12872518 -0.095132346 0.11463573 -380.49576 0 1101400 -380.49576 -380.49576 -0.0018701298 0.0015047975 0.00080974483 -0.0079249316 -380.49576 0 1101500 -380.49576 -380.49576 1.0395071e-05 8.8946076e-06 6.8574039e-06 1.5433202e-05 -380.49576 0 1101600 -380.49576 -380.49576 4.1717099e-08 4.846205e-08 2.7558199e-08 4.9131048e-08 -380.49576 0 1101652 -380.49576 -380.49576 -3.3584923e-09 -4.3999485e-09 -2.912598e-09 -2.7629305e-09 -380.49576 0 Loop time of 1.40949 on 1 procs for 586 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 = -380.494837457 -380.495760008 -380.495760008 Force two-norm initial, final = 0.517778 6.84989e-12 Force max component initial, final = 0.455766 3.84295e-12 Final line search alpha, max atom move = 1 3.84295e-12 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2414 | 1.2414 | 1.2414 | 0.0 | 88.08 Neigh | 0.032849 | 0.032849 | 0.032849 | 0.0 | 2.33 Comm | 0.03923 | 0.03923 | 0.03923 | 0.0 | 2.78 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.05 Other | | 0.09518 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36010 ave 36010 max 36010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36010 Ave neighs/atom = 310.431 Neighbor list builds = 40 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101652 -380.56149 -380.56149 -95.783927 -159.99012 305.46022 -432.82188 -380.56149 0 1101700 -380.56212 -380.56212 -4.8108483 17.246203 -31.955954 0.27720646 -380.56212 0 1101800 -380.56217 -380.56217 0.77754963 -2.3483519 -1.9010038 6.5820045 -380.56217 0 1101900 -380.56217 -380.56217 -0.059925998 -0.15531235 -0.09888691 0.074421263 -380.56217 0 1102000 -380.56217 -380.56217 -0.046262027 -0.064150238 -0.42036467 0.34572883 -380.56217 0 1102100 -380.56217 -380.56217 0.069515137 0.00090090523 0.088118617 0.11952589 -380.56217 0 1102178 -380.56217 -380.56217 0.0015173239 0.0063828055 0.0035394984 -0.0053703321 -380.56217 0 Loop time of 1.27495 on 1 procs for 526 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 = -380.561489234 -380.562167863 -380.562167863 Force two-norm initial, final = 0.488373 8.631e-06 Force max component initial, final = 0.378039 5.57493e-06 Final line search alpha, max atom move = 1 5.57493e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0848 | 1.0848 | 1.0848 | 0.0 | 85.09 Neigh | 0.058091 | 0.058091 | 0.058091 | 0.0 | 4.56 Comm | 0.025933 | 0.025933 | 0.025933 | 0.0 | 2.03 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.05 Other | | 0.1054 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36042 ave 36042 max 36042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36042 Ave neighs/atom = 310.707 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 : 1102178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102178 -380.60283 -380.60283 -115.58061 -325.1244 299.8898 -321.50724 -380.60283 0 1102200 -380.60322 -380.60322 34.501559 22.380741 88.941922 -7.8179849 -380.60322 0 1102300 -380.60328 -380.60328 1.4673822 1.0608383 1.5477011 1.793607 -380.60328 0 1102400 -380.60328 -380.60328 -2.5855175 -1.7232521 -4.0777754 -1.9555248 -380.60328 0 1102500 -380.60328 -380.60328 -0.0080882936 -0.0058260788 -0.01541269 -0.0030261126 -380.60328 0 1102600 -380.60328 -380.60328 -0.00071035224 -6.6558573e-05 -0.001155144 -0.00090935418 -380.60328 0 1102700 -380.60328 -380.60328 4.9467661e-06 1.0238388e-05 -4.9473601e-06 9.5492704e-06 -380.60328 0 1102800 -380.60328 -380.60328 -1.4618582e-07 -7.1223689e-08 -2.130268e-07 -1.5430696e-07 -380.60328 0 1102811 -380.60328 -380.60328 -7.7574573e-08 2.0655017e-08 -1.8495788e-07 -6.8420855e-08 -380.60328 0 Loop time of 2.18495 on 1 procs for 633 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 = -380.602827788 -380.603276575 -380.603276575 Force two-norm initial, final = 0.480976 1.77124e-10 Force max component initial, final = 0.28395 1.61475e-10 Final line search alpha, max atom move = 1 1.61475e-10 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9036 | 1.9036 | 1.9036 | 0.0 | 87.12 Neigh | 0.035242 | 0.035242 | 0.035242 | 0.0 | 1.61 Comm | 0.055976 | 0.055976 | 0.055976 | 0.0 | 2.56 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.03 Other | | 0.1893 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36046 ave 36046 max 36046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36046 Ave neighs/atom = 310.741 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 : 1102811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102811 -380.61975 -380.61975 -145.33142 -476.00926 244.43418 -204.41918 -380.61975 0 1102900 -380.62003 -380.62003 -1.2875398 0.24615499 -4.1634644 0.054689911 -380.62003 0 1103000 -380.62004 -380.62004 3.8564104 7.2525845 0.7522157 3.564431 -380.62004 0 1103100 -380.62004 -380.62004 -1.3227082 -0.85281388 -2.496155 -0.61915574 -380.62004 0 1103200 -380.62004 -380.62004 0.01994647 0.012778586 0.0058531754 0.041207649 -380.62004 0 1103300 -380.62004 -380.62004 -0.0027469312 -0.0025202914 -0.0027032074 -0.0030172947 -380.62004 0 1103400 -380.62004 -380.62004 -0.00032350456 -0.00031075157 -0.00025691463 -0.00040284748 -380.62004 0 1103500 -380.62004 -380.62004 -1.4849751e-07 1.1258696e-06 -2.5086807e-06 9.3731854e-07 -380.62004 0 1103600 -380.62004 -380.62004 1.1903376e-08 2.7319039e-09 3.3298252e-08 -3.200286e-10 -380.62004 0 1103649 -380.62004 -380.62004 -1.0531145e-08 -9.1966493e-09 -9.7005588e-09 -1.2696226e-08 -380.62004 0 Loop time of 2.60147 on 1 procs for 838 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 = -380.619746244 -380.620035857 -380.620035857 Force two-norm initial, final = 0.502421 1.84515e-11 Force max component initial, final = 0.415687 1.10869e-11 Final line search alpha, max atom move = 1 1.10869e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2877 | 2.2877 | 2.2877 | 0.0 | 87.94 Neigh | 0.052583 | 0.052583 | 0.052583 | 0.0 | 2.02 Comm | 0.067733 | 0.067733 | 0.067733 | 0.0 | 2.60 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.03 Other | | 0.1923 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36070 ave 36070 max 36070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36070 Ave neighs/atom = 310.948 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 : 1103649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103649 -380.61349 -380.61349 -119.05951 -510.19614 218.04681 -65.029195 -380.61349 0 1103700 -380.61365 -380.61365 0.38835666 -1.5763606 2.7078451 0.03358548 -380.61365 0 1103800 -380.61365 -380.61365 -0.678285 -0.65702337 -0.79935473 -0.5784769 -380.61365 0 1103900 -380.61365 -380.61365 0.13796981 0.17638594 0.067649133 0.16987436 -380.61365 0 1104000 -380.61365 -380.61365 0.008869661 0.024312222 -0.0079195366 0.010216297 -380.61365 0 1104100 -380.61365 -380.61365 4.7205391e-05 0.00011268175 9.0433342e-05 -6.1498917e-05 -380.61365 0 1104200 -380.61365 -380.61365 3.8011194e-05 2.8111199e-05 5.4355238e-05 3.1567143e-05 -380.61365 0 1104300 -380.61365 -380.61365 5.7292504e-07 5.2485799e-07 4.6814734e-07 7.2576978e-07 -380.61365 0 1104400 -380.61365 -380.61365 3.2873368e-08 3.6953531e-08 -3.9054851e-08 1.0072142e-07 -380.61365 0 1104500 -380.61365 -380.61365 -5.8677212e-09 -5.6058058e-09 -9.6710238e-09 -2.3263338e-09 -380.61365 0 1104506 -380.61365 -380.61365 5.1461439e-09 3.4946661e-09 -1.3930333e-09 1.3336799e-08 -380.61365 0 Loop time of 2.48426 on 1 procs for 857 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.613487852 -380.61364935 -380.61364935 Force two-norm initial, final = 0.488849 1.22305e-11 Force max component initial, final = 0.445492 1.16444e-11 Final line search alpha, max atom move = 1 1.16444e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1712 | 2.1712 | 2.1712 | 0.0 | 87.40 Neigh | 0.017873 | 0.017873 | 0.017873 | 0.0 | 0.72 Comm | 0.088866 | 0.088866 | 0.088866 | 0.0 | 3.58 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.04 Other | | 0.2051 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36070 ave 36070 max 36070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36070 Ave neighs/atom = 310.948 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 : 1104506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104506 -380.58451 -380.58451 -29.567278 -420.81079 234.29689 97.812064 -380.58451 0 1104600 -380.58462 -380.58462 -0.80814272 -1.618519 -0.8254711 0.019561906 -380.58462 0 1104700 -380.58462 -380.58462 -1.6625702 -2.3334777 -0.62478907 -2.0294438 -380.58462 0 1104800 -380.58462 -380.58462 0.020908649 0.032589988 0.0018093219 0.028326637 -380.58462 0 1104900 -380.58462 -380.58462 0.00010415017 -0.0041312797 -0.0046874789 0.0091312091 -380.58462 0 1105000 -380.58462 -380.58462 -1.8700544e-06 1.115911e-05 -9.1591846e-06 -7.6100885e-06 -380.58462 0 1105100 -380.58462 -380.58462 -2.0126967e-09 -4.7323265e-09 -4.4818264e-09 3.1760629e-09 -380.58462 0 1105200 -380.58462 -380.58462 7.5756251e-09 6.6992117e-09 6.3927459e-09 9.6349178e-09 -380.58462 0 1105224 -380.58462 -380.58462 1.3223886e-09 -1.050781e-09 1.6137694e-09 3.4041774e-09 -380.58462 0 Loop time of 1.2632 on 1 procs for 718 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 = -380.584510277 -380.584618838 -380.584618838 Force two-norm initial, final = 0.429434 3.73228e-12 Force max component initial, final = 0.367412 2.97195e-12 Final line search alpha, max atom move = 1 2.97195e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1466 | 1.1466 | 1.1466 | 0.0 | 90.77 Neigh | 0.0070717 | 0.0070717 | 0.0070717 | 0.0 | 0.56 Comm | 0.026664 | 0.026664 | 0.026664 | 0.0 | 2.11 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.06 Other | | 0.08191 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 1105224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105224 -380.5344 -380.5344 90.328644 -273.21327 261.3488 282.85041 -380.5344 0 1105300 -380.53462 -380.53462 -4.8882415 -12.429901 -1.407167 -0.82765623 -380.53462 0 1105400 -380.53462 -380.53462 -2.472617 -2.5333378 -0.77991553 -4.1045978 -380.53462 0 1105500 -380.53462 -380.53462 -1.9107454 -2.180066 -0.58693617 -2.9652339 -380.53462 0 1105600 -380.53462 -380.53462 0.016698302 -0.90859336 2.0726751 -1.1139869 -380.53462 0 1105700 -380.53462 -380.53462 0.44401765 0.12857383 0.43713357 0.76634556 -380.53462 0 1105800 -380.53462 -380.53462 0.067102215 -0.0026764465 0.01619244 0.18779065 -380.53462 0 1105900 -380.53462 -380.53462 0.06345338 0.059659823 0.055273136 0.075427183 -380.53462 0 1106000 -380.53462 -380.53462 0.003989952 0.0052015014 0.001681702 0.0050866526 -380.53462 0 1106100 -380.53462 -380.53462 3.2966674e-06 6.0404724e-07 -3.9456168e-05 4.8742123e-05 -380.53462 0 1106200 -380.53462 -380.53462 6.0961147e-08 1.1508575e-07 1.4426347e-07 -7.6465777e-08 -380.53462 0 1106294 -380.53462 -380.53462 -7.4241004e-09 -1.1047935e-08 -7.5714141e-09 -3.6529521e-09 -380.53462 0 Loop time of 2.02419 on 1 procs for 1070 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 = -380.534395588 -380.534622134 -380.534622134 Force two-norm initial, final = 0.413961 1.30408e-11 Force max component initial, final = 0.246953 9.64863e-12 Final line search alpha, max atom move = 1 9.64863e-12 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8299 | 1.8299 | 1.8299 | 0.0 | 90.40 Neigh | 0.023067 | 0.023067 | 0.023067 | 0.0 | 1.14 Comm | 0.041676 | 0.041676 | 0.041676 | 0.0 | 2.06 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.01 Modify | 0.0011241 | 0.0011241 | 0.0011241 | 0.0 | 0.06 Other | | 0.1281 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36010 ave 36010 max 36010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36010 Ave neighs/atom = 310.431 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 : 1106294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106294 -380.46824 -380.46824 194.08692 -166.63508 266.71022 482.18562 -380.46824 0 1106300 -380.46867 -380.46867 130.94511 185.49831 -21.638277 228.97529 -380.46867 0 1106400 -380.46891 -380.46891 11.272596 9.9893822 6.9409164 16.887488 -380.46891 0 1106500 -380.46892 -380.46892 0.89603183 0.87816698 1.0157189 0.79420966 -380.46892 0 1106600 -380.46892 -380.46892 0.0050578774 0.0036660132 0.0025407535 0.0089668655 -380.46892 0 1106700 -380.46892 -380.46892 8.8443523e-07 2.2130589e-06 -1.8197172e-06 2.259964e-06 -380.46892 0 1106800 -380.46892 -380.46892 -3.1810827e-08 -4.6086577e-07 2.7235691e-07 9.3076385e-08 -380.46892 0 1106900 -380.46892 -380.46892 2.4059312e-09 2.8092014e-09 -5.3797601e-10 4.9465684e-09 -380.46892 0 1106906 -380.46892 -380.46892 3.5324143e-09 4.1856796e-09 1.8227412e-09 4.588822e-09 -380.46892 0 Loop time of 1.3327 on 1 procs for 612 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.468239311 -380.468917687 -380.468917687 Force two-norm initial, final = 0.509265 7.06661e-12 Force max component initial, final = 0.421013 4.00637e-12 Final line search alpha, max atom move = 1 4.00637e-12 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.183 | 1.183 | 1.183 | 0.0 | 88.76 Neigh | 0.034043 | 0.034043 | 0.034043 | 0.0 | 2.55 Comm | 0.040461 | 0.040461 | 0.040461 | 0.0 | 3.04 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.05 Other | | 0.07443 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36002 ave 36002 max 36002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36002 Ave neighs/atom = 310.362 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 : 1106906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106906 -380.39468 -380.39468 228.72936 -171.35484 240.46148 617.08145 -380.39468 0 1107000 -380.39593 -380.39593 6.4656225 16.195373 6.0029534 -2.8014585 -380.39593 0 1107100 -380.39594 -380.39594 1.3085267 0.9936931 1.2868187 1.6450682 -380.39594 0 1107200 -380.39594 -380.39594 -0.096625398 -0.67974149 -0.8061682 1.1960335 -380.39594 0 1107300 -380.39594 -380.39594 0.076388748 -0.078979273 0.38907252 -0.080927004 -380.39594 0 1107400 -380.39594 -380.39594 0.35505664 0.22866444 0.42293146 0.41357401 -380.39594 0 1107500 -380.39594 -380.39594 0.02697198 -0.072183077 0.046886714 0.1062123 -380.39594 0 1107600 -380.39594 -380.39594 -0.0041616425 0.033927595 -0.0052482473 -0.041164276 -380.39594 0 1107700 -380.39594 -380.39594 0.0020271062 0.0020267581 0.0017422516 0.002312309 -380.39594 0 1107795 -380.39594 -380.39594 -4.7086422e-08 2.4821611e-05 -8.9222536e-06 -1.6040617e-05 -380.39594 0 Loop time of 2.72195 on 1 procs for 889 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 = -380.394679444 -380.395944933 -380.395944933 Force two-norm initial, final = 0.608717 3.30914e-08 Force max component initial, final = 0.538861 2.16824e-08 Final line search alpha, max atom move = 1 2.16824e-08 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3804 | 2.3804 | 2.3804 | 0.0 | 87.45 Neigh | 0.099815 | 0.099815 | 0.099815 | 0.0 | 3.67 Comm | 0.056678 | 0.056678 | 0.056678 | 0.0 | 2.08 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 0.04 Other | | 0.1837 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35990 ave 35990 max 35990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35990 Ave neighs/atom = 310.259 Neighbor list builds = 136 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107795 -380.32333 -380.32333 205.89725 -211.61832 207.43662 621.87345 -380.32333 0 1107800 -380.32416 -380.32416 -505.72568 -434.7886 -735.90738 -346.48105 -380.32416 0 1107900 -380.32472 -380.32472 11.146379 11.650306 3.2150312 18.573801 -380.32472 0 1108000 -380.32473 -380.32473 -0.73835801 0.88672791 -1.2102463 -1.8915557 -380.32473 0 1108100 -380.32473 -380.32473 -0.31915055 -0.22116724 -0.40808824 -0.32819616 -380.32473 0 1108200 -380.32473 -380.32473 0.014613271 0.016401456 0.012456756 0.014981602 -380.32473 0 1108300 -380.32473 -380.32473 -0.00015047669 -0.00022288052 -0.00013008777 -9.8461781e-05 -380.32473 0 1108400 -380.32473 -380.32473 4.3348139e-07 -6.0997408e-07 7.3499073e-06 -5.4394891e-06 -380.32473 0 1108500 -380.32473 -380.32473 1.0645705e-07 1.0888556e-07 9.9826663e-08 1.1065891e-07 -380.32473 0 1108600 -380.32473 -380.32473 -9.4146266e-09 -7.3039818e-09 -5.7317443e-09 -1.5208154e-08 -380.32473 0 1108668 -380.32473 -380.32473 5.3382391e-10 -1.5859371e-09 6.8343423e-10 2.5039746e-09 -380.32473 0 Loop time of 2.14525 on 1 procs for 873 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 = -380.323325812 -380.324726311 -380.324726311 Force two-norm initial, final = 0.614104 3.10705e-12 Force max component initial, final = 0.543129 2.18662e-12 Final line search alpha, max atom move = 1 2.18662e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8753 | 1.8753 | 1.8753 | 0.0 | 87.42 Neigh | 0.064946 | 0.064946 | 0.064946 | 0.0 | 3.03 Comm | 0.050819 | 0.050819 | 0.050819 | 0.0 | 2.37 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.05 Other | | 0.153 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 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 : 1108668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108668 -380.261 -380.261 95.689599 -360.1578 156.6992 490.5274 -380.261 0 1108700 -380.26188 -380.26188 -63.616452 -38.076061 -78.123401 -74.649893 -380.26188 0 1108800 -380.26193 -380.26193 -1.2069861 4.8364676 0.15925882 -8.6166848 -380.26193 0 1108900 -380.26193 -380.26193 -0.29285809 0.54842949 -0.724208 -0.70279577 -380.26193 0 1109000 -380.26193 -380.26193 0.083596096 0.16664707 0.03905025 0.045090971 -380.26193 0 1109100 -380.26193 -380.26193 -4.2092462e-05 0.00014401387 -9.0623784e-05 -0.00017966747 -380.26193 0 1109200 -380.26193 -380.26193 -0.00014169654 -4.838275e-05 -0.00016559775 -0.00021110911 -380.26193 0 1109300 -380.26193 -380.26193 -4.6683836e-07 -5.9450774e-07 -7.0427495e-07 -1.0173238e-07 -380.26193 0 1109358 -380.26193 -380.26193 -5.4918885e-09 -5.549126e-09 -8.8402715e-09 -2.0862679e-09 -380.26193 0 Loop time of 2.01447 on 1 procs for 690 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 = -380.261002655 -380.261926094 -380.261926094 Force two-norm initial, final = 0.557368 1.64289e-11 Force max component initial, final = 0.428477 7.72208e-12 Final line search alpha, max atom move = 1 7.72208e-12 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7783 | 1.7783 | 1.7783 | 0.0 | 88.27 Neigh | 0.046161 | 0.046161 | 0.046161 | 0.0 | 2.29 Comm | 0.031779 | 0.031779 | 0.031779 | 0.0 | 1.58 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.04 Other | | 0.1573 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109358 -380.21203 -380.21203 7.482736 -384.21481 94.200028 312.46299 -380.21203 0 1109400 -380.21242 -380.21242 -35.224066 -34.189486 -17.735755 -53.746956 -380.21242 0 1109500 -380.21244 -380.21244 0.95721759 3.5465571 -1.4896694 0.81476508 -380.21244 0 1109600 -380.21244 -380.21244 -0.10256141 -0.62934994 0.44767236 -0.12600664 -380.21244 0 1109700 -380.21244 -380.21244 -0.12216463 -0.063222575 -0.15811083 -0.14516048 -380.21244 0 1109800 -380.21244 -380.21244 -5.1512932e-05 0.00029014488 -0.00032010638 -0.00012457729 -380.21244 0 1109900 -380.21244 -380.21244 7.1300302e-09 1.5365822e-06 -1.1786008e-06 -3.3659129e-07 -380.21244 0 1109948 -380.21244 -380.21244 4.7244717e-08 7.747716e-08 1.6104981e-08 4.8152011e-08 -380.21244 0 Loop time of 1.09998 on 1 procs for 590 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 = -380.21202845 -380.212436403 -380.212436403 Force two-norm initial, final = 0.444605 8.18747e-11 Force max component initial, final = 0.335638 6.76981e-11 Final line search alpha, max atom move = 1 6.76981e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97787 | 0.97787 | 0.97787 | 0.0 | 88.90 Neigh | 0.022952 | 0.022952 | 0.022952 | 0.0 | 2.09 Comm | 0.024772 | 0.024772 | 0.024772 | 0.0 | 2.25 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.06 Other | | 0.07357 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1109948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109948 -380.18213 -380.18213 -27.01457 -236.69271 29.544524 126.10448 -380.18213 0 1110000 -380.18222 -380.18222 -5.6012453 -7.0603397 -7.2763528 -2.4670434 -380.18222 0 1110100 -380.18222 -380.18222 0.99680692 -3.3306386 3.5233998 2.7976595 -380.18222 0 1110200 -380.18222 -380.18222 0.01838451 0.07176712 -0.041691275 0.025077683 -380.18222 0 1110300 -380.18222 -380.18222 0.014865414 -0.0080194271 -0.0063944881 0.059010157 -380.18222 0 1110400 -380.18222 -380.18222 5.7952355e-06 -1.8924334e-05 -2.3083649e-05 5.939369e-05 -380.18222 0 1110442 -380.18222 -380.18222 1.1415909e-06 -0.00010303399 0.00013634689 -2.9888127e-05 -380.18222 0 Loop time of 0.947683 on 1 procs for 494 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 = -380.182130528 -380.182222471 -380.182222471 Force two-norm initial, final = 0.237327 1.52249e-07 Force max component initial, final = 0.20677 1.19103e-07 Final line search alpha, max atom move = 1 1.19103e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85992 | 0.85992 | 0.85992 | 0.0 | 90.74 Neigh | 0.010107 | 0.010107 | 0.010107 | 0.0 | 1.07 Comm | 0.019291 | 0.019291 | 0.019291 | 0.0 | 2.04 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.05 Other | | 0.05779 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1110442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110442 -380.17549 -380.17549 -41.880161 -31.298228 -35.488998 -58.853258 -380.17549 0 1110500 -380.17552 -380.17552 0.44162151 -0.68285057 -0.68486421 2.6925793 -380.17552 0 1110600 -380.17552 -380.17552 -0.84965139 0.028551863 -0.12688428 -2.4506217 -380.17552 0 1110700 -380.17552 -380.17552 -0.49237296 -0.70071861 -1.3459065 0.56950629 -380.17552 0 1110800 -380.17552 -380.17552 0.26435986 -0.69863122 0.14572329 1.3459875 -380.17552 0 1110900 -380.17552 -380.17552 -0.26791178 -0.14096941 -0.30702634 -0.35573959 -380.17552 0 1111000 -380.17552 -380.17552 0.0013110233 0.0062098507 -0.0014869581 -0.00078982284 -380.17552 0 1111100 -380.17552 -380.17552 1.0507939e-06 0.00080210678 -0.00034688965 -0.00045206475 -380.17552 0 1111200 -380.17552 -380.17552 -1.2052351e-05 -1.3221915e-05 -1.5209626e-05 -7.7255106e-06 -380.17552 0 1111293 -380.17552 -380.17552 2.2231213e-09 -3.1698731e-08 1.1535662e-10 3.8252739e-08 -380.17552 0 Loop time of 1.74991 on 1 procs for 851 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 = -380.175492907 -380.175521996 -380.175521996 Force two-norm initial, final = 0.0679131 4.68371e-11 Force max component initial, final = 0.0514123 3.34159e-11 Final line search alpha, max atom move = 1 3.34159e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5881 | 1.5881 | 1.5881 | 0.0 | 90.75 Neigh | 0.012242 | 0.012242 | 0.012242 | 0.0 | 0.70 Comm | 0.033554 | 0.033554 | 0.033554 | 0.0 | 1.92 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.05 Other | | 0.115 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111293 -380.19254 -380.19254 -52.901066 165.24563 -97.476071 -226.47275 -380.19254 0 1111300 -380.19269 -380.19269 18.787702 5.3720076 4.922935 46.068163 -380.19269 0 1111400 -380.19277 -380.19277 14.032687 18.540344 13.396152 10.161564 -380.19277 0 1111500 -380.19277 -380.19277 0.71772687 0.31200652 2.0532386 -0.21206451 -380.19277 0 1111600 -380.19277 -380.19277 0.23365362 0.17264547 0.14033321 0.38798219 -380.19277 0 1111700 -380.19277 -380.19277 -0.0009170067 -0.00400738 -0.0076714003 0.0089277603 -380.19277 0 1111800 -380.19277 -380.19277 0.00045239583 -0.010322683 0.0044907634 0.0071891073 -380.19277 0 1111900 -380.19277 -380.19277 0.00025687253 0.00019616842 -0.0018745863 0.0024490355 -380.19277 0 1112000 -380.19277 -380.19277 0.00027536053 0.00027369117 0.00027732412 0.0002750663 -380.19277 0 1112100 -380.19277 -380.19277 1.1448654e-09 2.4928167e-08 2.2804128e-08 -4.4297699e-08 -380.19277 0 1112149 -380.19277 -380.19277 6.1206195e-09 6.8525604e-09 9.7538182e-09 1.75548e-09 -380.19277 0 Loop time of 2.22757 on 1 procs for 856 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 = -380.192540546 -380.192768378 -380.192768378 Force two-norm initial, final = 0.263365 1.11072e-11 Force max component initial, final = 0.197832 8.52019e-12 Final line search alpha, max atom move = 1 8.52019e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9151 | 1.9151 | 1.9151 | 0.0 | 85.97 Neigh | 0.1276 | 0.1276 | 0.1276 | 0.0 | 5.73 Comm | 0.051824 | 0.051824 | 0.051824 | 0.0 | 2.33 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.01 Modify | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.04 Other | | 0.1318 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1112149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112149 -380.23037 -380.23037 -92.966446 263.42896 -157.85198 -384.47631 -380.23037 0 1112200 -380.23097 -380.23097 -10.90815 31.759359 -1.1260894 -63.35772 -380.23097 0 1112300 -380.23102 -380.23102 0.90668338 -1.439732 5.6576798 -1.4978977 -380.23102 0 1112400 -380.23102 -380.23102 0.57432116 1.4967303 -0.51659177 0.74282498 -380.23102 0 1112500 -380.23102 -380.23102 0.68475997 0.69717889 0.6647283 0.6923727 -380.23102 0 1112600 -380.23102 -380.23102 0.34325363 0.30030459 0.85130683 -0.12185053 -380.23102 0 1112700 -380.23102 -380.23102 0.059913248 0.098223805 0.13907038 -0.057554438 -380.23102 0 1112800 -380.23102 -380.23102 0.072605207 -0.022461155 0.10842035 0.13185643 -380.23102 0 1112900 -380.23102 -380.23102 -0.0014078672 0.00027317471 -0.00084854486 -0.0036482314 -380.23102 0 1112914 -380.23102 -380.23102 -0.0033795621 -0.00066044777 -0.0067355773 -0.0027426613 -380.23102 0 Loop time of 1.83923 on 1 procs for 765 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 = -380.230371562 -380.231023693 -380.231023693 Force two-norm initial, final = 0.436952 8.50822e-06 Force max component initial, final = 0.335837 5.88325e-06 Final line search alpha, max atom move = 1 5.88325e-06 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5396 | 1.5396 | 1.5396 | 0.0 | 83.71 Neigh | 0.098303 | 0.098303 | 0.098303 | 0.0 | 5.34 Comm | 0.067742 | 0.067742 | 0.067742 | 0.0 | 3.68 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00094461 | 0.00094461 | 0.00094461 | 0.0 | 0.05 Other | | 0.1325 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 1112914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112914 -380.28539 -380.28539 -187.98308 184.14514 -215.18163 -532.91276 -380.28539 0 1113000 -380.28658 -380.28658 -22.09179 -45.873337 -11.957173 -8.4448588 -380.28658 0 1113100 -380.28662 -380.28662 0.022595175 -2.6232294 -1.2275959 3.9186108 -380.28662 0 1113200 -380.28662 -380.28662 -0.29019585 0.14280124 -0.045921685 -0.96746712 -380.28662 0 1113300 -380.28662 -380.28662 -0.49684147 0.61148233 -0.31736542 -1.7846413 -380.28662 0 1113400 -380.28662 -380.28662 -0.036092584 -0.090331792 0.030429675 -0.048375636 -380.28662 0 1113500 -380.28662 -380.28662 -0.057829454 -0.070854695 -0.082393294 -0.020240372 -380.28662 0 1113600 -380.28662 -380.28662 -0.036203769 -0.027949771 -0.066874702 -0.013786832 -380.28662 0 1113700 -380.28662 -380.28662 4.2335404e-05 0.00038597414 -0.00017896104 -8.0006885e-05 -380.28662 0 1113800 -380.28662 -380.28662 -1.39973e-05 -3.1706609e-06 -1.5609179e-05 -2.3212061e-05 -380.28662 0 1113900 -380.28662 -380.28662 -8.8730608e-07 -3.8406301e-06 2.7404487e-06 -1.5617369e-06 -380.28662 0 1113964 -380.28662 -380.28662 -1.1716398e-08 -1.0853845e-08 -5.3711343e-09 -1.8924217e-08 -380.28662 0 Loop time of 2.32394 on 1 procs for 1050 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 = -380.28538506 -380.286617294 -380.286617294 Force two-norm initial, final = 0.538663 2.96499e-11 Force max component initial, final = 0.465451 1.65302e-11 Final line search alpha, max atom move = 1 1.65302e-11 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9829 | 1.9829 | 1.9829 | 0.0 | 85.32 Neigh | 0.11684 | 0.11684 | 0.11684 | 0.0 | 5.03 Comm | 0.051339 | 0.051339 | 0.051339 | 0.0 | 2.21 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0011721 | 0.0011721 | 0.0011721 | 0.0 | 0.05 Other | | 0.1715 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 140 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113964 -380.35289 -380.35289 -221.39989 166.50667 -258.72943 -571.97692 -380.35289 0 1114000 -380.35414 -380.35414 -5.3379294 -8.676002 -8.0063779 0.66859179 -380.35414 0 1114100 -380.35424 -380.35424 4.8447682 8.5080379 3.2653278 2.7609389 -380.35424 0 1114200 -380.35424 -380.35424 -1.7507188 -2.5030585 -2.5425769 -0.20652107 -380.35424 0 1114300 -380.35424 -380.35424 0.053268914 0.027653362 0.12925939 0.0028939881 -380.35424 0 1114400 -380.35424 -380.35424 0.011078853 0.0032694954 -0.010184882 0.040151946 -380.35424 0 1114500 -380.35424 -380.35424 -0.0010923187 -0.0030898907 0.0036006341 -0.0037876995 -380.35424 0 1114600 -380.35424 -380.35424 0.00052867038 0.00026413731 0.00035691257 0.00096496126 -380.35424 0 1114700 -380.35424 -380.35424 -1.9520005e-05 -2.4341041e-05 -1.5798784e-05 -1.842019e-05 -380.35424 0 1114800 -380.35424 -380.35424 1.355088e-08 4.2485419e-08 -2.7756157e-08 2.592338e-08 -380.35424 0 1114824 -380.35424 -380.35424 -6.0998953e-10 -3.4491918e-09 9.1187135e-10 7.0735183e-10 -380.35424 0 Loop time of 2.47259 on 1 procs for 860 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 = -380.352890719 -380.354238725 -380.354238725 Force two-norm initial, final = 0.579403 3.84007e-12 Force max component initial, final = 0.499484 3.01098e-12 Final line search alpha, max atom move = 1 3.01098e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1261 | 2.1261 | 2.1261 | 0.0 | 85.99 Neigh | 0.10673 | 0.10673 | 0.10673 | 0.0 | 4.32 Comm | 0.053891 | 0.053891 | 0.053891 | 0.0 | 2.18 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0010645 | 0.0010645 | 0.0010645 | 0.0 | 0.04 Other | | 0.1846 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1114824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114824 -380.42315 -380.42315 -181.3975 215.72075 -298.40607 -461.50717 -380.42315 0 1114900 -380.42396 -380.42396 -0.56566773 0.95775882 -4.0123856 1.3576236 -380.42396 0 1115000 -380.42397 -380.42397 1.5336179 0.73095278 1.3745366 2.4953644 -380.42397 0 1115100 -380.42397 -380.42397 -0.046068855 -0.36543589 0.12534522 0.10188411 -380.42397 0 1115200 -380.42397 -380.42397 0.15369583 0.069021231 0.22306058 0.16900568 -380.42397 0 1115300 -380.42397 -380.42397 0.0051001167 0.0098794184 -0.018632574 0.024053506 -380.42397 0 1115370 -380.42397 -380.42397 0.0045528031 -0.016757453 0.012642864 0.017772999 -380.42397 0 Loop time of 1.41511 on 1 procs for 546 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 = -380.423152169 -380.423969808 -380.423969808 Force two-norm initial, final = 0.523649 4.17916e-05 Force max component initial, final = 0.402941 1.55186e-05 Final line search alpha, max atom move = 1 1.55186e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.203 | 1.203 | 1.203 | 0.0 | 85.01 Neigh | 0.072474 | 0.072474 | 0.072474 | 0.0 | 5.12 Comm | 0.041486 | 0.041486 | 0.041486 | 0.0 | 2.93 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.04 Other | | 0.09739 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 1115370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115370 -380.48431 -380.48431 -80.955991 324.69983 -316.61605 -250.95175 -380.48431 0 1115400 -380.48456 -380.48456 -38.195258 -28.578498 -50.404226 -35.60305 -380.48456 0 1115500 -380.48458 -380.48458 5.6737984 4.182383 6.4415166 6.3974956 -380.48458 0 1115600 -380.48458 -380.48458 2.199877 2.5217411 2.8278412 1.2500487 -380.48458 0 1115700 -380.48458 -380.48458 -0.98182234 -0.15164888 -0.76820728 -2.0256109 -380.48458 0 1115800 -380.48458 -380.48458 -0.02181139 -0.029459343 -0.02097666 -0.014998168 -380.48458 0 1115900 -380.48458 -380.48458 -0.026583826 -0.0090223145 -0.036004933 -0.03472423 -380.48458 0 1116000 -380.48458 -380.48458 -0.00012155271 -0.00055190243 0.00017717163 1.0072673e-05 -380.48458 0 1116100 -380.48458 -380.48458 -3.9535661e-06 -0.00012136411 -2.2986139e-05 0.00013248955 -380.48458 0 1116200 -380.48458 -380.48458 1.2547685e-08 8.4096264e-09 3.5982243e-08 -6.7488152e-09 -380.48458 0 1116295 -380.48458 -380.48458 -2.7770299e-10 -4.4533777e-09 -3.1259647e-09 6.7462334e-09 -380.48458 0 Loop time of 1.79054 on 1 procs for 925 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 = -380.48431355 -380.484580454 -380.484580454 Force two-norm initial, final = 0.454613 1.01747e-11 Force max component initial, final = 0.283455 5.88963e-12 Final line search alpha, max atom move = 1 5.88963e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5907 | 1.5907 | 1.5907 | 0.0 | 88.84 Neigh | 0.03937 | 0.03937 | 0.03937 | 0.0 | 2.20 Comm | 0.039526 | 0.039526 | 0.039526 | 0.0 | 2.21 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.0010197 | 0.0010197 | 0.0010197 | 0.0 | 0.06 Other | | 0.1198 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1116295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116295 -380.5268 -380.5268 44.476013 483.81831 -297.98872 -52.401554 -380.5268 0 1116300 -380.52691 -380.52691 1.9335058 27.923347 -47.393799 25.270969 -380.52691 0 1116400 -380.52692 -380.52692 -0.30016296 1.5209424 -0.54406869 -1.8773626 -380.52692 0 1116500 -380.52693 -380.52693 -0.89693985 -0.22750568 -0.23559546 -2.2277184 -380.52693 0 1116600 -380.52693 -380.52693 -0.10001944 -0.072784669 -0.13162903 -0.095644621 -380.52693 0 1116700 -380.52693 -380.52693 -0.00070156399 -0.00073575854 -0.00064987967 -0.00071905376 -380.52693 0 1116793 -380.52693 -380.52693 4.8417407e-08 1.7500619e-07 -5.5239731e-08 2.5485758e-08 -380.52693 0 Loop time of 0.971945 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 = -380.526795923 -380.526925138 -380.526925138 Force two-norm initial, final = 0.498307 1.62618e-10 Force max component initial, final = 0.422337 1.52719e-10 Final line search alpha, max atom move = 1 1.52719e-10 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86039 | 0.86039 | 0.86039 | 0.0 | 88.52 Neigh | 0.018427 | 0.018427 | 0.018427 | 0.0 | 1.90 Comm | 0.022533 | 0.022533 | 0.022533 | 0.0 | 2.32 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.06 Other | | 0.06989 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1116793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116793 -380.54619 -380.54619 145.48812 591.74481 -269.54992 114.26948 -380.54619 0 1116800 -380.54637 -380.54637 3.4055677 -2.3164613 18.213127 -5.6799625 -380.54637 0 1116900 -380.54639 -380.54639 -0.31569748 -4.884908 0.084581864 3.8532337 -380.54639 0 1117000 -380.54639 -380.54639 -1.4494542 -3.7145992 -0.67639861 0.04263531 -380.54639 0 1117100 -380.54639 -380.54639 -0.30608824 -1.4237595 0.64755183 -0.14205699 -380.54639 0 1117200 -380.5464 -380.5464 0.0076020897 0.031034115 0.029130916 -0.037358761 -380.5464 0 1117300 -380.5464 -380.5464 -0.00025944764 -0.001279452 -0.00087272389 0.0013738329 -380.5464 0 1117400 -380.5464 -380.5464 3.7041754e-05 -8.7323383e-06 -3.6310297e-05 0.0001561679 -380.5464 0 1117500 -380.5464 -380.5464 7.5657547e-07 -6.3583541e-07 1.6275066e-06 1.2780552e-06 -380.5464 0 1117600 -380.5464 -380.5464 6.5963001e-10 -8.4544623e-09 1.1362867e-08 -9.2951484e-10 -380.5464 0 1117657 -380.5464 -380.5464 -6.5261486e-10 -1.0566089e-08 3.6669936e-09 4.9412507e-09 -380.5464 0 Loop time of 1.6008 on 1 procs for 864 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.546185525 -380.54639513 -380.54639513 Force two-norm initial, final = 0.577213 1.10431e-11 Force max component initial, final = 0.516562 9.22115e-12 Final line search alpha, max atom move = 1 9.22115e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4327 | 1.4327 | 1.4327 | 0.0 | 89.50 Neigh | 0.015817 | 0.015817 | 0.015817 | 0.0 | 0.99 Comm | 0.03684 | 0.03684 | 0.03684 | 0.0 | 2.30 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.06 Other | | 0.1143 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 Neighbor list builds = 23 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 : 1117657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117657 -380.54141 -380.54141 187.73359 587.56531 -266.73728 242.37272 -380.54141 0 1117700 -380.54174 -380.54174 -5.1006657 -22.810947 -12.170679 19.679629 -380.54174 0 1117800 -380.54177 -380.54177 4.2516051 15.72874 -4.3286005 1.3546763 -380.54177 0 1117900 -380.54177 -380.54177 -0.34100943 -0.70241804 -0.29033058 -0.03027967 -380.54177 0 1118000 -380.54177 -380.54177 -0.20488078 0.023734922 -0.31379084 -0.32458642 -380.54177 0 1118100 -380.54177 -380.54177 -0.026591261 0.26522913 0.025937853 -0.37094076 -380.54177 0 1118200 -380.54177 -380.54177 0.026030481 0.024220751 0.044048027 0.0098226634 -380.54177 0 1118300 -380.54177 -380.54177 0.0016556005 -0.0015548101 0.0020663591 0.0044552524 -380.54177 0 1118400 -380.54177 -380.54177 -6.7240765e-05 -0.00026343975 0.00051371809 -0.00045200063 -380.54177 0 1118500 -380.54177 -380.54177 -4.6752833e-09 -4.0215354e-09 1.5204848e-09 -1.1524799e-08 -380.54177 0 1118562 -380.54177 -380.54177 -5.4210283e-09 -9.766929e-09 -3.5897236e-09 -2.9064324e-09 -380.54177 0 Loop time of 2.53762 on 1 procs for 905 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 = -380.541413608 -380.541770314 -380.541770314 Force two-norm initial, final = 0.603724 1.02599e-11 Force max component initial, final = 0.512966 8.52511e-12 Final line search alpha, max atom move = 1 8.52511e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2634 | 2.2634 | 2.2634 | 0.0 | 89.20 Neigh | 0.062312 | 0.062312 | 0.062312 | 0.0 | 2.46 Comm | 0.040976 | 0.040976 | 0.040976 | 0.0 | 1.61 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.01 Modify | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.04 Other | | 0.1696 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1118562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118562 -380.51233 -380.51233 153.98392 451.63362 -306.90079 317.21894 -380.51233 0 1118600 -380.51276 -380.51276 -7.5336587 2.9482875 -5.6209125 -19.928351 -380.51276 0 1118700 -380.51279 -380.51279 -2.124697 -2.8813557 -0.41807518 -3.0746601 -380.51279 0 1118800 -380.51279 -380.51279 -0.0031719376 -0.0039399819 0.0043603346 -0.0099361653 -380.51279 0 1118900 -380.51279 -380.51279 -0.00076137841 -0.00046209315 -0.00094169561 -0.00088034646 -380.51279 0 1118974 -380.51279 -380.51279 -6.1318766e-08 8.2124353e-07 -8.6190291e-07 -1.4329692e-07 -380.51279 0 Loop time of 0.689532 on 1 procs for 412 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.512330624 -380.512788014 -380.512788014 Force two-norm initial, final = 0.554246 2.40098e-09 Force max component initial, final = 0.394348 7.52894e-10 Final line search alpha, max atom move = 1 7.52894e-10 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60812 | 0.60812 | 0.60812 | 0.0 | 88.19 Neigh | 0.019125 | 0.019125 | 0.019125 | 0.0 | 2.77 Comm | 0.016021 | 0.016021 | 0.016021 | 0.0 | 2.32 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.05 Other | | 0.04581 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 1118974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118974 -380.45879 -380.45879 100.80238 263.68341 -327.27371 365.99743 -380.45879 0 1119000 -380.45924 -380.45924 -68.314964 -75.092948 -111.45359 -18.39835 -380.45924 0 1119100 -380.45932 -380.45932 0.30304226 -0.034156472 1.6403155 -0.69703221 -380.45932 0 1119200 -380.45932 -380.45932 0.35471973 0.25386511 0.26032798 0.54996609 -380.45932 0 1119300 -380.45932 -380.45932 -0.0072581848 1.5708437e-05 -0.0026337735 -0.019156489 -380.45932 0 1119400 -380.45932 -380.45932 0.00076069276 0.0010466258 0.00051205844 0.00072339398 -380.45932 0 1119500 -380.45932 -380.45932 -3.1456968e-06 8.7976209e-06 2.889372e-06 -2.1124083e-05 -380.45932 0 1119600 -380.45932 -380.45932 -4.5027e-08 -3.142535e-08 -6.516437e-08 -3.8491279e-08 -380.45932 0 1119700 -380.45932 -380.45932 3.8439861e-08 8.5717815e-08 1.6681377e-08 1.2920393e-08 -380.45932 0 1119739 -380.45932 -380.45932 -3.5556653e-09 -5.5861849e-09 1.3601984e-09 -6.4410094e-09 -380.45932 0 Loop time of 1.32973 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 = -380.458786918 -380.459321307 -380.459321307 Force two-norm initial, final = 0.490673 8.24711e-12 Force max component initial, final = 0.319615 5.62414e-12 Final line search alpha, max atom move = 1 5.62414e-12 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.168 | 1.168 | 1.168 | 0.0 | 87.84 Neigh | 0.040228 | 0.040228 | 0.040228 | 0.0 | 3.03 Comm | 0.031009 | 0.031009 | 0.031009 | 0.0 | 2.33 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.06 Other | | 0.08945 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 1119739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119739 -380.38207 -380.38207 73.215968 103.14817 -292.50719 409.00692 -380.38207 0 1119800 -380.38268 -380.38268 -29.57581 -37.067686 -20.963889 -30.695854 -380.38268 0 1119900 -380.3827 -380.3827 1.0981739 0.82431625 -1.2402006 3.7104061 -380.3827 0 1120000 -380.3827 -380.3827 0.91138795 0.050005699 1.4300004 1.2541577 -380.3827 0 1120100 -380.3827 -380.3827 0.021955305 0.024276989 0.020165285 0.02142364 -380.3827 0 1120200 -380.3827 -380.3827 7.2796426e-05 3.4425155e-05 3.8561829e-06 0.00018010794 -380.3827 0 1120300 -380.3827 -380.3827 -1.3408957e-07 -1.7288511e-07 -3.96235e-08 -1.8976009e-07 -380.3827 0 1120400 -380.3827 -380.3827 -5.3231004e-09 -1.3251503e-09 -1.1430234e-08 -3.2139173e-09 -380.3827 0 1120419 -380.3827 -380.3827 8.4296798e-10 4.7179693e-09 -3.7796332e-09 1.5905678e-09 -380.3827 0 Loop time of 1.21006 on 1 procs for 680 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 = -380.382074974 -380.382704459 -380.382704459 Force two-norm initial, final = 0.454014 8.38074e-12 Force max component initial, final = 0.357208 4.12056e-12 Final line search alpha, max atom move = 1 4.12056e-12 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0358 | 1.0358 | 1.0358 | 0.0 | 85.60 Neigh | 0.06127 | 0.06127 | 0.06127 | 0.0 | 5.06 Comm | 0.029626 | 0.029626 | 0.029626 | 0.0 | 2.45 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.06 Other | | 0.08246 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1120419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120419 -380.28488 -380.28488 48.900639 -50.806352 -234.64449 432.15276 -380.28488 0 1120500 -380.28559 -380.28559 3.8956803 2.941216 11.564279 -2.8184542 -380.28559 0 1120600 -380.2856 -380.2856 -0.084532416 0.047448356 -0.1955408 -0.10550481 -380.2856 0 1120700 -380.2856 -380.2856 -0.0098092519 -0.003895956 -0.019000078 -0.006531722 -380.2856 0 1120800 -380.2856 -380.2856 -0.00014783835 8.6590943e-05 -0.00039874675 -0.00013135925 -380.2856 0 1120900 -380.2856 -380.2856 4.0908535e-09 2.1848536e-08 -2.8115792e-08 1.8539817e-08 -380.2856 0 1120982 -380.2856 -380.2856 6.7170389e-09 4.4012353e-08 -8.6815311e-09 -1.5179705e-08 -380.2856 0 Loop time of 0.987201 on 1 procs for 563 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.284882134 -380.285599314 -380.285599314 Force two-norm initial, final = 0.439416 4.24747e-11 Force max component initial, final = 0.377452 3.84457e-11 Final line search alpha, max atom move = 1 3.84457e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84733 | 0.84733 | 0.84733 | 0.0 | 85.83 Neigh | 0.050774 | 0.050774 | 0.050774 | 0.0 | 5.14 Comm | 0.0239 | 0.0239 | 0.0239 | 0.0 | 2.42 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.06 Other | | 0.06453 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 74 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120982 -380.17032 -380.17032 27.078555 -192.66826 -178.63809 452.54202 -380.17032 0 1121000 -380.17111 -380.17111 -75.330919 -86.460344 -40.515773 -99.016639 -380.17111 0 1121100 -380.17122 -380.17122 -7.1532635 -6.7390463 -5.5498758 -9.1708684 -380.17122 0 1121200 -380.17123 -380.17123 -0.30603889 -0.61652161 -0.27188385 -0.029711219 -380.17123 0 1121300 -380.17123 -380.17123 0.057380192 0.028623192 0.14400537 -0.00048799001 -380.17123 0 1121336 -380.17123 -380.17123 1.4508871e-05 0.00012093716 -9.2888642e-05 1.5478099e-05 -380.17123 0 Loop time of 0.650059 on 1 procs for 354 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 = -380.170321781 -380.171228141 -380.171228141 Force two-norm initial, final = 0.467216 6.51811e-06 Force max component initial, final = 0.395285 1.81033e-06 Final line search alpha, max atom move = 1 1.81033e-06 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54582 | 0.54582 | 0.54582 | 0.0 | 83.96 Neigh | 0.045575 | 0.045575 | 0.045575 | 0.0 | 7.01 Comm | 0.016011 | 0.016011 | 0.016011 | 0.0 | 2.46 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.06 Other | | 0.0422 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 1121336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121336 -380.04181 -380.04181 0.73481494 -340.72335 -143.73794 486.66574 -380.04181 0 1121400 -380.04311 -380.04311 2.7243487 8.8477963 -9.327463 8.6527128 -380.04311 0 1121500 -380.04315 -380.04315 -0.14369347 -1.8533599 2.3716272 -0.94934778 -380.04315 0 1121600 -380.04315 -380.04315 2.5551695 0.84573358 2.6141998 4.2055752 -380.04315 0 1121700 -380.04315 -380.04315 -2.1648252 -2.0140341 -2.403851 -2.0765905 -380.04315 0 1121800 -380.04315 -380.04315 0.0020824094 0.0034220217 0.0026816551 0.0001435514 -380.04315 0 1121900 -380.04315 -380.04315 -0.0017300021 -0.0027202603 -0.0044525535 0.0019828075 -380.04315 0 1121978 -380.04315 -380.04315 -0.00034207949 -0.00064788556 -0.00015635037 -0.00022200254 -380.04315 0 Loop time of 1.16888 on 1 procs for 642 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.041814605 -380.043152628 -380.043152628 Force two-norm initial, final = 0.547446 6.18636e-07 Force max component initial, final = 0.425112 5.66106e-07 Final line search alpha, max atom move = 1 5.66106e-07 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0116 | 1.0116 | 1.0116 | 0.0 | 86.55 Neigh | 0.049611 | 0.049611 | 0.049611 | 0.0 | 4.24 Comm | 0.027956 | 0.027956 | 0.027956 | 0.0 | 2.39 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.06 Other | | 0.07888 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1121978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121978 -379.90351 -379.90351 -16.087597 -454.34264 -114.27595 520.3558 -379.90351 0 1122000 -379.90532 -379.90532 -50.197323 -66.25591 -34.097112 -50.238948 -379.90532 0 1122100 -379.90544 -379.90544 -16.383425 -16.076641 -16.097389 -16.976246 -379.90544 0 1122200 -379.90545 -379.90545 0.034475975 -1.6319625 -1.5125551 3.2479455 -379.90545 0 1122300 -379.90545 -379.90545 0.049398926 0.74561891 0.028091157 -0.62551328 -379.90545 0 1122400 -379.90545 -379.90545 0.0049202984 0.045020363 -0.045770941 0.015511473 -379.90545 0 1122500 -379.90545 -379.90545 0.0013485304 0.0011139444 0.00058691349 0.0023447332 -379.90545 0 1122600 -379.90545 -379.90545 -3.4394665e-05 -0.00016199139 0.00011332928 -5.4521883e-05 -379.90545 0 1122668 -379.90545 -379.90545 4.2225569e-05 4.5595541e-05 6.4777726e-05 1.6303439e-05 -379.90545 0 Loop time of 1.24253 on 1 procs for 690 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 = -379.903511048 -379.90544847 -379.90544847 Force two-norm initial, final = 0.629009 7.63965e-08 Force max component initial, final = 0.454563 5.65878e-08 Final line search alpha, max atom move = 1 5.65878e-08 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0792 | 1.0792 | 1.0792 | 0.0 | 86.85 Neigh | 0.051343 | 0.051343 | 0.051343 | 0.0 | 4.13 Comm | 0.029367 | 0.029367 | 0.029367 | 0.0 | 2.36 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.02 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.06 Other | | 0.08168 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 1122668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122668 -379.9553 -379.9553 5.790769 -10.668198 199.09188 -171.05137 -379.9553 0 1122700 -379.95549 -379.95549 -3.8553605 -3.117618 -1.8365873 -6.6118761 -379.95549 0 1122800 -379.9555 -379.9555 -0.15954479 -0.084957748 -0.34492652 -0.048750086 -379.9555 0 1122900 -379.9555 -379.9555 0.020288652 0.0092705886 -0.061468881 0.11306425 -379.9555 0 1123000 -379.9555 -379.9555 -0.012511074 -0.017653454 0.044929869 -0.064809637 -379.9555 0 1123100 -379.9555 -379.9555 -0.00023430827 -0.00011531923 -0.0016471217 0.0010595161 -379.9555 0 1123200 -379.9555 -379.9555 -1.4404673e-05 1.7047211e-05 5.7520279e-05 -0.00011778151 -379.9555 0 1123300 -379.9555 -379.9555 -3.3359118e-05 -7.733433e-05 1.1472612e-05 -3.4215635e-05 -379.9555 0 1123391 -379.9555 -379.9555 5.1488449e-09 9.6031243e-07 -6.0250567e-07 -3.4236022e-07 -379.9555 0 Loop time of 1.32592 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 = -379.955299929 -379.955498647 -379.955498647 Force two-norm initial, final = 0.234168 1.09493e-09 Force max component initial, final = 0.17393 8.3895e-10 Final line search alpha, max atom move = 1 8.3895e-10 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1734 | 1.1734 | 1.1734 | 0.0 | 88.50 Neigh | 0.019691 | 0.019691 | 0.019691 | 0.0 | 1.49 Comm | 0.028356 | 0.028356 | 0.028356 | 0.0 | 2.14 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.05 Other | | 0.1036 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 1123391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123391 -379.82022 -379.82022 16.852475 -440.12475 -23.225742 513.90792 -379.82022 0 1123400 -379.82186 -379.82186 -137.19987 -111.73753 151.45917 -451.32127 -379.82186 0 1123500 -379.82227 -379.82227 1.2154974 4.3591483 -0.4337302 -0.2789258 -379.82227 0 1123600 -379.82228 -379.82228 1.2736194 2.9654065 1.1706616 -0.31520977 -379.82228 0 1123700 -379.82228 -379.82228 0.29225138 0.84837586 0.014152258 0.014226019 -379.82228 0 1123800 -379.82228 -379.82228 0.0085556691 0.0039424078 -0.0021282594 0.023852859 -379.82228 0 1123900 -379.82228 -379.82228 0.014364349 0.03431734 0.010402525 -0.0016268188 -379.82228 0 1124000 -379.82228 -379.82228 0.00019292269 0.00010665397 0.0014087063 -0.00093659223 -379.82228 0 1124100 -379.82228 -379.82228 6.8156883e-07 -4.135356e-05 0.00011607881 -7.2680543e-05 -379.82228 0 1124200 -379.82228 -379.82228 -1.6386947e-10 2.6855289e-09 6.4290537e-10 -3.8200427e-09 -379.82228 0 1124211 -379.82228 -379.82228 8.9532812e-10 3.727209e-09 4.7839361e-10 -1.5196182e-09 -379.82228 0 Loop time of 1.43146 on 1 procs for 820 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.820219199 -379.822276733 -379.822276733 Force two-norm initial, final = 0.61101 5.14982e-12 Force max component initial, final = 0.448951 3.2574e-12 Final line search alpha, max atom move = 1 3.2574e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2611 | 1.2611 | 1.2611 | 0.0 | 88.10 Neigh | 0.038961 | 0.038961 | 0.038961 | 0.0 | 2.72 Comm | 0.033183 | 0.033183 | 0.033183 | 0.0 | 2.32 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.06 Other | | 0.0972 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 1124211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124211 -379.68808 -379.68808 88.640056 -336.03657 48.212267 553.74447 -379.68808 0 1124300 -379.69067 -379.69067 -1.7446309 -0.39812785 -16.289078 11.453313 -379.69067 0 1124400 -379.69069 -379.69069 -0.11176731 0.73879958 0.4249953 -1.4990968 -379.69069 0 1124500 -379.69069 -379.69069 0.011512183 -0.02186291 0.086659711 -0.030260253 -379.69069 0 1124600 -379.69069 -379.69069 0.013045447 0.019902453 0.068588638 -0.04935475 -379.69069 0 1124700 -379.69069 -379.69069 4.7488121e-06 -1.8193798e-05 -5.0797291e-05 8.3237526e-05 -379.69069 0 1124800 -379.69069 -379.69069 -2.0201463e-05 -1.9290096e-05 -1.7507315e-05 -2.3806977e-05 -379.69069 0 1124900 -379.69069 -379.69069 1.067086e-08 2.0783671e-07 -1.2182692e-07 -5.3997207e-08 -379.69069 0 1124956 -379.69069 -379.69069 3.3413549e-09 2.5557821e-08 -2.1868154e-08 6.3343971e-09 -379.69069 0 Loop time of 1.32893 on 1 procs for 745 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.688075112 -379.690686944 -379.690686944 Force two-norm initial, final = 0.59241 3.4157e-11 Force max component initial, final = 0.483796 2.23389e-11 Final line search alpha, max atom move = 1 2.23389e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1464 | 1.1464 | 1.1464 | 0.0 | 86.26 Neigh | 0.061582 | 0.061582 | 0.061582 | 0.0 | 4.63 Comm | 0.031811 | 0.031811 | 0.031811 | 0.0 | 2.39 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.06 Other | | 0.08823 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 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 : 1124956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124956 -379.56727 -379.56727 168.84487 -194.3469 117.07296 583.80856 -379.56727 0 1125000 -379.57017 -379.57017 -110.88547 -158.74873 -106.87322 -67.034462 -379.57017 0 1125100 -379.57025 -379.57025 0.36468694 -6.1346162 1.4402438 5.7884333 -379.57025 0 1125200 -379.57025 -379.57025 -0.41163578 -0.24385044 -0.61155564 -0.37950125 -379.57025 0 1125300 -379.57025 -379.57025 -0.0052027484 0.00040201897 -0.0036176456 -0.012392619 -379.57025 0 1125400 -379.57025 -379.57025 -0.00061957464 -0.00052461849 -0.0003341861 -0.00099991934 -379.57025 0 1125500 -379.57025 -379.57025 -8.6801259e-07 -6.3561902e-06 -9.4096719e-06 1.3161824e-05 -379.57025 0 1125538 -379.57025 -379.57025 -2.1127094e-07 4.8790647e-07 4.49391e-07 -1.5711103e-06 -379.57025 0 Loop time of 1.02051 on 1 procs for 582 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.567269247 -379.570246474 -379.570246474 Force two-norm initial, final = 0.574428 1.49855e-09 Force max component initial, final = 0.510154 1.37283e-09 Final line search alpha, max atom move = 1 1.37283e-09 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88452 | 0.88452 | 0.88452 | 0.0 | 86.67 Neigh | 0.04271 | 0.04271 | 0.04271 | 0.0 | 4.19 Comm | 0.024496 | 0.024496 | 0.024496 | 0.0 | 2.40 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.06 Other | | 0.06806 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35871 ave 35871 max 35871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35871 Ave neighs/atom = 309.233 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 : 1125538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125538 -379.46624 -379.46624 220.93744 -97.65048 168.98349 591.47931 -379.46624 0 1125600 -379.46911 -379.46911 -39.283765 -9.9241109 -40.523988 -67.403196 -379.46911 0 1125700 -379.46919 -379.46919 -1.5095472 -2.0054916 -1.8931836 -0.62996637 -379.46919 0 1125800 -379.46919 -379.46919 -0.017757539 -0.08474203 0.096418065 -0.064948651 -379.46919 0 1125900 -379.46919 -379.46919 -0.080848435 0.032009516 -0.23140343 -0.043151392 -379.46919 0 1126000 -379.46919 -379.46919 -0.0013279683 -0.003670023 0.0006685855 -0.0009824673 -379.46919 0 1126100 -379.46919 -379.46919 -0.0035159637 -0.0034947175 -0.0053712439 -0.0016819296 -379.46919 0 1126200 -379.46919 -379.46919 0.00037366853 5.6902346e-05 0.00044655156 0.00061755168 -379.46919 0 1126300 -379.46919 -379.46919 -6.74507e-06 -2.4038302e-06 -9.8085639e-06 -8.0228158e-06 -379.46919 0 1126400 -379.46919 -379.46919 4.2742807e-09 1.2678427e-08 1.9652334e-08 -1.9507919e-08 -379.46919 0 1126463 -379.46919 -379.46919 1.6617395e-08 2.2081045e-08 2.1981103e-08 5.7900359e-09 -379.46919 0 Loop time of 1.63631 on 1 procs for 925 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.466242747 -379.469188 -379.469188 Force two-norm initial, final = 0.568105 2.82089e-11 Force max component initial, final = 0.517003 1.93097e-11 Final line search alpha, max atom move = 1 1.93097e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4285 | 1.4285 | 1.4285 | 0.0 | 87.30 Neigh | 0.058777 | 0.058777 | 0.058777 | 0.0 | 3.59 Comm | 0.038289 | 0.038289 | 0.038289 | 0.0 | 2.34 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.06 Other | | 0.1096 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35887 ave 35887 max 35887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35887 Ave neighs/atom = 309.371 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 : 1126463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126463 -379.38919 -379.38919 185.81786 -171.97813 192.46601 536.96569 -379.38919 0 1126500 -379.39119 -379.39119 5.3116867 50.155649 -94.09345 59.872862 -379.39119 0 1126600 -379.39139 -379.39139 0.65063573 2.3943224 0.39023479 -0.83265002 -379.39139 0 1126700 -379.39139 -379.39139 -0.35239947 -0.90379332 -1.2151902 1.0617851 -379.39139 0 1126800 -379.39139 -379.39139 -0.39287107 -1.0525735 -0.053064915 -0.072974785 -379.39139 0 1126900 -379.39139 -379.39139 -0.013895375 0.010628568 -0.042312249 -0.010002443 -379.39139 0 1127000 -379.39139 -379.39139 -0.0046020194 0.0079415554 -0.0072986825 -0.014448931 -379.39139 0 1127100 -379.39139 -379.39139 -0.00012193191 -8.6869847e-05 -2.9473233e-05 -0.00024945264 -379.39139 0 1127200 -379.39139 -379.39139 -1.7207611e-07 1.3067757e-06 2.484596e-06 -4.3076e-06 -379.39139 0 1127300 -379.39139 -379.39139 6.6970859e-08 5.2574962e-09 1.2899384e-07 6.666124e-08 -379.39139 0 1127329 -379.39139 -379.39139 2.1223607e-09 -2.3884565e-09 5.2774473e-10 8.2277939e-09 -379.39139 0 Loop time of 1.5351 on 1 procs for 866 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 = -379.389190103 -379.39138973 -379.39138973 Force two-norm initial, final = 0.536445 7.79972e-12 Force max component initial, final = 0.469522 7.19418e-12 Final line search alpha, max atom move = 1 7.19418e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3461 | 1.3461 | 1.3461 | 0.0 | 87.69 Neigh | 0.050147 | 0.050147 | 0.050147 | 0.0 | 3.27 Comm | 0.035932 | 0.035932 | 0.035932 | 0.0 | 2.34 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.06 Other | | 0.1018 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 67 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127329 -379.33445 -379.33445 96.340972 -316.05705 176.04988 429.03009 -379.33445 0 1127400 -379.33565 -379.33565 -56.093626 -63.466075 -37.623352 -67.19145 -379.33565 0 1127500 -379.33567 -379.33567 0.18847726 4.5965018 -1.2287481 -2.8023219 -379.33567 0 1127600 -379.33567 -379.33567 0.07794335 -0.034735985 0.16619442 0.10237162 -379.33567 0 1127700 -379.33567 -379.33567 0.011566919 0.006548516 0.0094388292 0.018713413 -379.33567 0 1127770 -379.33567 -379.33567 0.00048411552 0.00018864418 0.00028139403 0.00098230834 -379.33567 0 Loop time of 0.893377 on 1 procs for 441 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 = -379.334453465 -379.335670718 -379.335670718 Force two-norm initial, final = 0.497728 9.3634e-07 Force max component initial, final = 0.375269 8.59138e-07 Final line search alpha, max atom move = 1 8.59138e-07 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76228 | 0.76228 | 0.76228 | 0.0 | 85.33 Neigh | 0.056161 | 0.056161 | 0.056161 | 0.0 | 6.29 Comm | 0.020415 | 0.020415 | 0.020415 | 0.0 | 2.29 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.06 Other | | 0.05393 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 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 : 1127770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127770 -379.30179 -379.30179 73.100569 -229.55887 114.86928 333.99129 -379.30179 0 1127800 -379.30233 -379.30233 0.22936176 -1.9633585 15.510103 -12.858659 -379.30233 0 1127900 -379.3024 -379.3024 4.5927924 5.6102676 5.5180887 2.6500209 -379.3024 0 1128000 -379.3024 -379.3024 0.14758106 0.028179069 0.63638228 -0.22181816 -379.3024 0 1128100 -379.3024 -379.3024 0.025119948 0.030175851 0.10513455 -0.059950562 -379.3024 0 1128200 -379.3024 -379.3024 0.0034752624 -0.027297166 -0.00028886366 0.038011817 -379.3024 0 1128219 -379.3024 -379.3024 -0.0004819979 -0.0010976798 -0.00047926135 0.00013094747 -379.3024 0 Loop time of 0.884443 on 1 procs for 449 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 = -379.301786856 -379.302401577 -379.302401577 Force two-norm initial, final = 0.37192 1.48998e-06 Force max component initial, final = 0.292208 9.60695e-07 Final line search alpha, max atom move = 1 9.60695e-07 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77221 | 0.77221 | 0.77221 | 0.0 | 87.31 Neigh | 0.038917 | 0.038917 | 0.038917 | 0.0 | 4.40 Comm | 0.01945 | 0.01945 | 0.01945 | 0.0 | 2.20 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.06 Other | | 0.05324 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 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 : 1128219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128219 -379.2936 -379.2936 76.269463 -23.860126 34.512463 218.15605 -379.2936 0 1128300 -379.2938 -379.2938 1.0018713 -0.47418418 2.6245231 0.85527513 -379.2938 0 1128400 -379.2938 -379.2938 0.19508012 0.39670656 0.36309554 -0.17456172 -379.2938 0 1128500 -379.2938 -379.2938 -0.30094819 -0.072710443 -0.40682782 -0.42330631 -379.2938 0 1128600 -379.2938 -379.2938 0.00062303801 0.0013513872 0.0012110892 -0.00069336237 -379.2938 0 1128700 -379.2938 -379.2938 0.00053594224 0.00075297785 0.00095991855 -0.00010506969 -379.2938 0 1128800 -379.2938 -379.2938 4.7734872e-06 -2.0502074e-05 1.473353e-05 2.0089005e-05 -379.2938 0 1128900 -379.2938 -379.2938 5.1536554e-08 -3.6818359e-09 3.3585522e-08 1.2470598e-07 -379.2938 0 1129000 -379.2938 -379.2938 1.20277e-08 6.7226678e-09 3.1702687e-08 -2.3422554e-09 -379.2938 0 1129099 -379.2938 -379.2938 -1.1479782e-09 -3.5441034e-09 -3.0662839e-09 3.1664525e-09 -379.2938 0 Loop time of 1.64278 on 1 procs for 880 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 = -379.293601159 -379.293802267 -379.293802267 Force two-norm initial, final = 0.195993 5.24783e-12 Force max component initial, final = 0.1909 3.10179e-12 Final line search alpha, max atom move = 1 3.10179e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4574 | 1.4574 | 1.4574 | 0.0 | 88.71 Neigh | 0.033508 | 0.033508 | 0.033508 | 0.0 | 2.04 Comm | 0.03512 | 0.03512 | 0.03512 | 0.0 | 2.14 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.06 Other | | 0.1157 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 Neighbor list builds = 46 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129099 -379.31018 -379.31018 55.609564 172.80308 -54.197457 48.22307 -379.31018 0 1129100 -379.31019 -379.31019 -67.558857 -28.80176 -106.19962 -67.675196 -379.31019 0 1129200 -379.31024 -379.31024 9.6104468 7.7649481 14.524284 6.5421085 -379.31024 0 1129300 -379.31024 -379.31024 0.96668314 1.4511658 3.5190978 -2.0702142 -379.31024 0 1129400 -379.31024 -379.31024 1.1064985 1.6018163 2.2214444 -0.5037653 -379.31024 0 1129500 -379.31024 -379.31024 0.0012893672 -0.13180043 -0.033141007 0.16880954 -379.31024 0 1129536 -379.31024 -379.31024 -0.084987994 -0.061827771 -0.08964779 -0.10348842 -379.31024 0 Loop time of 0.767118 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 = -379.310177496 -379.310240179 -379.310240179 Force two-norm initial, final = 0.165247 0.000165407 Force max component initial, final = 0.151233 9.05724e-05 Final line search alpha, max atom move = 1 9.05724e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68042 | 0.68042 | 0.68042 | 0.0 | 88.70 Neigh | 0.018253 | 0.018253 | 0.018253 | 0.0 | 2.38 Comm | 0.017381 | 0.017381 | 0.017381 | 0.0 | 2.27 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.06 Other | | 0.05051 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 1129536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129536 -379.34951 -379.34951 -10.376655 280.36363 -134.50965 -176.98395 -379.34951 0 1129600 -379.34995 -379.34995 3.0154116 3.6095789 10.146208 -4.7095524 -379.34995 0 1129700 -379.34996 -379.34996 -3.4320013 -4.6377814 -0.022127605 -5.6360949 -379.34996 0 1129800 -379.34996 -379.34996 0.097864196 -0.10314143 0.033300085 0.36343393 -379.34996 0 1129900 -379.34996 -379.34996 0.0012956502 -0.0018794168 0.0039877857 0.0017785817 -379.34996 0 1129964 -379.34996 -379.34996 -0.00045846077 0.0057481713 -0.0015474092 -0.0055761444 -379.34996 0 Loop time of 0.794833 on 1 procs for 428 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.349514841 -379.349963183 -379.349963183 Force two-norm initial, final = 0.317583 8.93883e-06 Force max component initial, final = 0.245374 5.02931e-06 Final line search alpha, max atom move = 1 5.02931e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68322 | 0.68322 | 0.68322 | 0.0 | 85.96 Neigh | 0.04042 | 0.04042 | 0.04042 | 0.0 | 5.09 Comm | 0.018817 | 0.018817 | 0.018817 | 0.0 | 2.37 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.06 Other | | 0.05178 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 1129964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129964 -379.4107 -379.4107 -130.72325 210.90783 -166.147 -436.93057 -379.4107 0 1130000 -379.41214 -379.41214 41.035733 20.138706 48.226966 54.741526 -379.41214 0 1130100 -379.41233 -379.41233 -34.714942 -29.936288 -36.183237 -38.0253 -379.41233 0 1130200 -379.41237 -379.41237 -3.8951032 1.0213321 -0.37851569 -12.328126 -379.41237 0 1130300 -379.41237 -379.41237 1.8823671 0.8299016 0.76814256 4.0490571 -379.41237 0 1130400 -379.41237 -379.41237 2.2026528 0.62294253 1.4310314 4.5539845 -379.41237 0 1130500 -379.41237 -379.41237 -0.007030968 -0.0045518347 -0.0059617582 -0.010579311 -379.41237 0 1130600 -379.41237 -379.41237 -0.00028039669 0.00093705239 -0.003354796 0.0015765536 -379.41237 0 1130700 -379.41237 -379.41237 3.152906e-06 -1.9406688e-06 -2.3817746e-06 1.3781161e-05 -379.41237 0 1130800 -379.41237 -379.41237 7.0317674e-09 5.5914824e-09 6.0546245e-09 9.4491952e-09 -379.41237 0 1130841 -379.41237 -379.41237 -1.8720971e-08 1.0475471e-08 -1.9735495e-08 -4.6902889e-08 -379.41237 0 Loop time of 1.72636 on 1 procs for 877 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.410698595 -379.412372138 -379.412372138 Force two-norm initial, final = 0.459839 4.58928e-11 Force max component initial, final = 0.38236 4.10469e-11 Final line search alpha, max atom move = 1 4.10469e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3939 | 1.3939 | 1.3939 | 0.0 | 80.74 Neigh | 0.18093 | 0.18093 | 0.18093 | 0.0 | 10.48 Comm | 0.044706 | 0.044706 | 0.044706 | 0.0 | 2.59 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.01 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.05 Other | | 0.1057 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 Neighbor list builds = 247 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130841 -379.49775 -379.49775 -277.44696 11.564971 -159.20011 -684.70575 -379.49775 0 1130900 -379.50106 -379.50106 -120.02854 -120.53564 -91.973112 -147.57687 -379.50106 0 1131000 -379.50131 -379.50131 -28.615751 -10.456912 -4.6380522 -70.752288 -379.50131 0 1131100 -379.50137 -379.50137 -11.832689 -3.8351955 -3.0802161 -28.582656 -379.50137 0 1131200 -379.50139 -379.50139 12.14057 -0.95836589 17.632434 19.74764 -379.50139 0 1131300 -379.50139 -379.50139 0.87937267 0.64119797 0.77434739 1.2225727 -379.50139 0 1131400 -379.50139 -379.50139 0.063280103 0.037277379 0.022031121 0.13053181 -379.50139 0 1131500 -379.50139 -379.50139 0.00066539233 -0.0012044783 -0.0016969414 0.0048975967 -379.50139 0 1131600 -379.50139 -379.50139 -2.0900236e-05 -2.236814e-05 9.4086147e-06 -4.9741184e-05 -379.50139 0 1131700 -379.50139 -379.50139 -6.4739374e-09 -1.6826357e-07 1.1940508e-07 2.9436677e-08 -379.50139 0 1131800 -379.50139 -379.50139 4.701283e-09 6.2372093e-09 -3.5546691e-10 8.2221065e-09 -379.50139 0 1131823 -379.50139 -379.50139 1.500413e-08 1.5252838e-08 1.0466284e-08 1.9293267e-08 -379.50139 0 Loop time of 2.13049 on 1 procs for 982 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.497747643 -379.501391735 -379.501391735 Force two-norm initial, final = 0.633915 2.54369e-11 Force max component initial, final = 0.599012 1.68786e-11 Final line search alpha, max atom move = 1 1.68786e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5603 | 1.5603 | 1.5603 | 0.0 | 73.24 Neigh | 0.38796 | 0.38796 | 0.38796 | 0.0 | 18.21 Comm | 0.061481 | 0.061481 | 0.061481 | 0.0 | 2.89 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.01 Modify | 0.0010498 | 0.0010498 | 0.0010498 | 0.0 | 0.05 Other | | 0.1194 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 532 Dangerous builds = 476 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131823 -379.61392 -379.61392 -293.66731 26.901349 -124.69952 -783.20375 -379.61392 0 1131900 -379.61829 -379.61829 -5.9453079 -7.9262469 -14.149163 4.2394862 -379.61829 0 1132000 -379.61837 -379.61837 -2.7812989 -3.6380575 -3.3084274 -1.3974119 -379.61837 0 1132100 -379.61837 -379.61837 0.15572465 0.061095089 0.34681685 0.059262017 -379.61837 0 1132200 -379.61837 -379.61837 -1.297747e-05 -0.00045135683 -0.00031643232 0.00072885675 -379.61837 0 1132267 -379.61837 -379.61837 0.00032861303 0.0003362051 0.00027467788 0.0003749561 -379.61837 0 Loop time of 0.875798 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 = -379.61392451 -379.618374188 -379.618374188 Force two-norm initial, final = 0.717452 5.04984e-07 Force max component initial, final = 0.684854 3.27882e-07 Final line search alpha, max atom move = 1 3.27882e-07 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72701 | 0.72701 | 0.72701 | 0.0 | 83.01 Neigh | 0.071377 | 0.071377 | 0.071377 | 0.0 | 8.15 Comm | 0.021789 | 0.021789 | 0.021789 | 0.0 | 2.49 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.05 Other | | 0.05507 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35875 ave 35875 max 35875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35875 Ave neighs/atom = 309.267 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132267 -379.7526 -379.7526 -201.18327 206.8893 -67.253534 -743.18558 -379.7526 0 1132300 -379.75617 -379.75617 16.04377 103.62767 21.696999 -77.193359 -379.75617 0 1132400 -379.75644 -379.75644 -0.36449729 -1.4100224 3.6744857 -3.3579552 -379.75644 0 1132500 -379.75644 -379.75644 1.9557599 2.3090875 -1.6685234 5.2267157 -379.75644 0 1132600 -379.75644 -379.75644 -1.3307003 -1.3400088 -1.7337988 -0.91829311 -379.75644 0 1132700 -379.75644 -379.75644 0.00078338414 -0.010889562 0.005593601 0.0076461132 -379.75644 0 1132800 -379.75644 -379.75644 -0.00060608946 -0.00080437676 -0.00061089313 -0.0004029985 -379.75644 0 1132900 -379.75644 -379.75644 1.0370239e-05 -6.3483311e-05 4.1364897e-05 5.322913e-05 -379.75644 0 1133000 -379.75644 -379.75644 1.6519153e-08 3.1926678e-08 -6.6476933e-08 8.4107714e-08 -379.75644 0 1133074 -379.75644 -379.75644 1.6927391e-08 5.5931428e-09 2.5112282e-08 2.007675e-08 -379.75644 0 Loop time of 1.4709 on 1 procs for 807 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 = -379.752595843 -379.756437982 -379.756437982 Force two-norm initial, final = 0.701727 2.96317e-11 Force max component initial, final = 0.649561 2.19437e-11 Final line search alpha, max atom move = 1 2.19437e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2681 | 1.2681 | 1.2681 | 0.0 | 86.21 Neigh | 0.048417 | 0.048417 | 0.048417 | 0.0 | 3.29 Comm | 0.032984 | 0.032984 | 0.032984 | 0.0 | 2.24 Output | 0.015847 | 0.015847 | 0.015847 | 0.0 | 1.08 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.06 Other | | 0.1047 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 1133074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133074 -379.90105 -379.90105 -75.677991 403.07356 3.5342328 -633.64177 -379.90105 0 1133100 -379.90369 -379.90369 15.646354 46.262095 16.422171 -15.745205 -379.90369 0 1133200 -379.90382 -379.90382 2.2447089 10.790579 -3.0290485 -1.0274043 -379.90382 0 1133300 -379.90382 -379.90382 2.0504389 3.1082671 1.6322573 1.4107922 -379.90382 0 1133400 -379.90382 -379.90382 1.2749425 -0.26205281 1.358492 2.7283882 -379.90382 0 1133500 -379.90382 -379.90382 -0.16377973 -0.30755351 -0.18479957 0.0010139034 -379.90382 0 1133600 -379.90382 -379.90382 -0.021412533 0.0021537593 -0.056693777 -0.0096975799 -379.90382 0 1133700 -379.90382 -379.90382 -0.0055506721 -0.00442597 -0.0026161645 -0.009609882 -379.90382 0 1133800 -379.90382 -379.90382 -3.4870934e-05 -0.00016256255 7.5329773e-05 -1.7380026e-05 -379.90382 0 1133900 -379.90382 -379.90382 5.2472687e-08 -3.8877972e-07 5.7164345e-07 -2.5445674e-08 -379.90382 0 1133928 -379.90382 -379.90382 7.7702672e-08 5.3957358e-08 -1.2491183e-07 3.0406249e-07 -379.90382 0 Loop time of 1.59287 on 1 procs for 854 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 = -379.901053749 -379.903823735 -379.903823735 Force two-norm initial, final = 0.677729 2.916e-10 Force max component initial, final = 0.553647 2.65733e-10 Final line search alpha, max atom move = 1 2.65733e-10 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4171 | 1.4171 | 1.4171 | 0.0 | 88.97 Neigh | 0.040063 | 0.040063 | 0.040063 | 0.0 | 2.52 Comm | 0.034358 | 0.034358 | 0.034358 | 0.0 | 2.16 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.06 Other | | 0.1002 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 1133928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133928 -380.0467 -380.0467 18.192621 505.41884 67.927026 -518.76801 -380.0467 0 1134000 -380.0485 -380.0485 -1.925944 6.4720643 -8.8952693 -3.3546268 -380.0485 0 1134100 -380.04852 -380.04852 3.9558418 6.2452235 2.2254911 3.3968108 -380.04852 0 1134200 -380.04852 -380.04852 1.3246139 1.9686705 2.9514162 -0.94624484 -380.04852 0 1134300 -380.04852 -380.04852 -0.84496322 -0.87122327 -0.91570507 -0.7479613 -380.04852 0 1134400 -380.04852 -380.04852 -0.022483412 -0.052076366 0.013533704 -0.028907573 -380.04852 0 1134500 -380.04852 -380.04852 -0.00026374486 0.001450711 -0.00022712525 -0.0020148204 -380.04852 0 1134600 -380.04852 -380.04852 -1.5958229e-05 -1.0359215e-05 -2.5993502e-05 -1.152197e-05 -380.04852 0 1134700 -380.04852 -380.04852 -1.1492467e-08 -2.5000893e-08 1.2489979e-08 -2.1966488e-08 -380.04852 0 1134738 -380.04852 -380.04852 3.0056275e-10 -5.561217e-09 3.6962622e-09 2.766643e-09 -380.04852 0 Loop time of 1.55758 on 1 procs for 810 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 = -380.046703682 -380.048518514 -380.048518514 Force two-norm initial, final = 0.651453 1.13129e-11 Force max component initial, final = 0.45321 4.85653e-12 Final line search alpha, max atom move = 1 4.85653e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3568 | 1.3568 | 1.3568 | 0.0 | 87.11 Neigh | 0.053273 | 0.053273 | 0.053273 | 0.0 | 3.42 Comm | 0.034151 | 0.034151 | 0.034151 | 0.0 | 2.19 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.05 Other | | 0.1123 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134738 -380.18085 -380.18085 23.477273 427.5565 99.633733 -456.75841 -380.18085 0 1134800 -380.18202 -380.18202 34.005014 74.736145 29.229565 -1.9506664 -380.18202 0 1134900 -380.18203 -380.18203 1.5395438 -0.90229473 1.3069639 4.2139622 -380.18203 0 1135000 -380.18203 -380.18203 -0.46821031 -0.47154823 -0.70278961 -0.23029309 -380.18203 0 1135100 -380.18203 -380.18203 -0.42360865 -0.40676663 -0.3668679 -0.49719143 -380.18203 0 1135200 -380.18203 -380.18203 -0.024389155 -0.0096724327 -0.070854636 0.0073596039 -380.18203 0 1135300 -380.18203 -380.18203 -0.00019130311 -0.022451229 0.017010713 0.0048666065 -380.18203 0 1135400 -380.18203 -380.18203 0.010366838 0.0092701923 0.0071612556 0.014669067 -380.18203 0 1135500 -380.18203 -380.18203 1.4589648e-05 5.242837e-05 6.0297976e-05 -6.8957403e-05 -380.18203 0 1135600 -380.18203 -380.18203 9.5618369e-09 5.4927001e-09 2.4876661e-08 -1.6838506e-09 -380.18203 0 1135700 -380.18203 -380.18203 -1.9873678e-09 -7.9989399e-10 -1.7376358e-09 -3.4245738e-09 -380.18203 0 1135742 -380.18203 -380.18203 3.6075432e-10 8.9269768e-10 3.5269447e-10 -1.631292e-10 -380.18203 0 Loop time of 1.80335 on 1 procs for 1004 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.180849735 -380.182032793 -380.182032793 Force two-norm initial, final = 0.565311 1.4051e-12 Force max component initial, final = 0.399023 7.79617e-13 Final line search alpha, max atom move = 1 7.79617e-13 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6063 | 1.6063 | 1.6063 | 0.0 | 89.07 Neigh | 0.035699 | 0.035699 | 0.035699 | 0.0 | 1.98 Comm | 0.040692 | 0.040692 | 0.040692 | 0.0 | 2.26 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.0010226 | 0.0010226 | 0.0010226 | 0.0 | 0.06 Other | | 0.1194 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 1135742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135742 -380.29918 -380.29918 -16.407866 277.79896 133.3378 -460.36035 -380.29918 0 1135800 -380.30003 -380.30003 0.80478048 -8.4480205 12.28491 -1.4225483 -380.30003 0 1135900 -380.30007 -380.30007 0.008972151 0.84253613 -0.27221097 -0.54340871 -380.30007 0 1136000 -380.30007 -380.30007 0.080200591 0.13198611 0.16836395 -0.059748282 -380.30007 0 1136100 -380.30007 -380.30007 0.0075415059 0.012369174 0.0044944448 0.0057608989 -380.30007 0 1136200 -380.30007 -380.30007 -5.2958692e-05 0.0010736024 -0.00027695689 -0.00095552157 -380.30007 0 1136300 -380.30007 -380.30007 -6.105501e-05 -7.0650701e-05 -5.4425614e-05 -5.8088716e-05 -380.30007 0 1136310 -380.30007 -380.30007 -9.9905679e-06 -4.7181053e-06 -9.8543271e-06 -1.5399271e-05 -380.30007 0 Loop time of 1.01825 on 1 procs for 568 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 = -380.299176186 -380.300066029 -380.300066029 Force two-norm initial, final = 0.492539 1.66778e-08 Force max component initial, final = 0.402165 1.34558e-08 Final line search alpha, max atom move = 1 1.34558e-08 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88819 | 0.88819 | 0.88819 | 0.0 | 87.23 Neigh | 0.040615 | 0.040615 | 0.040615 | 0.0 | 3.99 Comm | 0.023516 | 0.023516 | 0.023516 | 0.0 | 2.31 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.05 Other | | 0.06526 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 1136310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136310 -380.39919 -380.39919 -48.883551 140.10394 190.25591 -477.0105 -380.39919 0 1136400 -380.39996 -380.39996 -10.421635 -27.313419 -14.375525 10.424038 -380.39996 0 1136500 -380.39999 -380.39999 -0.28500446 -0.79371293 -0.58302705 0.52172661 -380.39999 0 1136600 -380.39999 -380.39999 0.36345144 1.1182912 0.60683933 -0.63477619 -380.39999 0 1136700 -380.39999 -380.39999 0.019841536 0.13735054 -0.11183344 0.034007509 -380.39999 0 1136800 -380.39999 -380.39999 0.0074378851 0.021934741 -0.017470814 0.017849728 -380.39999 0 1136900 -380.39999 -380.39999 0.0025394085 -0.020511999 -0.00077216096 0.028902385 -380.39999 0 1137000 -380.39999 -380.39999 0.0029830327 0.0049866483 0.013022802 -0.0090603524 -380.39999 0 1137100 -380.39999 -380.39999 3.513786e-06 6.717199e-08 4.0059435e-06 6.4682426e-06 -380.39999 0 1137200 -380.39999 -380.39999 1.7778594e-09 -3.4599622e-09 9.9934658e-09 -1.1999254e-09 -380.39999 0 1137280 -380.39999 -380.39999 -1.230396e-08 1.1078263e-09 -1.2398668e-08 -2.5621039e-08 -380.39999 0 Loop time of 1.91824 on 1 procs for 970 steps with 116 atoms 96.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.399189171 -380.399991417 -380.399991417 Force two-norm initial, final = 0.471623 2.51732e-11 Force max component initial, final = 0.416696 2.23866e-11 Final line search alpha, max atom move = 1 2.23866e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6203 | 1.6203 | 1.6203 | 0.0 | 84.47 Neigh | 0.13488 | 0.13488 | 0.13488 | 0.0 | 7.03 Comm | 0.045043 | 0.045043 | 0.045043 | 0.0 | 2.35 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.01 Modify | 0.0010612 | 0.0010612 | 0.0010612 | 0.0 | 0.06 Other | | 0.1167 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 Neighbor list builds = 191 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137280 -380.47874 -380.47874 -61.380246 3.3555621 254.77139 -442.26769 -380.47874 0 1137300 -380.47933 -380.47933 11.065245 -17.723459 23.500434 27.418759 -380.47933 0 1137400 -380.47943 -380.47943 1.2167794 1.6356677 1.3652959 0.64937469 -380.47943 0 1137500 -380.47943 -380.47943 0.01001635 0.73331858 1.0945802 -1.7978498 -380.47943 0 1137600 -380.47943 -380.47943 0.66549255 1.4516462 1.4106601 -0.86582867 -380.47943 0 1137700 -380.47943 -380.47943 -0.12590883 -0.18241999 0.023059403 -0.2183659 -380.47943 0 1137800 -380.47943 -380.47943 1.4103932e-05 0.0004205013 3.300078e-05 -0.00041119028 -380.47943 0 1137900 -380.47943 -380.47943 4.819214e-06 3.6836002e-05 6.1123762e-06 -2.8490736e-05 -380.47943 0 1138000 -380.47943 -380.47943 2.8690576e-08 -1.9426204e-08 1.2011746e-07 -1.4619527e-08 -380.47943 0 1138100 -380.47943 -380.47943 -4.2958285e-09 -4.2419459e-08 3.1771143e-08 -2.2391698e-09 -380.47943 0 1138135 -380.47943 -380.47943 1.443646e-09 1.3454613e-09 -1.9310886e-10 3.1785855e-09 -380.47943 0 Loop time of 1.56576 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 = -380.478742747 -380.479434756 -380.479434756 Force two-norm initial, final = 0.451257 3.92047e-12 Force max component initial, final = 0.386324 2.77709e-12 Final line search alpha, max atom move = 1 2.77709e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3739 | 1.3739 | 1.3739 | 0.0 | 87.75 Neigh | 0.052728 | 0.052728 | 0.052728 | 0.0 | 3.37 Comm | 0.035811 | 0.035811 | 0.035811 | 0.0 | 2.29 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.06 Other | | 0.1022 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 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 : 1138135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138135 -380.53562 -380.53562 -57.970762 -125.74002 310.15739 -358.32966 -380.53562 0 1138200 -380.53608 -380.53608 -1.8252441 4.4261159 2.0171375 -11.918986 -380.53608 0 1138300 -380.53611 -380.53611 0.17336627 0.60258088 -0.657569 0.57508694 -380.53611 0 1138400 -380.53611 -380.53611 -0.015885432 -0.18278925 -0.058103742 0.1932367 -380.53611 0 1138500 -380.53611 -380.53611 -0.040475433 0.11088541 -0.2833484 0.051036692 -380.53611 0 1138600 -380.53611 -380.53611 -0.0084876709 -0.020579495 -0.019843547 0.014960029 -380.53611 0 1138700 -380.53611 -380.53611 -0.0036674756 -0.0048342514 0.00066006589 -0.0068282414 -380.53611 0 1138800 -380.53611 -380.53611 -0.00037868713 -0.0009875466 -0.00064754317 0.00049902836 -380.53611 0 1138900 -380.53611 -380.53611 0.00034905469 0.00041636982 0.00016726702 0.00046352723 -380.53611 0 1139000 -380.53611 -380.53611 4.2514276e-08 1.2102036e-06 -1.1577016e-06 7.5040778e-08 -380.53611 0 1139093 -380.53611 -380.53611 -3.9639267e-09 -3.2297059e-09 -4.7531956e-09 -3.9088786e-09 -380.53611 0 Loop time of 1.7581 on 1 procs for 958 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.535615585 -380.536114149 -380.536114149 Force two-norm initial, final = 0.432211 6.7421e-12 Force max component initial, final = 0.312982 4.15044e-12 Final line search alpha, max atom move = 1 4.15044e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5636 | 1.5636 | 1.5636 | 0.0 | 88.93 Neigh | 0.036165 | 0.036165 | 0.036165 | 0.0 | 2.06 Comm | 0.039255 | 0.039255 | 0.039255 | 0.0 | 2.23 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.0010176 | 0.0010176 | 0.0010176 | 0.0 | 0.06 Other | | 0.1179 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36018 ave 36018 max 36018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36018 Ave neighs/atom = 310.5 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 : 1139093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139093 -380.56827 -380.56827 -58.431575 -261.86063 331.20652 -244.64062 -380.56827 0 1139100 -380.56847 -380.56847 12.136641 13.833451 30.436551 -7.8600795 -380.56847 0 1139200 -380.56856 -380.56856 0.027613403 -5.0072535 8.4727007 -3.382607 -380.56856 0 1139300 -380.56857 -380.56857 -0.10364918 -0.31481663 1.2767042 -1.2728351 -380.56857 0 1139400 -380.56857 -380.56857 0.61120085 1.863898 -1.1581061 1.1278106 -380.56857 0 1139500 -380.56857 -380.56857 -0.14382479 -0.32689781 -0.3856984 0.28112184 -380.56857 0 1139581 -380.56857 -380.56857 -0.0029171409 -0.0032068612 -0.0014216461 -0.0041229154 -380.56857 0 Loop time of 0.914992 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 = -380.568265054 -380.568566073 -380.568566073 Force two-norm initial, final = 0.428559 8.29819e-06 Force max component initial, final = 0.289274 3.60125e-06 Final line search alpha, max atom move = 1 3.60125e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78561 | 0.78561 | 0.78561 | 0.0 | 85.86 Neigh | 0.048261 | 0.048261 | 0.048261 | 0.0 | 5.27 Comm | 0.021669 | 0.021669 | 0.021669 | 0.0 | 2.37 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.05 Other | | 0.05885 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36042 ave 36042 max 36042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36042 Ave neighs/atom = 310.707 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 : 1139581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139581 -380.57651 -380.57651 -81.204628 -397.73099 289.78818 -135.67107 -380.57651 0 1139600 -380.57668 -380.57668 -3.9978788 -12.286437 -3.0548132 3.3476135 -380.57668 0 1139700 -380.57669 -380.57669 0.01811406 -0.21445453 0.26126958 0.0075271344 -380.57669 0 1139790 -380.57669 -380.57669 -0.0078085606 0.055924541 -0.0070734501 -0.072276773 -380.57669 0 Loop time of 0.371645 on 1 procs for 209 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.57650503 -380.576694321 -380.576694321 Force two-norm initial, final = 0.447262 8.20782e-05 Force max component initial, final = 0.347358 6.31223e-05 Final line search alpha, max atom move = 1 6.31223e-05 Iterations, force evaluations = 209 418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32896 | 0.32896 | 0.32896 | 0.0 | 88.51 Neigh | 0.0098829 | 0.0098829 | 0.0098829 | 0.0 | 2.66 Comm | 0.0083823 | 0.0083823 | 0.0083823 | 0.0 | 2.26 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.05 Other | | 0.02418 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36046 ave 36046 max 36046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36046 Ave neighs/atom = 310.741 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 : 1139790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139790 -380.56149 -380.56149 -91.692044 -473.21028 229.74681 -31.612664 -380.56149 0 1139800 -380.56161 -380.56161 5.7382822 2.6058012 25.2202 -10.611155 -380.56161 0 1139900 -380.56162 -380.56162 -0.83572625 -0.39813467 -4.6759552 2.5669111 -380.56162 0 1140000 -380.56162 -380.56162 0.69342665 0.80791871 1.7806278 -0.50826662 -380.56162 0 1140100 -380.56162 -380.56162 -0.29110665 -0.21157762 -0.15660353 -0.50513881 -380.56162 0 1140200 -380.56162 -380.56162 0.085355822 0.098789052 0.22268994 -0.065411524 -380.56162 0 1140300 -380.56162 -380.56162 -0.078501352 -0.10075609 -0.061431332 -0.073316635 -380.56162 0 1140400 -380.56162 -380.56162 0.020065533 0.013889557 0.020216563 0.02609048 -380.56162 0 1140500 -380.56162 -380.56162 0.021659393 0.019297772 0.024350053 0.021330354 -380.56162 0 1140600 -380.56162 -380.56162 0.00015330711 0.00017388919 0.0001501515 0.00013588065 -380.56162 0 1140700 -380.56162 -380.56162 2.7533149e-09 1.8664998e-08 -1.051182e-08 1.0676612e-10 -380.56162 0 1140736 -380.56162 -380.56162 1.0770295e-08 6.1405267e-09 1.3675336e-08 1.2495021e-08 -380.56162 0 Loop time of 1.63773 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 = -380.561486393 -380.561621925 -380.561621925 Force two-norm initial, final = 0.461132 2.243e-11 Force max component initial, final = 0.413251 1.1939e-11 Final line search alpha, max atom move = 1 1.1939e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4822 | 1.4822 | 1.4822 | 0.0 | 90.51 Neigh | 0.0098655 | 0.0098655 | 0.0098655 | 0.0 | 0.60 Comm | 0.035415 | 0.035415 | 0.035415 | 0.0 | 2.16 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.02 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.05 Other | | 0.1091 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36030 ave 36030 max 36030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36030 Ave neighs/atom = 310.603 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 : 1140736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140736 -380.5245 -380.5245 -40.810425 -432.8747 208.20971 102.23372 -380.5245 0 1140800 -380.5246 -380.5246 4.3356226 4.050783 4.7335981 4.2224866 -380.5246 0 1140900 -380.5246 -380.5246 -2.621302 -4.6138339 -2.5737368 -0.67633526 -380.5246 0 1141000 -380.5246 -380.5246 -0.079053454 -0.06071542 -0.091785804 -0.084659137 -380.5246 0 1141100 -380.5246 -380.5246 0.0018038017 0.0018420691 0.001637918 0.0019314181 -380.5246 0 1141200 -380.5246 -380.5246 2.1529815e-05 3.7320126e-05 3.3295539e-05 -6.0262193e-06 -380.5246 0 1141300 -380.5246 -380.5246 5.6233068e-10 -1.1613148e-09 -1.4941733e-09 4.3424802e-09 -380.5246 0 1141400 -380.5246 -380.5246 -1.337604e-09 -3.6141794e-09 -3.5101185e-09 3.1114861e-09 -380.5246 0 1141402 -380.5246 -380.5246 -5.3120862e-10 -4.3428168e-10 1.2821288e-09 -2.441473e-09 -380.5246 0 Loop time of 1.14205 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 = -380.5244961 -380.524603762 -380.524603762 Force two-norm initial, final = 0.429229 3.14454e-12 Force max component initial, final = 0.378001 2.13176e-12 Final line search alpha, max atom move = 1 2.13176e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.031 | 1.031 | 1.031 | 0.0 | 90.28 Neigh | 0.0092084 | 0.0092084 | 0.0092084 | 0.0 | 0.81 Comm | 0.024906 | 0.024906 | 0.024906 | 0.0 | 2.18 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.06 Other | | 0.07607 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36022 ave 36022 max 36022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36022 Ave neighs/atom = 310.534 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 : 1141402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141402 -380.46779 -380.46779 52.858585 -326.50335 206.07831 279.00079 -380.46779 0 1141500 -380.46801 -380.46801 -2.9917252 -8.7794773 7.5864067 -7.782105 -380.46801 0 1141600 -380.46802 -380.46802 4.241419 3.9053785 5.548645 3.2702336 -380.46802 0 1141700 -380.46802 -380.46802 -0.56944528 0.98981519 -2.2708081 -0.42734289 -380.46802 0 1141800 -380.46802 -380.46802 -0.0070106645 0.038803053 -0.087613363 0.027778317 -380.46802 0 1141900 -380.46802 -380.46802 0.0010368875 0.004853271 -0.00063654584 -0.0011060626 -380.46802 0 1142000 -380.46802 -380.46802 0.0003476813 -0.0032319947 0.0023788127 0.0018962259 -380.46802 0 1142100 -380.46802 -380.46802 6.1278732e-06 3.0985365e-05 2.3013421e-05 -3.5615166e-05 -380.46802 0 1142200 -380.46802 -380.46802 -7.6511187e-08 -9.9371862e-08 -5.5085897e-08 -7.5075804e-08 -380.46802 0 1142227 -380.46802 -380.46802 -9.6929234e-09 -2.4592225e-09 -3.1881163e-08 5.2616156e-09 -380.46802 0 Loop time of 1.44275 on 1 procs for 825 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.467791074 -380.468016815 -380.468016815 Force two-norm initial, final = 0.417517 2.86427e-11 Force max component initial, final = 0.285106 2.78356e-11 Final line search alpha, max atom move = 1 2.78356e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2976 | 1.2976 | 1.2976 | 0.0 | 89.94 Neigh | 0.016492 | 0.016492 | 0.016492 | 0.0 | 1.14 Comm | 0.031771 | 0.031771 | 0.031771 | 0.0 | 2.20 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.06 Other | | 0.09589 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 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 : 1142227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142227 -380.39671 -380.39671 138.27018 -255.09085 195.84267 474.0587 -380.39671 0 1142300 -380.39739 -380.39739 -5.7356587 4.8674246 0.87721391 -22.951615 -380.39739 0 1142400 -380.39739 -380.39739 0.89219069 0.54984752 0.85621591 1.2705086 -380.39739 0 1142500 -380.39739 -380.39739 0.46026346 0.5468131 0.7513872 0.082590092 -380.39739 0 1142600 -380.39739 -380.39739 0.0010927525 -0.0069511959 -0.002909616 0.013139069 -380.39739 0 1142700 -380.39739 -380.39739 0.00058182141 0.00042091307 0.0035438096 -0.0022192584 -380.39739 0 1142800 -380.39739 -380.39739 -5.9454144e-06 -1.1833731e-05 -6.9319236e-06 9.2941163e-07 -380.39739 0 1142900 -380.39739 -380.39739 4.1262376e-07 7.1608026e-07 4.2438951e-07 9.7401501e-08 -380.39739 0 1142966 -380.39739 -380.39739 -4.7657949e-08 -3.3108201e-08 -3.8164236e-08 -7.1701409e-08 -380.39739 0 Loop time of 1.34312 on 1 procs for 739 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.396711545 -380.39739366 -380.39739366 Force two-norm initial, final = 0.506636 7.73379e-11 Force max component initial, final = 0.413965 6.26043e-11 Final line search alpha, max atom move = 1 6.26043e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1887 | 1.1887 | 1.1887 | 0.0 | 88.50 Neigh | 0.0341 | 0.0341 | 0.0341 | 0.0 | 2.54 Comm | 0.030185 | 0.030185 | 0.030185 | 0.0 | 2.25 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.06 Other | | 0.08925 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 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 : 1142966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142966 -380.31979 -380.31979 182.98541 -226.81513 176.54999 599.22137 -380.31979 0 1143000 -380.32094 -380.32094 -7.4842554 -15.810163 4.4318333 -11.074437 -380.32094 0 1143100 -380.32102 -380.32102 -9.310497 -21.03113 -3.2826414 -3.6177195 -380.32102 0 1143200 -380.32102 -380.32102 0.75838459 0.71094832 1.1956192 0.36858626 -380.32102 0 1143300 -380.32102 -380.32102 0.97201129 1.7940456 1.1545988 -0.032610607 -380.32102 0 1143400 -380.32102 -380.32102 -0.016039586 0.12768228 0.2838216 -0.45962264 -380.32102 0 1143426 -380.32102 -380.32102 -0.067620121 -0.052198552 -0.090950774 -0.059711037 -380.32102 0 Loop time of 0.915008 on 1 procs for 460 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 = -380.319785613 -380.321024238 -380.321024238 Force two-norm initial, final = 0.591553 0.000118294 Force max component initial, final = 0.523307 7.94347e-05 Final line search alpha, max atom move = 1 7.94347e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77872 | 0.77872 | 0.77872 | 0.0 | 85.10 Neigh | 0.055821 | 0.055821 | 0.055821 | 0.0 | 6.10 Comm | 0.019947 | 0.019947 | 0.019947 | 0.0 | 2.18 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.05 Other | | 0.05996 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 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 : 1143426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143426 -380.24687 -380.24687 186.11035 -202.66724 161.57845 599.41982 -380.24687 0 1143500 -380.2482 -380.2482 -4.1335831 8.6127279 -23.963895 2.9504181 -380.2482 0 1143600 -380.24821 -380.24821 -0.044699648 -1.5195797 -4.5515188 5.9369996 -380.24821 0 1143700 -380.24822 -380.24822 -0.25948452 -0.24245596 -0.014680786 -0.52131683 -380.24822 0 1143800 -380.24822 -380.24822 0.039954224 0.03152058 0.042423719 0.045918372 -380.24822 0 1143900 -380.24822 -380.24822 -3.5532703e-05 -1.1241156e-05 -9.0382466e-05 -4.974486e-06 -380.24822 0 1144000 -380.24822 -380.24822 -8.109048e-07 -8.3015265e-07 -9.6031733e-07 -6.4224441e-07 -380.24822 0 1144100 -380.24822 -380.24822 -2.8441788e-09 -2.7490842e-09 -1.1315894e-08 5.5324421e-09 -380.24822 0 1144154 -380.24822 -380.24822 -3.5170865e-09 -4.9687159e-10 -2.9163708e-09 -7.1380172e-09 -380.24822 0 Loop time of 1.4396 on 1 procs for 728 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 = -380.246867266 -380.248216167 -380.248216167 Force two-norm initial, final = 0.583038 8.721e-12 Force max component initial, final = 0.523546 6.23367e-12 Final line search alpha, max atom move = 1 6.23367e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2622 | 1.2622 | 1.2622 | 0.0 | 87.68 Neigh | 0.045975 | 0.045975 | 0.045975 | 0.0 | 3.19 Comm | 0.044346 | 0.044346 | 0.044346 | 0.0 | 3.08 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.05 Other | | 0.08615 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 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 : 1144154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144154 -380.18459 -380.18459 85.210043 -325.34615 125.98575 454.99053 -380.18459 0 1144200 -380.1854 -380.1854 -19.485316 -9.978497 1.9449122 -50.422362 -380.1854 0 1144300 -380.18543 -380.18543 -0.24951978 -1.153353 -2.9993488 3.4041424 -380.18543 0 1144400 -380.18543 -380.18543 -0.052309723 0.089321505 -0.14814079 -0.098109888 -380.18543 0 1144500 -380.18543 -380.18543 -0.033360021 -0.039929661 0.04666201 -0.10681241 -380.18543 0 1144600 -380.18543 -380.18543 -4.4148319e-05 -7.9345749e-06 4.8729187e-06 -0.0001293833 -380.18543 0 1144700 -380.18543 -380.18543 2.354403e-07 -2.4650692e-06 1.974721e-06 1.1966691e-06 -380.18543 0 1144770 -380.18543 -380.18543 -9.1543054e-08 -1.2507396e-07 -7.5189801e-08 -7.4365402e-08 -380.18543 0 Loop time of 1.12579 on 1 procs for 616 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.184594113 -380.185427977 -380.185427977 Force two-norm initial, final = 0.509458 1.56765e-10 Force max component initial, final = 0.397452 1.09287e-10 Final line search alpha, max atom move = 1 1.09287e-10 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99635 | 0.99635 | 0.99635 | 0.0 | 88.50 Neigh | 0.030079 | 0.030079 | 0.030079 | 0.0 | 2.67 Comm | 0.025541 | 0.025541 | 0.025541 | 0.0 | 2.27 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.06 Other | | 0.07299 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 1144770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144770 -380.13625 -380.13625 -8.1946422 -360.85382 73.31738 262.95251 -380.13625 0 1144800 -380.13656 -380.13656 -5.5964854 -5.9266395 1.2667743 -12.129591 -380.13656 0 1144900 -380.13657 -380.13657 2.7782212 3.6681207 3.3448345 1.3217084 -380.13657 0 1145000 -380.13658 -380.13658 2.8720432 2.2440488 2.4491793 3.9229015 -380.13658 0 1145100 -380.13658 -380.13658 1.2175472 1.3885202 1.265024 0.99909754 -380.13658 0 1145200 -380.13658 -380.13658 0.33051894 0.81705428 -0.7265021 0.90100465 -380.13658 0 1145300 -380.13658 -380.13658 0.010236114 0.0028546852 0.017462055 0.010391603 -380.13658 0 1145400 -380.13658 -380.13658 0.0032398873 -0.00055746326 0.013298922 -0.0030217964 -380.13658 0 1145500 -380.13658 -380.13658 -4.2534036e-07 -1.5965128e-06 1.102132e-06 -7.816403e-07 -380.13658 0 1145600 -380.13658 -380.13658 3.6427433e-08 5.7934984e-08 1.7701544e-08 3.364577e-08 -380.13658 0 1145651 -380.13658 -380.13658 -1.4936951e-10 -6.4936175e-09 2.1212323e-09 3.9242767e-09 -380.13658 0 Loop time of 1.57497 on 1 procs for 881 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.136253279 -380.136577935 -380.136577935 Force two-norm initial, final = 0.399236 9.24895e-12 Force max component initial, final = 0.315241 5.674e-12 Final line search alpha, max atom move = 1 5.674e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4029 | 1.4029 | 1.4029 | 0.0 | 89.07 Neigh | 0.029548 | 0.029548 | 0.029548 | 0.0 | 1.88 Comm | 0.035591 | 0.035591 | 0.035591 | 0.0 | 2.26 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.06 Other | | 0.1058 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1145651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145651 -380.1067 -380.1067 -39.075319 -225.64423 17.705275 90.713 -380.1067 0 1145700 -380.10676 -380.10676 2.5085457 -2.1962421 2.4638119 7.2580672 -380.10676 0 1145800 -380.10676 -380.10676 -0.65113008 0.16107324 -2.1246108 0.010147353 -380.10676 0 1145900 -380.10676 -380.10676 -1.041946 -1.4426728 -0.39923978 -1.2839253 -380.10676 0 1146000 -380.10676 -380.10676 -0.84694575 -0.41256216 -1.3562948 -0.77198034 -380.10676 0 1146100 -380.10676 -380.10676 0.4989421 0.4855664 -0.19478211 1.206042 -380.10676 0 1146200 -380.10676 -380.10676 0.039474048 0.071815485 0.054288369 -0.0076817102 -380.10676 0 1146300 -380.10676 -380.10676 0.011548592 0.0072561261 -7.7733419e-05 0.027467383 -380.10676 0 1146400 -380.10676 -380.10676 -0.014741597 -0.0018899083 -0.042981157 0.00064627396 -380.10676 0 1146500 -380.10676 -380.10676 -0.0015263642 -0.0022716835 -0.0014600231 -0.000847386 -380.10676 0 1146600 -380.10676 -380.10676 -9.1894615e-05 -0.00041894759 -5.9683038e-05 0.00020294679 -380.10676 0 1146700 -380.10676 -380.10676 -0.0001682711 -0.00022152286 -0.00010447681 -0.00017881364 -380.10676 0 1146800 -380.10676 -380.10676 3.9948032e-09 3.508364e-09 -7.7285108e-09 1.6204556e-08 -380.10676 0 1146900 -380.10676 -380.10676 1.2188025e-08 6.0153676e-09 2.3884224e-08 6.6644839e-09 -380.10676 0 1146930 -380.10676 -380.10676 2.2848887e-09 1.2198587e-09 1.0617137e-08 -4.9823291e-09 -380.10676 0 Loop time of 2.25943 on 1 procs for 1279 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.106697311 -380.106759193 -380.106759193 Force two-norm initial, final = 0.214301 1.06278e-11 Force max component initial, final = 0.197122 9.27452e-12 Final line search alpha, max atom move = 1 9.27452e-12 Iterations, force evaluations = 1279 2558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0445 | 2.0445 | 2.0445 | 0.0 | 90.49 Neigh | 0.0072935 | 0.0072935 | 0.0072935 | 0.0 | 0.32 Comm | 0.049693 | 0.049693 | 0.049693 | 0.0 | 2.20 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.01 Modify | 0.0013049 | 0.0013049 | 0.0013049 | 0.0 | 0.06 Other | | 0.1564 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1146930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146930 -380.09987 -380.09987 -39.465257 -25.266029 -34.426866 -58.702876 -380.09987 0 1147000 -380.09989 -380.09989 0.66110322 -0.32010372 3.1189067 -0.81549335 -380.09989 0 1147100 -380.09989 -380.09989 -2.3820426 -2.7761398 -3.113308 -1.2566801 -380.09989 0 1147200 -380.09989 -380.09989 0.75400004 1.2798109 -0.029624341 1.0118136 -380.09989 0 1147300 -380.09989 -380.09989 2.8490684e-06 0.21937233 -0.12530681 -0.094056972 -380.09989 0 1147400 -380.09989 -380.09989 0.042543271 0.0050161742 0.055700464 0.066913175 -380.09989 0 1147500 -380.09989 -380.09989 0.0097192512 0.023079569 0.012723379 -0.0066451946 -380.09989 0 1147600 -380.09989 -380.09989 0.00081973386 0.00088764827 0.0011620101 0.00040954321 -380.09989 0 1147700 -380.09989 -380.09989 5.1964238e-08 -5.0838913e-05 4.808901e-05 2.9057955e-06 -380.09989 0 1147800 -380.09989 -380.09989 1.3029157e-07 4.5951384e-08 1.1119298e-07 2.3373036e-07 -380.09989 0 1147900 -380.09989 -380.09989 6.0498461e-09 1.0433739e-08 7.5007233e-09 2.1507559e-10 -380.09989 0 1147921 -380.09989 -380.09989 -2.388444e-09 7.2190933e-10 -1.7224759e-10 -7.7149938e-09 -380.09989 0 Loop time of 1.68954 on 1 procs for 991 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.099870342 -380.099894308 -380.099894308 Force two-norm initial, final = 0.0651282 6.86221e-12 Force max component initial, final = 0.0512814 6.73956e-12 Final line search alpha, max atom move = 1 6.73956e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5281 | 1.5281 | 1.5281 | 0.0 | 90.44 Neigh | 0.0087926 | 0.0087926 | 0.0087926 | 0.0 | 0.52 Comm | 0.037175 | 0.037175 | 0.037175 | 0.0 | 2.20 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.06 Other | | 0.1143 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147921 -380.11639 -380.11639 -40.695516 161.47688 -84.827134 -198.7363 -380.11639 0 1148000 -380.11659 -380.11659 1.7941566 -13.860336 22.031893 -2.7890868 -380.11659 0 1148100 -380.11659 -380.11659 -0.22410082 0.0055154089 -0.049428402 -0.62838946 -380.11659 0 1148200 -380.11659 -380.11659 -0.078048026 -0.24768832 0.047797972 -0.03425373 -380.11659 0 1148300 -380.11659 -380.11659 -0.0059478867 0.061558402 -0.040853265 -0.038548797 -380.11659 0 1148400 -380.11659 -380.11659 0.0021877108 0.0044656922 0.0041162579 -0.0020188177 -380.11659 0 1148500 -380.11659 -380.11659 1.0064076e-09 1.9511677e-08 -1.448665e-07 1.2837405e-07 -380.11659 0 1148595 -380.11659 -380.11659 -9.0466229e-09 -1.8756191e-08 -1.1099288e-08 2.7156106e-09 -380.11659 0 Loop time of 1.17597 on 1 procs for 674 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.116394897 -380.116590918 -380.116590918 Force two-norm initial, final = 0.239562 2.75655e-11 Force max component initial, final = 0.173606 1.63821e-11 Final line search alpha, max atom move = 1 1.63821e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0351 | 1.0351 | 1.0351 | 0.0 | 88.02 Neigh | 0.035191 | 0.035191 | 0.035191 | 0.0 | 2.99 Comm | 0.026968 | 0.026968 | 0.026968 | 0.0 | 2.29 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.06 Other | | 0.07789 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1148595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148595 -380.15399 -380.15399 -78.190196 239.54404 -132.05911 -342.05551 -380.15399 0 1148600 -380.15432 -380.15432 105.49657 383.18386 135.48329 -202.17745 -380.15432 0 1148700 -380.15458 -380.15458 -3.1528944 -4.1457695 -3.0729071 -2.2400065 -380.15458 0 1148800 -380.15458 -380.15458 -0.10662572 0.1569961 0.014164869 -0.49103812 -380.15458 0 1148900 -380.15458 -380.15458 0.076271633 0.04640809 0.039667596 0.14273921 -380.15458 0 1149000 -380.15458 -380.15458 0.0011692788 -0.010349724 0.0081970983 0.005660462 -380.15458 0 1149100 -380.15458 -380.15458 5.3723243e-05 3.7205086e-06 -8.5645991e-05 0.00024309521 -380.15458 0 1149200 -380.15458 -380.15458 1.5683808e-06 -7.0070655e-07 9.7766345e-06 -4.3707856e-06 -380.15458 0 1149300 -380.15458 -380.15458 1.9440321e-08 6.1722181e-08 -2.8176695e-07 2.7836574e-07 -380.15458 0 1149357 -380.15458 -380.15458 -2.7619313e-07 -1.8679008e-07 -4.0719863e-07 -2.3459069e-07 -380.15458 0 Loop time of 1.33215 on 1 procs for 762 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.153994546 -380.15458393 -380.15458393 Force two-norm initial, final = 0.389833 4.59099e-10 Force max component initial, final = 0.298788 3.55675e-10 Final line search alpha, max atom move = 1 3.55675e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.174 | 1.174 | 1.174 | 0.0 | 88.13 Neigh | 0.03716 | 0.03716 | 0.03716 | 0.0 | 2.79 Comm | 0.030757 | 0.030757 | 0.030757 | 0.0 | 2.31 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.06 Other | | 0.08926 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 1149357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149357 -380.21003 -380.21003 -164.50582 160.77833 -171.31584 -482.97994 -380.21003 0 1149400 -380.21112 -380.21112 8.5067166 49.592141 -60.110869 36.038878 -380.21112 0 1149500 -380.21119 -380.21119 2.5074713 1.9847905 1.5385523 3.9990711 -380.21119 0 1149600 -380.21119 -380.21119 3.1795669 1.8315583 3.6702857 4.0368568 -380.21119 0 1149700 -380.21119 -380.21119 0.72324321 -0.063926625 0.48480351 1.7488528 -380.21119 0 1149800 -380.21119 -380.21119 0.073623453 0.00056350384 0.041648673 0.17865818 -380.21119 0 1149900 -380.21119 -380.21119 0.0012877514 -0.0024451737 -0.0024970141 0.008805442 -380.21119 0 1150000 -380.21119 -380.21119 -0.0010598664 -0.002763096 0.00058197094 -0.00099847414 -380.21119 0 1150100 -380.21119 -380.21119 6.3449005e-05 7.476792e-05 8.3677878e-05 3.1901216e-05 -380.21119 0 1150200 -380.21119 -380.21119 6.1073813e-08 6.6262097e-08 7.9223772e-08 3.7735571e-08 -380.21119 0 1150249 -380.21119 -380.21119 2.3419307e-09 3.1989388e-09 3.2274914e-09 5.9936195e-10 -380.21119 0 Loop time of 1.59057 on 1 procs for 892 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.210034499 -380.211194757 -380.211194757 Force two-norm initial, final = 0.481091 5.05782e-12 Force max component initial, final = 0.421848 2.81858e-12 Final line search alpha, max atom move = 1 2.81858e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.394 | 1.394 | 1.394 | 0.0 | 87.64 Neigh | 0.050772 | 0.050772 | 0.050772 | 0.0 | 3.19 Comm | 0.037201 | 0.037201 | 0.037201 | 0.0 | 2.34 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.06 Other | | 0.1075 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1150249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150249 -380.28018 -380.28018 -171.03541 195.11705 -194.9417 -513.28159 -380.28018 0 1150300 -380.28135 -380.28135 43.151929 39.289672 56.916495 33.24962 -380.28135 0 1150400 -380.28143 -380.28143 0.089376882 -10.305595 0.14470731 10.429018 -380.28143 0 1150500 -380.28143 -380.28143 -1.086633 -2.8188924 0.8062171 -1.2472237 -380.28143 0 1150600 -380.28143 -380.28143 -0.11134696 -0.13023467 -0.17406089 -0.029745319 -380.28143 0 1150700 -380.28143 -380.28143 0.00051842685 -0.0034178553 -0.0031536523 0.0081267882 -380.28143 0 1150800 -380.28143 -380.28143 2.7266837e-05 3.5481141e-05 1.5520268e-05 3.0799103e-05 -380.28143 0 1150900 -380.28143 -380.28143 9.030374e-07 1.0041759e-06 7.9961289e-07 9.0532342e-07 -380.28143 0 1150939 -380.28143 -380.28143 -1.6982043e-08 -1.9445506e-08 -1.3974842e-08 -1.7525781e-08 -380.28143 0 Loop time of 1.26889 on 1 procs for 690 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.280184878 -380.281434709 -380.281434709 Force two-norm initial, final = 0.521015 2.74928e-11 Force max component initial, final = 0.448239 1.69757e-11 Final line search alpha, max atom move = 1 1.69757e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0636 | 1.0636 | 1.0636 | 0.0 | 83.82 Neigh | 0.091284 | 0.091284 | 0.091284 | 0.0 | 7.19 Comm | 0.031572 | 0.031572 | 0.031572 | 0.0 | 2.49 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.06 Other | | 0.08148 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 125 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150939 -380.3544 -380.3544 -106.20891 301.13337 -218.70695 -401.05316 -380.3544 0 1151000 -380.35511 -380.35511 12.910811 12.476597 -4.8540093 31.109844 -380.35511 0 1151100 -380.35513 -380.35513 0.1314774 -1.1614805 -0.21014629 1.766059 -380.35513 0 1151200 -380.35513 -380.35513 -0.048695184 -0.21252491 0.2325396 -0.16610024 -380.35513 0 1151300 -380.35513 -380.35513 0.23096338 -0.055330754 -2.1245004 2.8727213 -380.35513 0 1151400 -380.35513 -380.35513 0.0080566984 0.013536253 0.009517228 0.0011166138 -380.35513 0 1151500 -380.35513 -380.35513 -6.9988526e-05 -7.8493862e-05 0.00036101184 -0.00049248356 -380.35513 0 1151600 -380.35513 -380.35513 -2.0058212e-05 -2.658798e-05 -1.4015183e-05 -1.9571472e-05 -380.35513 0 1151700 -380.35513 -380.35513 -1.7977077e-08 -2.7290896e-08 -2.5529991e-08 -1.1103427e-09 -380.35513 0 1151769 -380.35513 -380.35513 1.9708713e-10 -2.30119e-08 8.007644e-09 1.5595517e-08 -380.35513 0 Loop time of 1.45953 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 = -380.354403748 -380.355133397 -380.355133397 Force two-norm initial, final = 0.485161 3.25321e-11 Force max component initial, final = 0.350174 2.00855e-11 Final line search alpha, max atom move = 1 2.00855e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2858 | 1.2858 | 1.2858 | 0.0 | 88.10 Neigh | 0.039323 | 0.039323 | 0.039323 | 0.0 | 2.69 Comm | 0.033943 | 0.033943 | 0.033943 | 0.0 | 2.33 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.06 Other | | 0.09939 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1151769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151769 -380.42109 -380.42109 -17.401848 391.66485 -242.71798 -201.15241 -380.42109 0 1151800 -380.4213 -380.4213 5.5617232 10.580012 -12.426804 18.531961 -380.4213 0 1151900 -380.42131 -380.42131 0.21910937 0.37808535 0.29664931 -0.017406563 -380.42131 0 1152000 -380.42131 -380.42131 0.40103477 0.33457164 0.31791471 0.55061795 -380.42131 0 1152100 -380.42131 -380.42131 0.59959305 0.71176567 0.47389507 0.61311841 -380.42131 0 1152200 -380.42131 -380.42131 -0.025453417 -0.029742453 -0.017614107 -0.029003693 -380.42131 0 1152300 -380.42131 -380.42131 -0.00066787466 0.00015903203 -0.0014503734 -0.00071228256 -380.42131 0 1152400 -380.42131 -380.42131 -0.0002567472 -0.00022362802 -0.00031850673 -0.00022810684 -380.42131 0 1152500 -380.42131 -380.42131 5.4670834e-08 9.4987013e-07 9.3349036e-07 -1.719348e-06 -380.42131 0 1152598 -380.42131 -380.42131 -7.6562973e-09 -9.5751661e-09 -1.4175756e-09 -1.197615e-08 -380.42131 0 Loop time of 1.42177 on 1 procs for 829 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.421088922 -380.421310701 -380.421310701 Force two-norm initial, final = 0.440575 1.46614e-11 Force max component initial, final = 0.341942 1.04567e-11 Final line search alpha, max atom move = 1 1.04567e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2754 | 1.2754 | 1.2754 | 0.0 | 89.71 Neigh | 0.015699 | 0.015699 | 0.015699 | 0.0 | 1.10 Comm | 0.032037 | 0.032037 | 0.032037 | 0.0 | 2.25 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.06 Other | | 0.0976 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1152598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152598 -380.47108 -380.47108 83.594893 512.83183 -245.73417 -16.312986 -380.47108 0 1152600 -380.47119 -380.47119 -18.151576 -51.548553 -12.591166 9.6849909 -380.47119 0 1152700 -380.4712 -380.4712 2.8412137 -2.4376218 7.3074151 3.6538477 -380.4712 0 1152800 -380.4712 -380.4712 0.19547477 0.15391642 0.42284486 0.0096630276 -380.4712 0 1152900 -380.4712 -380.4712 0.034188681 -0.029584618 0.084692059 0.047458602 -380.4712 0 1153000 -380.4712 -380.4712 -0.0017051365 0.0041822658 -0.0016340551 -0.0076636203 -380.4712 0 1153100 -380.4712 -380.4712 -1.4807023e-07 -1.1475303e-05 1.3625346e-05 -2.5942535e-06 -380.4712 0 1153200 -380.4712 -380.4712 -2.0051976e-08 -1.732203e-07 -3.8969649e-08 1.5203402e-07 -380.4712 0 1153300 -380.4712 -380.4712 4.6599038e-09 4.7665764e-09 4.8759484e-09 4.3371865e-09 -380.4712 0 1153344 -380.4712 -380.4712 9.9475372e-09 3.5391841e-09 1.2294588e-08 1.400884e-08 -380.4712 0 Loop time of 1.24016 on 1 procs for 746 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.471081465 -380.471202539 -380.471202539 Force two-norm initial, final = 0.496885 1.66216e-11 Force max component initial, final = 0.447718 1.22313e-11 Final line search alpha, max atom move = 1 1.22313e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1173 | 1.1173 | 1.1173 | 0.0 | 90.10 Neigh | 0.0084641 | 0.0084641 | 0.0084641 | 0.0 | 0.68 Comm | 0.028419 | 0.028419 | 0.028419 | 0.0 | 2.29 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.06 Other | | 0.08498 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1153344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153344 -380.49968 -380.49968 148.36945 575.74423 -250.15773 119.52183 -380.49968 0 1153400 -380.49988 -380.49988 5.5856201 10.119281 0.5067811 6.1307986 -380.49988 0 1153500 -380.49989 -380.49989 0.043860671 -0.47867832 0.27797672 0.33228361 -380.49989 0 1153600 -380.49989 -380.49989 0.00037098816 0.086843429 -0.1365745 0.050844034 -380.49989 0 1153700 -380.49989 -380.49989 0.0028583137 0.006099179 -0.014605559 0.017081321 -380.49989 0 1153800 -380.49989 -380.49989 1.1216223e-05 -7.7674741e-05 -0.00012782025 0.00023914366 -380.49989 0 1153900 -380.49989 -380.49989 -3.5158929e-08 7.9295716e-09 -5.0025084e-08 -6.3381275e-08 -380.49989 0 1153929 -380.49989 -380.49989 -2.0766717e-08 -2.0367037e-08 -1.954477e-08 -2.2388346e-08 -380.49989 0 Loop time of 0.990161 on 1 procs for 585 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.499681512 -380.499886779 -380.499886779 Force two-norm initial, final = 0.558899 4.034e-11 Force max component initial, final = 0.50267 1.95485e-11 Final line search alpha, max atom move = 1 1.95485e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88568 | 0.88568 | 0.88568 | 0.0 | 89.45 Neigh | 0.014035 | 0.014035 | 0.014035 | 0.0 | 1.42 Comm | 0.022493 | 0.022493 | 0.022493 | 0.0 | 2.27 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.06 Other | | 0.06724 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 1153929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153929 -380.50504 -380.50504 146.81201 522.07706 -284.67165 203.03063 -380.50504 0 1154000 -380.50531 -380.50531 -23.076938 -27.515214 -22.266969 -19.448632 -380.50531 0 1154100 -380.50533 -380.50533 -1.2290047 2.0390252 0.83464024 -6.5606796 -380.50533 0 1154200 -380.50533 -380.50533 -1.1445389 -1.2218272 -0.79872074 -1.4130688 -380.50533 0 1154300 -380.50533 -380.50533 -0.26396518 0.48398658 -0.84779723 -0.42808488 -380.50533 0 1154400 -380.50533 -380.50533 -0.048752471 0.024859562 -0.17858452 0.0074675455 -380.50533 0 1154500 -380.50533 -380.50533 -0.0029202693 -8.7507515e-05 -0.0057088152 -0.0029644851 -380.50533 0 1154507 -380.50533 -380.50533 0.0023412698 0.0066997231 -0.0064660933 0.0067901797 -380.50533 0 Loop time of 1.07347 on 1 procs for 578 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.505043962 -380.505326962 -380.505326962 Force two-norm initial, final = 0.550232 1.03946e-05 Force max component initial, final = 0.455863 5.9292e-06 Final line search alpha, max atom move = 1 5.9292e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86862 | 0.86862 | 0.86862 | 0.0 | 80.92 Neigh | 0.10874 | 0.10874 | 0.10874 | 0.0 | 10.13 Comm | 0.028479 | 0.028479 | 0.028479 | 0.0 | 2.65 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.01 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.05 Other | | 0.06692 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 Neighbor list builds = 144 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154507 -380.48629 -380.48629 97.257039 375.24322 -330.39826 246.92615 -380.48629 0 1154600 -380.4866 -380.4866 3.205184 5.4325921 2.7882288 1.3947311 -380.4866 0 1154700 -380.4866 -380.4866 2.6846197 4.8880996 3.3133048 -0.14754527 -380.4866 0 1154800 -380.4866 -380.4866 -0.50927444 -0.49798976 -0.49464611 -0.53518746 -380.4866 0 1154900 -380.4866 -380.4866 0.012275514 -0.011457623 -0.047009912 0.095294076 -380.4866 0 1154965 -380.4866 -380.4866 0.00011445832 0.0032332527 -0.0060524352 0.0031625575 -380.4866 0 Loop time of 0.785435 on 1 procs for 458 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.486286751 -380.486604717 -380.486604717 Force two-norm initial, final = 0.488957 6.97897e-06 Force max component initial, final = 0.327689 5.28738e-06 Final line search alpha, max atom move = 1 5.28738e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69282 | 0.69282 | 0.69282 | 0.0 | 88.21 Neigh | 0.020471 | 0.020471 | 0.020471 | 0.0 | 2.61 Comm | 0.018374 | 0.018374 | 0.018374 | 0.0 | 2.34 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.06 Other | | 0.05319 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1154965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154965 -380.44381 -380.44381 63.969706 219.99412 -319.22877 291.14376 -380.44381 0 1155000 -380.44416 -380.44416 -13.840275 -31.741027 -30.358457 20.578658 -380.44416 0 1155100 -380.44419 -380.44419 -1.248496 -0.68367532 -2.7347915 -0.32702115 -380.44419 0 1155200 -380.44419 -380.44419 -0.56959867 -1.2670303 0.9151412 -1.3569069 -380.44419 0 1155300 -380.44419 -380.44419 -0.22842978 0.36325547 -0.72122666 -0.32731815 -380.44419 0 1155373 -380.44419 -380.44419 -0.015762285 -0.018848135 -0.014628395 -0.013810325 -380.44419 0 Loop time of 0.727335 on 1 procs for 408 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 = -380.443808359 -380.44418605 -380.44418605 Force two-norm initial, final = 0.426468 2.46789e-05 Force max component initial, final = 0.278799 1.64599e-05 Final line search alpha, max atom move = 1 1.64599e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61928 | 0.61928 | 0.61928 | 0.0 | 85.14 Neigh | 0.041902 | 0.041902 | 0.041902 | 0.0 | 5.76 Comm | 0.017889 | 0.017889 | 0.017889 | 0.0 | 2.46 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.01 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.06 Other | | 0.04776 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155373 -380.37945 -380.37945 49.245655 81.75316 -266.39188 332.37569 -380.37945 0 1155400 -380.37986 -380.37986 42.816134 41.981748 68.657193 17.809462 -380.37986 0 1155500 -380.37989 -380.37989 -3.3737708 0.91521916 -4.9672959 -6.0692355 -380.37989 0 1155600 -380.37989 -380.37989 -0.20980804 -0.24185124 -1.1541899 0.76661702 -380.37989 0 1155700 -380.37989 -380.37989 0.010409824 0.0079994579 0.0046652788 0.018564734 -380.37989 0 1155800 -380.37989 -380.37989 -2.8699824e-08 4.8351866e-06 9.1517326e-06 -1.4073019e-05 -380.37989 0 1155900 -380.37989 -380.37989 -5.7236317e-08 -8.0907394e-08 1.2149586e-07 -2.1229742e-07 -380.37989 0 1155998 -380.37989 -380.37989 1.8624246e-09 -2.7184195e-09 -4.2719653e-09 1.2577659e-08 -380.37989 0 Loop time of 1.06949 on 1 procs for 625 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.379450269 -380.37989399 -380.37989399 Force two-norm initial, final = 0.383405 1.26096e-11 Force max component initial, final = 0.290302 1.0984e-11 Final line search alpha, max atom move = 1 1.0984e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94521 | 0.94521 | 0.94521 | 0.0 | 88.38 Neigh | 0.025436 | 0.025436 | 0.025436 | 0.0 | 2.38 Comm | 0.024929 | 0.024929 | 0.024929 | 0.0 | 2.33 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.05 Other | | 0.07322 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1155998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155998 -380.29564 -380.29564 31.298469 -58.146363 -200.3897 352.43147 -380.29564 0 1156000 -380.29569 -380.29569 35.576674 51.870026 51.331932 3.5280657 -380.29569 0 1156100 -380.29612 -380.29612 -1.1269898 -0.64148762 0.09412199 -2.8336037 -380.29612 0 1156200 -380.29613 -380.29613 0.86901419 -1.4243604 1.697471 2.333932 -380.29613 0 1156300 -380.29613 -380.29613 -0.09974043 0.1494279 -0.18235214 -0.26629705 -380.29613 0 1156400 -380.29613 -380.29613 -0.010710721 0.021686788 -0.010108792 -0.043710158 -380.29613 0 1156500 -380.29613 -380.29613 0.0043900407 0.0077136093 0.0059278597 -0.00047134687 -380.29613 0 1156600 -380.29613 -380.29613 0.00013230955 0.00013924798 0.00010049292 0.00015718775 -380.29613 0 1156700 -380.29613 -380.29613 9.7619096e-07 4.9115412e-07 9.3079933e-07 1.5066194e-06 -380.29613 0 1156800 -380.29613 -380.29613 -1.6166447e-09 -2.5130389e-09 -5.5381561e-09 3.2012609e-09 -380.29613 0 1156814 -380.29613 -380.29613 8.2841779e-10 5.8989411e-09 1.828191e-09 -5.2418788e-09 -380.29613 0 Loop time of 1.38492 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 = -380.295639167 -380.296125795 -380.296125795 Force two-norm initial, final = 0.36383 9.80289e-12 Force max component initial, final = 0.307838 5.15304e-12 Final line search alpha, max atom move = 1 5.15304e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2369 | 1.2369 | 1.2369 | 0.0 | 89.31 Neigh | 0.020596 | 0.020596 | 0.020596 | 0.0 | 1.49 Comm | 0.03179 | 0.03179 | 0.03179 | 0.0 | 2.30 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.05 Other | | 0.09467 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156814 -380.19469 -380.19469 15.50656 -186.02924 -139.05842 371.60734 -380.19469 0 1156900 -380.19528 -380.19528 4.0761861 7.5839499 -4.970989 9.6155974 -380.19528 0 1157000 -380.19529 -380.19529 -0.21996644 2.0305045 -0.040175921 -2.6502279 -380.19529 0 1157100 -380.19529 -380.19529 0.078352308 -1.5281116 0.042562632 1.7206058 -380.19529 0 1157200 -380.19529 -380.19529 -0.067263002 0.27367577 0.018719631 -0.49418441 -380.19529 0 1157300 -380.19529 -380.19529 0.00021551239 -0.0007087231 -0.00010371603 0.0014589763 -380.19529 0 1157400 -380.19529 -380.19529 -1.6984557e-05 -6.0812467e-05 -7.3633328e-05 8.3492125e-05 -380.19529 0 1157500 -380.19529 -380.19529 -2.2879001e-05 -3.4265448e-05 -3.9092279e-05 4.7207231e-06 -380.19529 0 1157600 -380.19529 -380.19529 4.0702699e-09 1.6210751e-08 1.0571999e-08 -1.4571941e-08 -380.19529 0 1157616 -380.19529 -380.19529 1.110693e-08 1.7392588e-08 1.6310196e-08 -3.8199493e-10 -380.19529 0 Loop time of 1.3091 on 1 procs for 802 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.194691161 -380.19528817 -380.19528817 Force two-norm initial, final = 0.390699 2.73047e-11 Force max component initial, final = 0.324603 1.51952e-11 Final line search alpha, max atom move = 1 1.51952e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1623 | 1.1623 | 1.1623 | 0.0 | 88.78 Neigh | 0.030577 | 0.030577 | 0.030577 | 0.0 | 2.34 Comm | 0.029908 | 0.029908 | 0.029908 | 0.0 | 2.28 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.06 Other | | 0.0854 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1157616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157616 -380.07898 -380.07898 2.4928308 -310.28937 -96.501886 414.26975 -380.07898 0 1157700 -380.0799 -380.0799 7.2552952 14.582557 3.8469199 3.3364083 -380.0799 0 1157800 -380.0799 -380.0799 1.8069325 3.5631448 -0.042288188 1.8999409 -380.0799 0 1157900 -380.0799 -380.0799 0.040036086 -0.61683444 0.053219707 0.68372299 -380.0799 0 1158000 -380.0799 -380.0799 -0.0043866676 -0.0039673488 -0.00864828 -0.00054437398 -380.0799 0 1158063 -380.0799 -380.0799 -7.1097539e-06 -0.0001036904 -5.7578962e-05 0.0001399401 -380.0799 0 Loop time of 0.806255 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 = -380.078982408 -380.079900768 -380.079900768 Force two-norm initial, final = 0.470881 2.99327e-07 Force max component initial, final = 0.361882 1.22218e-07 Final line search alpha, max atom move = 1 1.22218e-07 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68096 | 0.68096 | 0.68096 | 0.0 | 84.46 Neigh | 0.053378 | 0.053378 | 0.053378 | 0.0 | 6.62 Comm | 0.019929 | 0.019929 | 0.019929 | 0.0 | 2.47 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.05 Other | | 0.05148 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1158063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158063 -379.95157 -379.95157 -14.06353 -436.97753 -72.957737 467.74468 -379.95157 0 1158100 -379.95296 -379.95296 -7.7631898 -3.7161572 -17.510401 -2.063011 -379.95296 0 1158200 -379.95303 -379.95303 0.069638922 0.28577983 0.22646011 -0.30332318 -379.95303 0 1158300 -379.95303 -379.95303 0.22575548 0.25993695 0.29851863 0.11881087 -379.95303 0 1158400 -379.95303 -379.95303 -0.0275068 -0.043221112 -0.024854598 -0.014444688 -379.95303 0 1158500 -379.95303 -379.95303 2.2361722e-05 -5.317519e-05 -0.00010866582 0.00022892618 -379.95303 0 1158600 -379.95303 -379.95303 1.2484081e-07 2.4538966e-07 2.4600852e-07 -1.1687574e-07 -379.95303 0 1158700 -379.95303 -379.95303 -5.1483624e-08 -1.3104123e-07 3.2267668e-08 -5.5677308e-08 -379.95303 0 1158710 -379.95303 -379.95303 -7.4039112e-09 -7.6810523e-09 -8.0849962e-09 -6.4456852e-09 -379.95303 0 Loop time of 1.12073 on 1 procs for 647 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.951569878 -379.953030835 -379.953030835 Force two-norm initial, final = 0.577402 1.55575e-11 Force max component initial, final = 0.408608 7.06262e-12 Final line search alpha, max atom move = 1 7.06262e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98509 | 0.98509 | 0.98509 | 0.0 | 87.90 Neigh | 0.033952 | 0.033952 | 0.033952 | 0.0 | 3.03 Comm | 0.026135 | 0.026135 | 0.026135 | 0.0 | 2.33 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.06 Other | | 0.07472 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 1158710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158710 -380.00753 -380.00753 19.447625 -0.10857388 237.47999 -179.02854 -380.00753 0 1158800 -380.00774 -380.00774 0.75568821 0.011834487 -3.1914152 5.4466453 -380.00774 0 1158900 -380.00774 -380.00774 -1.1920981 -0.91572361 -0.60721463 -2.0533562 -380.00774 0 1159000 -380.00774 -380.00774 -0.37361709 -0.44404757 0.15894897 -0.83575266 -380.00774 0 1159100 -380.00774 -380.00774 0.10740198 -0.0078005963 0.25361197 0.076394565 -380.00774 0 1159200 -380.00774 -380.00774 0.00039209407 0.0017440748 0.00011314092 -0.00068093348 -380.00774 0 1159300 -380.00774 -380.00774 0.00071290259 0.00026509049 0.0011550037 0.00071861356 -380.00774 0 1159400 -380.00774 -380.00774 3.7880363e-06 1.2944888e-05 -2.2412556e-05 2.0831776e-05 -380.00774 0 1159500 -380.00774 -380.00774 -4.9348354e-09 -1.8329157e-08 -2.5396436e-08 2.8921086e-08 -380.00774 0 1159584 -380.00774 -380.00774 3.3597603e-09 3.7811525e-09 6.2570697e-09 4.1058808e-11 -380.00774 0 Loop time of 1.49936 on 1 procs for 874 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.007528752 -380.00774463 -380.00774463 Force two-norm initial, final = 0.264456 7.17957e-12 Force max component initial, final = 0.207463 5.46548e-12 Final line search alpha, max atom move = 1 5.46548e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3424 | 1.3424 | 1.3424 | 0.0 | 89.53 Neigh | 0.019123 | 0.019123 | 0.019123 | 0.0 | 1.28 Comm | 0.034037 | 0.034037 | 0.034037 | 0.0 | 2.27 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.06 Other | | 0.1028 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 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 : 1159584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159584 -379.88166 -379.88166 11.77256 -449.23521 7.95255 476.60033 -379.88166 0 1159600 -379.88316 -379.88316 14.977601 6.6891004 33.813501 4.430203 -379.88316 0 1159700 -379.8833 -379.8833 -0.40446465 -1.4860847 -0.74898505 1.0216759 -379.8833 0 1159800 -379.8833 -379.8833 0.56585268 0.4544973 -0.50078242 1.7438432 -379.8833 0 1159900 -379.8833 -379.8833 0.018059559 0.021730917 0.057452034 -0.025004274 -379.8833 0 1160000 -379.8833 -379.8833 0.034793991 0.027879527 0.014598489 0.061903957 -379.8833 0 1160100 -379.8833 -379.8833 0.00072777644 0.0010173529 0.00056613859 0.00059983783 -379.8833 0 1160200 -379.8833 -379.8833 5.4081956e-05 8.5869135e-05 1.6595533e-05 5.97812e-05 -379.8833 0 1160300 -379.8833 -379.8833 -3.0327753e-08 -3.2400989e-07 -4.1872091e-07 6.5174754e-07 -379.8833 0 1160400 -379.8833 -379.8833 -5.9780352e-08 -5.0699877e-08 -2.4291708e-08 -1.0434947e-07 -379.8833 0 1160485 -379.8833 -379.8833 1.1416629e-08 1.8993687e-08 1.1344982e-08 3.9112182e-09 -379.8833 0 Loop time of 1.53497 on 1 procs for 901 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.881663288 -379.8832983 -379.8832983 Force two-norm initial, final = 0.588674 2.2987e-11 Force max component initial, final = 0.416359 1.65991e-11 Final line search alpha, max atom move = 1 1.65991e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3641 | 1.3641 | 1.3641 | 0.0 | 88.87 Neigh | 0.032007 | 0.032007 | 0.032007 | 0.0 | 2.09 Comm | 0.035232 | 0.035232 | 0.035232 | 0.0 | 2.30 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.06 Other | | 0.1025 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 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 : 1160485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160485 -379.75492 -379.75492 77.009082 -359.81617 64.123728 526.71969 -379.75492 0 1160500 -379.75689 -379.75689 16.916882 8.829214 15.072254 26.849177 -379.75689 0 1160600 -379.7571 -379.7571 0.42659387 -1.7535854 4.6808876 -1.6475205 -379.7571 0 1160700 -379.75711 -379.75711 0.23793728 -0.84911855 0.13217071 1.4307597 -379.75711 0 1160800 -379.75711 -379.75711 -0.081610351 -0.076071256 -0.42647719 0.25771739 -379.75711 0 1160900 -379.75711 -379.75711 -0.032517418 -0.042781961 -0.052601116 -0.0021691779 -379.75711 0 1161000 -379.75711 -379.75711 -0.0068498773 -0.0084100572 -0.008353636 -0.0037859388 -379.75711 0 1161100 -379.75711 -379.75711 -0.00028677832 -0.00047917818 -0.00047396021 9.2803421e-05 -379.75711 0 1161200 -379.75711 -379.75711 9.3131857e-07 3.0067332e-05 -2.9743482e-05 2.4701062e-06 -379.75711 0 1161260 -379.75711 -379.75711 4.1650452e-08 4.3177358e-08 4.2551443e-08 3.9222556e-08 -379.75711 0 Loop time of 1.36901 on 1 procs for 775 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.754919226 -379.757109355 -379.757109355 Force two-norm initial, final = 0.582187 7.84644e-11 Force max component initial, final = 0.460171 3.77371e-11 Final line search alpha, max atom move = 1 3.77371e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2007 | 1.2007 | 1.2007 | 0.0 | 87.70 Neigh | 0.043793 | 0.043793 | 0.043793 | 0.0 | 3.20 Comm | 0.032013 | 0.032013 | 0.032013 | 0.0 | 2.34 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.06 Other | | 0.09159 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35891 ave 35891 max 35891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35891 Ave neighs/atom = 309.405 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161260 -379.63632 -379.63632 156.04433 -211.05521 119.71409 559.47411 -379.63632 0 1161300 -379.63879 -379.63879 8.8988168 0.37555907 -35.822321 62.143212 -379.63879 0 1161400 -379.63889 -379.63889 0.54910603 -4.2283942 6.7989221 -0.92320984 -379.63889 0 1161500 -379.63889 -379.63889 -0.79352545 -1.3659202 0.081545763 -1.0962019 -379.63889 0 1161600 -379.63889 -379.63889 -0.077924601 -0.062602854 -0.10386642 -0.067304526 -379.63889 0 1161700 -379.63889 -379.63889 0.00049954163 0.00046114098 -0.0015009686 0.0025384525 -379.63889 0 1161800 -379.63889 -379.63889 0.00017193899 0.0010006878 1.6640994e-05 -0.00050151185 -379.63889 0 1161900 -379.63889 -379.63889 -1.1819326e-05 -1.7415058e-05 -1.0835535e-05 -7.2073852e-06 -379.63889 0 1162000 -379.63889 -379.63889 -5.4766204e-09 -5.3770126e-08 -3.7872964e-08 7.5213229e-08 -379.63889 0 1162100 -379.63889 -379.63889 8.2335758e-09 1.4907632e-08 5.2004855e-08 -4.221176e-08 -379.63889 0 1162200 -379.63889 -379.63889 1.3649523e-09 -1.9835237e-09 2.1595159e-09 3.9188647e-09 -379.63889 0 1162206 -379.63889 -379.63889 7.268842e-10 -1.5032349e-09 5.8292045e-09 -2.145317e-09 -379.63889 0 Loop time of 1.70303 on 1 procs for 946 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.636322615 -379.638889782 -379.638889782 Force two-norm initial, final = 0.558362 5.81785e-12 Force max component initial, final = 0.488854 5.09404e-12 Final line search alpha, max atom move = 1 5.09404e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4877 | 1.4877 | 1.4877 | 0.0 | 87.35 Neigh | 0.058855 | 0.058855 | 0.058855 | 0.0 | 3.46 Comm | 0.039932 | 0.039932 | 0.039932 | 0.0 | 2.34 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0010128 | 0.0010128 | 0.0010128 | 0.0 | 0.06 Other | | 0.1153 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35903 ave 35903 max 35903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35903 Ave neighs/atom = 309.509 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 : 1162206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162206 -379.53499 -379.53499 204.3279 -103.32246 154.40494 561.90122 -379.53499 0 1162300 -379.53751 -379.53751 -22.874116 -15.851459 -7.2328588 -45.538031 -379.53751 0 1162400 -379.53753 -379.53753 -2.3641669 -1.8650878 -1.0640139 -4.1633989 -379.53753 0 1162500 -379.53753 -379.53753 -0.25134753 -1.8243147 -0.99123954 2.0615117 -379.53753 0 1162600 -379.53753 -379.53753 -1.1403629 -2.0040501 -0.93463905 -0.48239965 -379.53753 0 1162700 -379.53753 -379.53753 -0.0024391684 0.0038586617 0.0073977481 -0.018573915 -379.53753 0 1162800 -379.53753 -379.53753 -0.0015997658 -0.0019530052 -0.012766828 0.0099205352 -379.53753 0 1162817 -379.53753 -379.53753 0.0011600076 0.0073586453 0.02119518 -0.025073803 -379.53753 0 Loop time of 1.10088 on 1 procs for 611 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.534986895 -379.537526967 -379.537526967 Force two-norm initial, final = 0.540541 3.38787e-05 Force max component initial, final = 0.491089 2.19139e-05 Final line search alpha, max atom move = 1 2.19139e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93903 | 0.93903 | 0.93903 | 0.0 | 85.30 Neigh | 0.062542 | 0.062542 | 0.062542 | 0.0 | 5.68 Comm | 0.026594 | 0.026594 | 0.026594 | 0.0 | 2.42 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.06 Other | | 0.07192 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35891 ave 35891 max 35891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35891 Ave neighs/atom = 309.405 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 : 1162817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162817 -379.45605 -379.45605 159.39174 -172.22395 152.81823 497.58094 -379.45605 0 1162900 -379.45785 -379.45785 -35.949634 -37.635319 -36.676413 -33.53717 -379.45785 0 1163000 -379.45787 -379.45787 -0.34656813 -0.41969353 -0.32966471 -0.29034614 -379.45787 0 1163100 -379.45787 -379.45787 0.026087641 0.14241188 -0.02466511 -0.039483844 -379.45787 0 1163200 -379.45787 -379.45787 0.00031550127 -0.0048423838 0.0037357473 0.0020531404 -379.45787 0 1163255 -379.45787 -379.45787 -5.3618258e-06 -1.8756066e-05 7.0002694e-06 -4.3296803e-06 -379.45787 0 Loop time of 0.825129 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 = -379.456046599 -379.457872202 -379.457872202 Force two-norm initial, final = 0.494774 6.82016e-08 Force max component initial, final = 0.435006 1.6404e-08 Final line search alpha, max atom move = 1 1.6404e-08 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68878 | 0.68878 | 0.68878 | 0.0 | 83.48 Neigh | 0.06165 | 0.06165 | 0.06165 | 0.0 | 7.47 Comm | 0.020597 | 0.020597 | 0.020597 | 0.0 | 2.50 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.06 Other | | 0.05354 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 1163255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163255 -379.39893 -379.39893 59.857888 -323.09752 117.89024 384.78095 -379.39893 0 1163300 -379.39979 -379.39979 -6.2083808 11.276536 -24.4642 -5.4374787 -379.39979 0 1163400 -379.39986 -379.39986 1.8711365 1.0881142 1.570161 2.9551343 -379.39986 0 1163500 -379.39986 -379.39986 0.95031666 0.35661021 1.3171888 1.177151 -379.39986 0 1163600 -379.39986 -379.39986 0.0035768232 0.0027421792 0.0033224949 0.0046657953 -379.39986 0 1163700 -379.39986 -379.39986 9.8887715e-08 1.1043115e-05 -1.350619e-05 2.7597386e-06 -379.39986 0 1163734 -379.39986 -379.39986 -6.2244786e-08 -8.6131908e-07 1.0180156e-06 -3.4343092e-07 -379.39986 0 Loop time of 0.835852 on 1 procs for 479 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.39893013 -379.399857743 -379.399857743 Force two-norm initial, final = 0.457627 5.16169e-09 Force max component initial, final = 0.336483 1.17016e-09 Final line search alpha, max atom move = 1 1.17016e-09 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73044 | 0.73044 | 0.73044 | 0.0 | 87.39 Neigh | 0.029775 | 0.029775 | 0.029775 | 0.0 | 3.56 Comm | 0.019726 | 0.019726 | 0.019726 | 0.0 | 2.36 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.01 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.05 Other | | 0.05534 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 1163734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163734 -379.36402 -379.36402 48.592525 -238.38528 76.319312 307.84354 -379.36402 0 1163800 -379.36447 -379.36447 9.0488592 20.999106 12.392728 -6.2452569 -379.36447 0 1163900 -379.36449 -379.36449 -3.8446871 -5.5294158 0.60054488 -6.6051904 -379.36449 0 1164000 -379.36449 -379.36449 0.69759224 0.87985453 1.1072586 0.10566357 -379.36449 0 1164100 -379.36449 -379.36449 0.26305654 0.48583175 -0.20027424 0.5036121 -379.36449 0 1164200 -379.36449 -379.36449 -0.0019067923 -0.0020599577 0.00042065217 -0.0040810714 -379.36449 0 1164300 -379.36449 -379.36449 -0.00010674037 -0.00024391503 0.00021428598 -0.00029059207 -379.36449 0 1164400 -379.36449 -379.36449 -8.196118e-06 1.3231302e-05 -2.5711255e-06 -3.524853e-05 -379.36449 0 1164500 -379.36449 -379.36449 -1.7089199e-08 1.9320309e-07 -2.6521143e-07 2.074074e-08 -379.36449 0 1164596 -379.36449 -379.36449 4.6348584e-09 3.834645e-09 4.5697518e-09 5.5001782e-09 -379.36449 0 Loop time of 1.50335 on 1 procs for 862 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.364019181 -379.364490636 -379.364490636 Force two-norm initial, final = 0.349999 7.9306e-12 Force max component initial, final = 0.269249 4.81018e-12 Final line search alpha, max atom move = 1 4.81018e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3248 | 1.3248 | 1.3248 | 0.0 | 88.12 Neigh | 0.042962 | 0.042962 | 0.042962 | 0.0 | 2.86 Comm | 0.034591 | 0.034591 | 0.034591 | 0.0 | 2.30 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.06 Other | | 0.09988 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 1164596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164596 -379.35411 -379.35411 78.514178 -27.49652 33.533113 229.50594 -379.35411 0 1164600 -379.35412 -379.35412 -28.721432 -48.388923 -85.824131 48.048757 -379.35412 0 1164700 -379.3543 -379.3543 4.6400668 10.191866 1.981927 1.7464078 -379.3543 0 1164800 -379.3543 -379.3543 3.8415349 4.2737764 3.4712643 3.779564 -379.3543 0 1164900 -379.3543 -379.3543 0.081168254 -1.1853826 0.36113489 1.0677525 -379.3543 0 1165000 -379.3543 -379.3543 0.17679307 0.23903202 0.28671972 0.0046274704 -379.3543 0 1165100 -379.3543 -379.3543 -0.054793395 -0.08539496 0.13880355 -0.21778878 -379.3543 0 1165200 -379.3543 -379.3543 0.11137912 0.11132856 0.063991663 0.15881713 -379.3543 0 1165300 -379.3543 -379.3543 -0.00049440074 0.27109953 -0.15423788 -0.11834484 -379.3543 0 1165400 -379.3543 -379.3543 0.0050529561 0.0067990488 0.0062438948 0.0021159247 -379.3543 0 1165500 -379.3543 -379.3543 1.2673911e-06 1.3425894e-06 4.9810844e-06 -2.5215004e-06 -379.3543 0 1165583 -379.3543 -379.3543 -4.4025051e-08 -2.6579906e-08 2.2858064e-08 -1.2835331e-07 -379.3543 0 Loop time of 1.72373 on 1 procs for 987 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.354107825 -379.354300152 -379.354300152 Force two-norm initial, final = 0.205843 1.34276e-10 Force max component initial, final = 0.20076 1.12274e-10 Final line search alpha, max atom move = 1 1.12274e-10 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5469 | 1.5469 | 1.5469 | 0.0 | 89.74 Neigh | 0.019748 | 0.019748 | 0.019748 | 0.0 | 1.15 Comm | 0.038556 | 0.038556 | 0.038556 | 0.0 | 2.24 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.06 Other | | 0.1173 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 27 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 : 1165583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165583 -379.36992 -379.36992 89.360669 178.16353 -14.815598 104.73408 -379.36992 0 1165600 -379.36996 -379.36996 4.6608697 5.2308356 5.6479798 3.1037938 -379.36996 0 1165700 -379.36997 -379.36997 -4.4750722 -6.6674166 -1.5345055 -5.2232947 -379.36997 0 1165800 -379.36998 -379.36998 -0.33647794 -0.39403583 -0.27648012 -0.33891787 -379.36998 0 1165900 -379.36998 -379.36998 -0.067202558 -0.04510735 0.1541245 -0.31062483 -379.36998 0 1166000 -379.36998 -379.36998 -0.0002804703 -0.0018323046 7.9921272e-05 0.00091097245 -379.36998 0 1166100 -379.36998 -379.36998 2.7654876e-05 -5.0502337e-06 0.00010405731 -1.6042451e-05 -379.36998 0 1166200 -379.36998 -379.36998 -4.1723394e-06 -8.5428521e-06 -4.6825439e-06 7.0837775e-07 -379.36998 0 1166300 -379.36998 -379.36998 8.4481068e-08 2.2059757e-07 1.7679649e-07 -1.4395086e-07 -379.36998 0 1166400 -379.36998 -379.36998 -1.8938245e-10 3.6506515e-09 -8.9117216e-10 -3.3276267e-09 -379.36998 0 1166402 -379.36998 -379.36998 -4.2712472e-09 -8.742642e-09 -5.314738e-09 1.2436384e-09 -379.36998 0 Loop time of 1.40671 on 1 procs for 819 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.369922908 -379.369975787 -379.369975787 Force two-norm initial, final = 0.182139 9.63084e-12 Force max component initial, final = 0.155868 7.64838e-12 Final line search alpha, max atom move = 1 7.64838e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.27 | 1.27 | 1.27 | 0.0 | 90.28 Neigh | 0.0094435 | 0.0094435 | 0.0094435 | 0.0 | 0.67 Comm | 0.03115 | 0.03115 | 0.03115 | 0.0 | 2.21 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.06 Other | | 0.09511 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 1166402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166402 -379.40963 -379.40963 40.819513 285.32422 -72.242112 -90.623572 -379.40963 0 1166500 -379.40989 -379.40989 11.333039 8.9058386 15.117742 9.9755364 -379.40989 0 1166600 -379.4099 -379.4099 -0.16093887 -0.026618373 0.23535361 -0.69155184 -379.4099 0 1166700 -379.4099 -379.4099 0.020534083 0.027994684 -0.008897273 0.042504838 -379.4099 0 1166800 -379.4099 -379.4099 0.00070529543 0.021186379 -0.029775016 0.010704523 -379.4099 0 1166838 -379.4099 -379.4099 0.0016350652 0.0016947431 -0.010634343 0.013844796 -379.4099 0 Loop time of 0.812964 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 = -379.409625612 -379.409897375 -379.409897375 Force two-norm initial, final = 0.273307 1.61672e-05 Force max component initial, final = 0.249635 1.21139e-05 Final line search alpha, max atom move = 1 1.21139e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68239 | 0.68239 | 0.68239 | 0.0 | 83.94 Neigh | 0.058722 | 0.058722 | 0.058722 | 0.0 | 7.22 Comm | 0.020027 | 0.020027 | 0.020027 | 0.0 | 2.46 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.05 Other | | 0.05129 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 82 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 : 1166838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166838 -379.47169 -379.47169 -97.294512 191.56738 -125.73933 -357.71159 -379.47169 0 1166900 -379.47295 -379.47295 1.7226912 15.209776 6.5023602 -16.544063 -379.47295 0 1167000 -379.47302 -379.47302 1.0982703 1.279643 0.14388458 1.8712833 -379.47302 0 1167100 -379.47302 -379.47302 1.8765179 2.9693601 2.3614969 0.2986968 -379.47302 0 1167200 -379.47302 -379.47302 -0.02973507 -0.044442105 -0.023327592 -0.021435513 -379.47302 0 1167300 -379.47302 -379.47302 -0.00014739486 -0.0028339416 0.0018127642 0.00057899286 -379.47302 0 1167400 -379.47302 -379.47302 -4.5007044e-06 -3.4846888e-06 -4.2402276e-06 -5.7771969e-06 -379.47302 0 1167436 -379.47302 -379.47302 -2.373801e-09 1.5146128e-07 5.0300049e-08 -2.0888273e-07 -379.47302 0 Loop time of 1.07022 on 1 procs for 598 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.471691201 -379.473024818 -379.473024818 Force two-norm initial, final = 0.383821 3.74305e-10 Force max component initial, final = 0.312954 1.82755e-10 Final line search alpha, max atom move = 1 1.82755e-10 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92621 | 0.92621 | 0.92621 | 0.0 | 86.54 Neigh | 0.049274 | 0.049274 | 0.049274 | 0.0 | 4.60 Comm | 0.025293 | 0.025293 | 0.025293 | 0.0 | 2.36 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.06 Other | | 0.06872 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1167436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167436 -379.55903 -379.55903 -250.78007 1.4674418 -142.01931 -611.78834 -379.55903 0 1167500 -379.56206 -379.56206 3.3047125 -5.2370013 -4.4040733 19.555212 -379.56206 0 1167600 -379.56216 -379.56216 0.075774037 2.3349181 2.0837551 -4.191351 -379.56216 0 1167700 -379.56216 -379.56216 -1.4340136 -2.3702144 -2.642043 0.71021648 -379.56216 0 1167800 -379.56216 -379.56216 -0.44656617 -0.31774484 0.00036708616 -1.0223207 -379.56216 0 1167900 -379.56216 -379.56216 -0.034972765 -0.10087489 -0.026862271 0.022818868 -379.56216 0 1168000 -379.56216 -379.56216 -0.036617963 -0.035450672 -0.0088549663 -0.065548251 -379.56216 0 1168100 -379.56216 -379.56216 0.00091200993 -0.0010344029 -0.00032616428 0.004096597 -379.56216 0 1168200 -379.56216 -379.56216 -4.6989261e-05 0.00089987504 -0.00086608418 -0.00017475865 -379.56216 0 1168300 -379.56216 -379.56216 -5.0321306e-08 -6.241918e-08 -8.3101739e-08 -5.4429994e-09 -379.56216 0 1168400 -379.56216 -379.56216 1.31281e-08 2.4941584e-08 1.2511756e-08 1.9309604e-09 -379.56216 0 1168401 -379.56216 -379.56216 -3.7899035e-09 -2.1093669e-08 -1.8718933e-09 1.1595852e-08 -379.56216 0 Loop time of 1.75175 on 1 procs for 965 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.559028733 -379.562158391 -379.562158391 Force two-norm initial, final = 0.569157 2.91348e-11 Force max component initial, final = 0.535111 1.84415e-11 Final line search alpha, max atom move = 1 1.84415e-11 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5382 | 1.5382 | 1.5382 | 0.0 | 87.81 Neigh | 0.056744 | 0.056744 | 0.056744 | 0.0 | 3.24 Comm | 0.040261 | 0.040261 | 0.040261 | 0.0 | 2.30 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.06 Other | | 0.1154 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 1168401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168401 -379.67336 -379.67336 -262.44648 47.19317 -120.95429 -713.57833 -379.67336 0 1168500 -379.67721 -379.67721 3.7550972 2.6786131 5.2136282 3.3730504 -379.67721 0 1168600 -379.67721 -379.67721 -0.21649313 -1.4919909 -0.0059241605 0.84843567 -379.67721 0 1168700 -379.67721 -379.67721 -0.69117657 0.17843816 -0.6987189 -1.553249 -379.67721 0 1168800 -379.67721 -379.67721 0.003116725 -0.010638316 -0.00091269427 0.020901185 -379.67721 0 1168900 -379.67721 -379.67721 -0.0020467349 -0.0018976064 -0.0022549657 -0.0019876326 -379.67721 0 1169000 -379.67721 -379.67721 0.00016591459 0.00023460477 -0.0002985643 0.00056170331 -379.67721 0 1169100 -379.67721 -379.67721 1.383663e-05 1.0413391e-05 5.3910306e-05 -2.2813808e-05 -379.67721 0 1169200 -379.67721 -379.67721 2.0103271e-08 -4.6233522e-08 6.180197e-08 4.4741365e-08 -379.67721 0 1169300 -379.67721 -379.67721 -3.8756856e-08 -5.3754114e-08 -4.6596901e-08 -1.5919552e-08 -379.67721 0 1169400 -379.67721 -379.67721 2.9843587e-09 1.0776111e-10 8.1945054e-09 6.5080951e-10 -379.67721 0 1169412 -379.67721 -379.67721 1.9874897e-09 2.3354608e-09 4.4121015e-10 3.185798e-09 -379.67721 0 Loop time of 1.84306 on 1 procs for 1011 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.673361682 -379.677212931 -379.677212931 Force two-norm initial, final = 0.657772 4.51121e-12 Force max component initial, final = 0.623877 2.78544e-12 Final line search alpha, max atom move = 1 2.78544e-12 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6202 | 1.6202 | 1.6202 | 0.0 | 87.91 Neigh | 0.0581 | 0.0581 | 0.0581 | 0.0 | 3.15 Comm | 0.041991 | 0.041991 | 0.041991 | 0.0 | 2.28 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.01 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.05 Other | | 0.1216 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35903 ave 35903 max 35903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35903 Ave neighs/atom = 309.509 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 : 1169412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169412 -379.80711 -379.80711 -167.04394 247.95957 -73.508048 -675.58335 -379.80711 0 1169500 -379.81034 -379.81034 6.8311051 3.9570897 -0.49873817 17.034964 -379.81034 0 1169600 -379.81038 -379.81038 -2.5553484 -2.7750109 -1.9543039 -2.9367303 -379.81038 0 1169700 -379.81038 -379.81038 -0.26717605 -0.42331313 -0.60780464 0.22958964 -379.81038 0 1169800 -379.81038 -379.81038 -0.016458977 -0.010339583 -0.012666322 -0.026371025 -379.81038 0 1169887 -379.81038 -379.81038 0.00031084494 0.0024260104 0.0052043202 -0.0066977958 -379.81038 0 Loop time of 0.891094 on 1 procs for 475 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.80711466 -379.810381822 -379.810381822 Force two-norm initial, final = 0.655521 7.89791e-06 Force max component initial, final = 0.590416 5.85425e-06 Final line search alpha, max atom move = 1 5.85425e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74799 | 0.74799 | 0.74799 | 0.0 | 83.94 Neigh | 0.064547 | 0.064547 | 0.064547 | 0.0 | 7.24 Comm | 0.022108 | 0.022108 | 0.022108 | 0.0 | 2.48 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.05 Other | | 0.05583 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1169887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169887 -379.94734 -379.94734 -45.635457 441.052 -13.539545 -564.41882 -379.94734 0 1169900 -379.94922 -379.94922 -227.25309 -227.946 -173.29299 -280.52029 -379.94922 0 1170000 -379.94956 -379.94956 -14.497577 -19.093494 -42.289568 17.890331 -379.94956 0 1170100 -379.94959 -379.94959 -0.1504875 -0.19343619 -0.82872498 0.57069869 -379.94959 0 1170200 -379.94959 -379.94959 0.73955034 -0.11926638 0.52867168 1.8092457 -379.94959 0 1170300 -379.94959 -379.94959 -0.013934418 0.027541282 0.025189709 -0.094534244 -379.94959 0 1170400 -379.94959 -379.94959 -0.00017979434 -0.0085346993 0.012716681 -0.0047213651 -379.94959 0 1170437 -379.94959 -379.94959 -0.010045286 -0.0027777518 -0.007981442 -0.019376663 -379.94959 0 Loop time of 1.05106 on 1 procs for 550 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.947343615 -379.949589223 -379.949589223 Force two-norm initial, final = 0.644354 1.85016e-05 Force max component initial, final = 0.493134 1.69332e-05 Final line search alpha, max atom move = 1 1.69332e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86514 | 0.86514 | 0.86514 | 0.0 | 82.31 Neigh | 0.09462 | 0.09462 | 0.09462 | 0.0 | 9.00 Comm | 0.026553 | 0.026553 | 0.026553 | 0.0 | 2.53 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.05 Other | | 0.06409 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 132 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 : 1170437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170437 -380.08193 -380.08193 29.95246 501.23287 33.401282 -444.77677 -380.08193 0 1170500 -380.08326 -380.08326 -35.840646 -47.91051 -20.997126 -38.614302 -380.08326 0 1170600 -380.08329 -380.08329 -5.7298564 -4.4565907 -1.0447029 -11.688276 -380.08329 0 1170700 -380.08329 -380.08329 0.0006386729 0.023747686 0.00066826393 -0.022499932 -380.08329 0 1170800 -380.08329 -380.08329 -0.070351669 -0.071907635 -0.078271953 -0.060875418 -380.08329 0 1170900 -380.08329 -380.08329 5.5208137e-05 0.00034994126 0.0003157015 -0.00050001834 -380.08329 0 1171000 -380.08329 -380.08329 -9.689732e-07 -8.7234522e-07 -9.0187682e-07 -1.1326975e-06 -380.08329 0 1171063 -380.08329 -380.08329 6.2460153e-08 6.4140008e-08 3.649832e-08 8.6742132e-08 -380.08329 0 Loop time of 1.20153 on 1 procs for 626 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.081932033 -380.083289312 -380.083289312 Force two-norm initial, final = 0.59895 1.02669e-10 Force max component initial, final = 0.437878 7.57969e-11 Final line search alpha, max atom move = 1 7.57969e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0073 | 1.0073 | 1.0073 | 0.0 | 83.84 Neigh | 0.088973 | 0.088973 | 0.088973 | 0.0 | 7.40 Comm | 0.029307 | 0.029307 | 0.029307 | 0.0 | 2.44 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.05 Other | | 0.07516 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 Neighbor list builds = 122 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171063 -380.20336 -380.20336 29.592073 399.76049 56.361372 -367.34564 -380.20336 0 1171100 -380.20409 -380.20409 14.612262 10.939208 7.6177117 25.279867 -380.20409 0 1171200 -380.20413 -380.20413 -0.24661096 -0.32558341 -0.27748919 -0.13676029 -380.20413 0 1171300 -380.20413 -380.20413 0.0082644899 0.017910171 0.004529948 0.0023533503 -380.20413 0 1171400 -380.20413 -380.20413 0.00076732315 -0.004493629 0.011363054 -0.0045674553 -380.20413 0 1171500 -380.20413 -380.20413 1.4358873e-05 1.0638446e-05 1.6666514e-05 1.577166e-05 -380.20413 0 1171600 -380.20413 -380.20413 8.7340671e-09 -2.0917222e-08 7.6163686e-08 -2.9044263e-08 -380.20413 0 1171626 -380.20413 -380.20413 2.0086468e-08 8.804513e-09 3.0619002e-08 2.0835888e-08 -380.20413 0 Loop time of 0.9944 on 1 procs for 563 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.203358257 -380.204132528 -380.204132528 Force two-norm initial, final = 0.485594 3.36576e-11 Force max component initial, final = 0.349224 2.67497e-11 Final line search alpha, max atom move = 1 2.67497e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87853 | 0.87853 | 0.87853 | 0.0 | 88.35 Neigh | 0.027366 | 0.027366 | 0.027366 | 0.0 | 2.75 Comm | 0.022691 | 0.022691 | 0.022691 | 0.0 | 2.28 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.05 Other | | 0.06515 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1171626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171626 -380.3081 -380.3081 2.7512548 275.20977 97.683322 -364.63933 -380.3081 0 1171700 -380.30865 -380.30865 17.198491 -18.383692 10.64403 59.335136 -380.30865 0 1171800 -380.30866 -380.30866 -0.33186918 -0.83014827 -0.26624345 0.10078419 -380.30866 0 1171900 -380.30866 -380.30866 -0.042364532 0.044951302 -0.0099927545 -0.16205214 -380.30866 0 1172000 -380.30866 -380.30866 -0.006347286 -0.0092378374 -0.0069596133 -0.0028444073 -380.30866 0 1172100 -380.30866 -380.30866 -0.00061069127 -0.00071476589 -0.00034138053 -0.0007759274 -380.30866 0 1172200 -380.30866 -380.30866 5.9705767e-07 8.7772344e-07 4.595994e-07 4.5385016e-07 -380.30866 0 1172300 -380.30866 -380.30866 -7.1430327e-09 -6.6622913e-09 -6.0380749e-09 -8.7287319e-09 -380.30866 0 1172364 -380.30866 -380.30866 -7.2339021e-09 -4.5522938e-09 -3.8447295e-09 -1.3304683e-08 -380.30866 0 Loop time of 1.34812 on 1 procs for 738 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.308098714 -380.308660317 -380.308660317 Force two-norm initial, final = 0.414043 1.32872e-11 Force max component initial, final = 0.31854 1.16251e-11 Final line search alpha, max atom move = 1 1.16251e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1682 | 1.1682 | 1.1682 | 0.0 | 86.65 Neigh | 0.06092 | 0.06092 | 0.06092 | 0.0 | 4.52 Comm | 0.031406 | 0.031406 | 0.031406 | 0.0 | 2.33 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.05 Other | | 0.08678 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 90 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 : 1172364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172364 -380.39464 -380.39464 -27.395134 148.98316 156.99704 -388.16561 -380.39464 0 1172400 -380.39511 -380.39511 8.8965011 2.9651329 0.30559162 23.418779 -380.39511 0 1172500 -380.39518 -380.39518 -6.9428462 -7.6102137 -4.9019014 -8.3164235 -380.39518 0 1172600 -380.39518 -380.39518 0.18090431 0.74838706 0.50216521 -0.70783934 -380.39518 0 1172700 -380.39518 -380.39518 -0.030967647 -0.20645621 0.072481436 0.041071831 -380.39518 0 1172800 -380.39518 -380.39518 0.0012437268 0.00083724053 0.00073723926 0.0021567007 -380.39518 0 1172900 -380.39518 -380.39518 2.2205627e-05 -5.6666357e-05 2.2736207e-05 0.00010054703 -380.39518 0 1173000 -380.39518 -380.39518 5.0313557e-06 5.3131236e-06 4.0333952e-06 5.7475482e-06 -380.39518 0 1173100 -380.39518 -380.39518 -2.5641509e-08 -8.901352e-08 1.5203922e-07 -1.3995023e-07 -380.39518 0 1173116 -380.39518 -380.39518 -3.6162251e-08 -9.8381091e-08 1.8813997e-08 -2.891966e-08 -380.39518 0 Loop time of 1.38519 on 1 procs for 752 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.394638291 -380.395178524 -380.395178524 Force two-norm initial, final = 0.393103 9.3149e-11 Force max component initial, final = 0.339085 8.59268e-11 Final line search alpha, max atom move = 1 8.59268e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1827 | 1.1827 | 1.1827 | 0.0 | 85.38 Neigh | 0.081108 | 0.081108 | 0.081108 | 0.0 | 5.86 Comm | 0.033053 | 0.033053 | 0.033053 | 0.0 | 2.39 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.05 Other | | 0.08744 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35990 ave 35990 max 35990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35990 Ave neighs/atom = 310.259 Neighbor list builds = 114 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173116 -380.46171 -380.46171 -40.713615 18.201345 222.68888 -363.03107 -380.46171 0 1173200 -380.46219 -380.46219 -2.3014648 -1.8235222 -6.8515309 1.7706586 -380.46219 0 1173300 -380.4622 -380.4622 2.3835567 -0.32628055 2.6210696 4.855881 -380.4622 0 1173400 -380.4622 -380.4622 1.9775165 3.4091927 2.3951442 0.12821252 -380.4622 0 1173500 -380.4622 -380.4622 -0.59783711 -0.17641372 -0.72088893 -0.8962087 -380.4622 0 1173600 -380.4622 -380.4622 0.019533165 0.013621428 0.029492796 0.01548527 -380.4622 0 1173700 -380.4622 -380.4622 1.6950096e-05 3.1454132e-05 -2.1781823e-05 4.117798e-05 -380.4622 0 1173747 -380.4622 -380.4622 -3.9064489e-06 -6.6498213e-06 1.782146e-05 -2.2890986e-05 -380.4622 0 Loop time of 1.15116 on 1 procs for 631 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.461713432 -380.462197268 -380.462197268 Force two-norm initial, final = 0.376597 2.63937e-08 Force max component initial, final = 0.317113 1.99992e-08 Final line search alpha, max atom move = 1 1.99992e-08 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98966 | 0.98966 | 0.98966 | 0.0 | 85.97 Neigh | 0.059644 | 0.059644 | 0.059644 | 0.0 | 5.18 Comm | 0.027415 | 0.027415 | 0.027415 | 0.0 | 2.38 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.05 Other | | 0.07369 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36014 ave 36014 max 36014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36014 Ave neighs/atom = 310.466 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 : 1173747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173747 -380.50755 -380.50755 -34.972437 -101.92364 283.03004 -286.02371 -380.50755 0 1173800 -380.50787 -380.50787 0.21970301 -0.41015771 -9.4955744 10.564841 -380.50787 0 1173900 -380.50789 -380.50789 1.0617234 0.87050801 1.2822441 1.032418 -380.50789 0 1174000 -380.50789 -380.50789 -0.010144549 0.053701836 -0.061196853 -0.022938631 -380.50789 0 1174100 -380.50789 -380.50789 -0.0007498022 -0.0031337265 -0.0047102249 0.0055945448 -380.50789 0 1174200 -380.50789 -380.50789 -2.8768237e-05 -4.9668002e-05 -4.4073563e-06 -3.2229353e-05 -380.50789 0 1174300 -380.50789 -380.50789 1.5920269e-08 5.155269e-10 -8.6935569e-08 1.3418085e-07 -380.50789 0 1174382 -380.50789 -380.50789 5.6506254e-09 -2.0178698e-08 2.6160033e-09 3.4514571e-08 -380.50789 0 Loop time of 1.13877 on 1 procs for 635 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.507554303 -380.507893772 -380.507893772 Force two-norm initial, final = 0.365605 3.68343e-11 Force max component initial, final = 0.249832 3.01515e-11 Final line search alpha, max atom move = 1 3.01515e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99167 | 0.99167 | 0.99167 | 0.0 | 87.08 Neigh | 0.046969 | 0.046969 | 0.046969 | 0.0 | 4.12 Comm | 0.026349 | 0.026349 | 0.026349 | 0.0 | 2.31 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.05 Other | | 0.07303 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36026 ave 36026 max 36026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36026 Ave neighs/atom = 310.569 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 : 1174382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174382 -380.53047 -380.53047 -26.004744 -221.01047 319.60535 -176.60911 -380.53047 0 1174400 -380.53064 -380.53064 54.700705 75.678417 30.38213 58.041569 -380.53064 0 1174500 -380.53066 -380.53066 0.0021042542 -0.14559215 0.47093498 -0.31903007 -380.53066 0 1174600 -380.53066 -380.53066 -0.2683357 0.99316753 -1.0132902 -0.78488444 -380.53066 0 1174700 -380.53066 -380.53066 -0.00326368 -0.015220165 -0.016467945 0.02189707 -380.53066 0 1174800 -380.53066 -380.53066 -0.00035832762 -0.00016911449 -0.00063742729 -0.00026844108 -380.53066 0 1174900 -380.53066 -380.53066 -1.0655958e-06 3.8004696e-06 -3.781712e-06 -3.2155449e-06 -380.53066 0 1174945 -380.53066 -380.53066 1.1334208e-07 -6.8067546e-07 3.9361707e-07 6.2708463e-07 -380.53066 0 Loop time of 0.985112 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 = -380.530473181 -380.530664132 -380.530664132 Force two-norm initial, final = 0.374394 1.23105e-09 Force max component initial, final = 0.279151 5.946e-10 Final line search alpha, max atom move = 1 5.946e-10 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88019 | 0.88019 | 0.88019 | 0.0 | 89.35 Neigh | 0.017573 | 0.017573 | 0.017573 | 0.0 | 1.78 Comm | 0.021818 | 0.021818 | 0.021818 | 0.0 | 2.21 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.05 Other | | 0.06486 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36026 ave 36026 max 36026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36026 Ave neighs/atom = 310.569 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 : 1174945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174945 -380.52944 -380.52944 -28.856423 -327.0305 308.46076 -67.999527 -380.52944 0 1175000 -380.52955 -380.52955 6.0236007 2.4562882 1.8367326 13.777781 -380.52955 0 1175100 -380.52955 -380.52955 3.5350996 3.0755601 3.7351641 3.7945746 -380.52955 0 1175200 -380.52955 -380.52955 0.0087964844 -0.051127634 0.17307567 -0.095558582 -380.52955 0 1175300 -380.52955 -380.52955 -0.09750172 -0.103696 -0.097279054 -0.091530105 -380.52955 0 1175400 -380.52955 -380.52955 0.00016910217 -0.0005094513 0.001036129 -1.9371192e-05 -380.52955 0 1175500 -380.52955 -380.52955 0.00029215381 -7.1701137e-05 0.00018066241 0.00076750017 -380.52955 0 1175600 -380.52955 -380.52955 2.6573054e-06 2.2270981e-07 1.4034102e-06 6.3457961e-06 -380.52955 0 1175700 -380.52955 -380.52955 3.0778332e-08 -1.5175738e-09 -1.4738322e-08 1.0859089e-07 -380.52955 0 1175800 -380.52955 -380.52955 2.3588775e-09 2.2856743e-09 4.6780534e-09 1.1290483e-10 -380.52955 0 1175829 -380.52955 -380.52955 -3.3282277e-09 6.2152439e-10 4.826238e-09 -1.5432446e-08 -380.52955 0 Loop time of 1.54929 on 1 procs for 884 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.529438002 -380.529553013 -380.529553013 Force two-norm initial, final = 0.397871 1.42608e-11 Force max component initial, final = 0.285628 1.34788e-11 Final line search alpha, max atom move = 1 1.34788e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3965 | 1.3965 | 1.3965 | 0.0 | 90.14 Neigh | 0.012908 | 0.012908 | 0.012908 | 0.0 | 0.83 Comm | 0.033973 | 0.033973 | 0.033973 | 0.0 | 2.19 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.05 Other | | 0.1049 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36034 ave 36034 max 36034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36034 Ave neighs/atom = 310.638 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 : 1175829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175829 -380.50491 -380.50491 -53.06547 -419.20109 241.99766 18.007021 -380.50491 0 1175900 -380.50501 -380.50501 -0.2409685 1.3830999 0.56597168 -2.671977 -380.50501 0 1176000 -380.50501 -380.50501 -0.085982743 0.14996391 0.92393273 -1.3318449 -380.50501 0 1176100 -380.50501 -380.50501 -0.0037309768 -0.097450213 -0.10503056 0.19128784 -380.50501 0 1176200 -380.50501 -380.50501 -0.10977561 -0.29057506 -0.19781149 0.1590597 -380.50501 0 1176300 -380.50501 -380.50501 0.023717855 -0.018299369 0.044569317 0.044883618 -380.50501 0 1176400 -380.50501 -380.50501 -0.0027325851 0.012661924 -0.0045924962 -0.016267183 -380.50501 0 1176500 -380.50501 -380.50501 -0.0016105547 0.0023697916 -0.0053335084 -0.0018679472 -380.50501 0 1176600 -380.50501 -380.50501 -1.1892838e-06 0.00015188548 -0.00017805845 2.2605117e-05 -380.50501 0 1176691 -380.50501 -380.50501 6.7541701e-08 7.2176356e-08 6.7424569e-08 6.3024178e-08 -380.50501 0 Loop time of 1.47911 on 1 procs for 862 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.504906769 -380.50500707 -380.50500707 Force two-norm initial, final = 0.423583 1.07157e-10 Force max component initial, final = 0.36612 6.30528e-11 Final line search alpha, max atom move = 1 6.30528e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3438 | 1.3438 | 1.3438 | 0.0 | 90.85 Neigh | 0.0037315 | 0.0037315 | 0.0037315 | 0.0 | 0.25 Comm | 0.031777 | 0.031777 | 0.031777 | 0.0 | 2.15 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.06 Other | | 0.09878 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 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 : 1176691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176691 -380.45886 -380.45886 -40.097122 -433.43911 185.74273 127.40502 -380.45886 0 1176700 -380.45896 -380.45896 -13.616742 -14.133456 -13.633874 -13.082896 -380.45896 0 1176800 -380.45897 -380.45897 -0.73048973 -0.80766064 -0.84275826 -0.5410503 -380.45897 0 1176900 -380.45897 -380.45897 0.50226914 0.25269868 0.58727186 0.66683689 -380.45897 0 1176929 -380.45897 -380.45897 -0.086106176 -0.14366073 -0.064820927 -0.049836867 -380.45897 0 Loop time of 0.397376 on 1 procs for 238 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.458864837 -380.45897334 -380.45897334 Force two-norm initial, final = 0.426928 0.000145151 Force max component initial, final = 0.37854 0.000125498 Final line search alpha, max atom move = 1 0.000125498 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.359 | 0.359 | 0.359 | 0.0 | 90.34 Neigh | 0.0037088 | 0.0037088 | 0.0037088 | 0.0 | 0.93 Comm | 0.0085773 | 0.0085773 | 0.0085773 | 0.0 | 2.16 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.05 Other | | 0.02581 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36002 ave 36002 max 36002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36002 Ave neighs/atom = 310.362 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 : 1176929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176929 -380.39455 -380.39455 23.445451 -377.39108 157.46637 290.26106 -380.39455 0 1177000 -380.3948 -380.3948 1.5464523 2.7278259 3.4190376 -1.5075067 -380.3948 0 1177100 -380.3948 -380.3948 1.9688152 1.5513948 2.5268805 1.8281702 -380.3948 0 1177200 -380.3948 -380.3948 -0.020103501 -0.0037397224 -0.020828924 -0.035741857 -380.3948 0 1177300 -380.3948 -380.3948 -0.00015779879 -0.00016109813 -0.0001509952 -0.00016130303 -380.3948 0 1177400 -380.3948 -380.3948 -7.3317793e-06 -6.4363528e-06 -7.1673854e-06 -8.3915997e-06 -380.3948 0 1177487 -380.3948 -380.3948 5.3137349e-08 1.0165834e-07 3.4224129e-08 2.3529575e-08 -380.3948 0 Loop time of 1.01549 on 1 procs for 558 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.394549775 -380.394804721 -380.394804721 Force two-norm initial, final = 0.439641 9.68214e-11 Force max component initial, final = 0.329581 8.88052e-11 Final line search alpha, max atom move = 1 8.88052e-11 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88667 | 0.88667 | 0.88667 | 0.0 | 87.31 Neigh | 0.038062 | 0.038062 | 0.038062 | 0.0 | 3.75 Comm | 0.0237 | 0.0237 | 0.0237 | 0.0 | 2.33 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.06 Other | | 0.06639 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 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 : 1177487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177487 -380.31772 -380.31772 85.802112 -339.67142 131.89396 465.1838 -380.31772 0 1177500 -380.31829 -380.31829 1.9232012 -20.51399 28.334924 -2.0513302 -380.31829 0 1177600 -380.31843 -380.31843 -0.48648211 -0.19014972 -0.38332514 -0.88597147 -380.31843 0 1177700 -380.31843 -380.31843 0.89684332 0.36832078 0.91220717 1.410002 -380.31843 0 1177800 -380.31843 -380.31843 0.024487728 -0.05004301 0.051996585 0.07150961 -380.31843 0 1177900 -380.31843 -380.31843 0.027291606 0.020800302 0.028870836 0.032203679 -380.31843 0 1177950 -380.31843 -380.31843 0.00018682488 0.00023798014 9.2045021e-05 0.00023044948 -380.31843 0 Loop time of 0.815062 on 1 procs for 463 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.317722396 -380.318430581 -380.318430581 Force two-norm initial, final = 0.522284 3.8784e-07 Force max component initial, final = 0.406256 2.07898e-07 Final line search alpha, max atom move = 1 2.07898e-07 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71811 | 0.71811 | 0.71811 | 0.0 | 88.10 Neigh | 0.025286 | 0.025286 | 0.025286 | 0.0 | 3.10 Comm | 0.01853 | 0.01853 | 0.01853 | 0.0 | 2.27 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.06 Other | | 0.05257 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 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 : 1177950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177950 -380.23703 -380.23703 142.89232 -263.86697 121.16093 571.38301 -380.23703 0 1178000 -380.23819 -380.23819 3.1024453 16.526691 -4.7529477 -2.4664078 -380.23819 0 1178100 -380.23823 -380.23823 -2.1276262 1.0965447 -3.6206576 -3.8587659 -380.23823 0 1178200 -380.23823 -380.23823 2.6935256 1.7617365 4.2321315 2.0867089 -380.23823 0 1178300 -380.23823 -380.23823 -0.37229045 -0.058751246 0.29869293 -1.356813 -380.23823 0 1178400 -380.23823 -380.23823 -0.0088983665 -0.053533503 0.024453578 0.0023848253 -380.23823 0 1178490 -380.23823 -380.23823 -0.00046762348 -0.00014522014 0.00023403522 -0.0014916855 -380.23823 0 Loop time of 0.970887 on 1 procs for 540 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.237030159 -380.238234571 -380.238234571 Force two-norm initial, final = 0.570798 1.59689e-06 Force max component initial, final = 0.49903 1.30258e-06 Final line search alpha, max atom move = 1 1.30258e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83382 | 0.83382 | 0.83382 | 0.0 | 85.88 Neigh | 0.051133 | 0.051133 | 0.051133 | 0.0 | 5.27 Comm | 0.023108 | 0.023108 | 0.023108 | 0.0 | 2.38 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.05 Other | | 0.06218 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 1178490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178490 -380.16237 -380.16237 161.26256 -192.87828 119.60492 557.06104 -380.16237 0 1178500 -380.16332 -380.16332 -314.38194 -370.48898 -160.23539 -412.42145 -380.16332 0 1178600 -380.16362 -380.16362 -10.024752 -15.218239 -6.782001 -8.0740166 -380.16362 0 1178700 -380.16363 -380.16363 -0.78424848 -0.62887435 -1.1071899 -0.61668125 -380.16363 0 1178800 -380.16363 -380.16363 -0.31649721 -0.22222111 -0.62085741 -0.10641311 -380.16363 0 1178900 -380.16363 -380.16363 -0.04219739 -0.049138377 -0.036727368 -0.040726426 -380.16363 0 1179000 -380.16363 -380.16363 0.0013926045 0.001210464 0.0014985244 0.0014688252 -380.16363 0 1179100 -380.16363 -380.16363 -1.1281868e-05 6.3614051e-05 -2.3693522e-05 -7.3766132e-05 -380.16363 0 1179200 -380.16363 -380.16363 -7.5656349e-08 -2.6180044e-07 1.0449079e-07 -6.9659396e-08 -380.16363 0 1179300 -380.16363 -380.16363 -1.2954278e-08 -6.7605469e-08 9.7444953e-09 1.8998138e-08 -380.16363 0 1179312 -380.16363 -380.16363 -2.2563178e-08 -1.210316e-08 -2.9905345e-08 -2.5681031e-08 -380.16363 0 Loop time of 1.46478 on 1 procs for 822 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.162374352 -380.163625257 -380.163625257 Force two-norm initial, final = 0.538142 4.46799e-11 Force max component initial, final = 0.486572 2.61243e-11 Final line search alpha, max atom move = 1 2.61243e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2874 | 1.2874 | 1.2874 | 0.0 | 87.89 Neigh | 0.046651 | 0.046651 | 0.046651 | 0.0 | 3.18 Comm | 0.033505 | 0.033505 | 0.033505 | 0.0 | 2.29 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.05 Other | | 0.09626 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 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 : 1179312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179312 -380.09983 -380.09983 65.165102 -298.26471 95.871022 397.88899 -380.09983 0 1179400 -380.10053 -380.10053 -1.665112 -0.71672907 -2.4982042 -1.7804028 -380.10053 0 1179500 -380.10054 -380.10054 -1.6115073 1.0546841 -2.2131943 -3.6760118 -380.10054 0 1179600 -380.10054 -380.10054 -0.33692316 0.23977631 -0.81648762 -0.43405817 -380.10054 0 1179700 -380.10054 -380.10054 -0.018837431 -0.060868136 0.058321575 -0.053965732 -380.10054 0 1179769 -380.10054 -380.10054 0.00055478763 -0.0046969493 -0.00045077971 0.0068120919 -380.10054 0 Loop time of 0.852962 on 1 procs for 457 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.09982905 -380.10053909 -380.10053909 Force two-norm initial, final = 0.45097 7.5059e-06 Force max component initial, final = 0.347584 5.95e-06 Final line search alpha, max atom move = 1 5.95e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71846 | 0.71846 | 0.71846 | 0.0 | 84.23 Neigh | 0.058644 | 0.058644 | 0.058644 | 0.0 | 6.88 Comm | 0.020996 | 0.020996 | 0.020996 | 0.0 | 2.46 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.05 Other | | 0.05431 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 1179769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179769 -380.05179 -380.05179 -23.337507 -340.01127 55.409356 214.5894 -380.05179 0 1179800 -380.05203 -380.05203 -10.13767 -4.1756278 -4.1184818 -22.118901 -380.05203 0 1179900 -380.05205 -380.05205 0.86711287 0.39078824 0.74945902 1.4610913 -380.05205 0 1180000 -380.05205 -380.05205 0.06558908 0.064707324 0.027209952 0.10484996 -380.05205 0 1180100 -380.05205 -380.05205 0.003595255 0.0041449786 0.0032389622 0.0034018241 -380.05205 0 1180200 -380.05205 -380.05205 1.3813861e-07 -3.9891031e-06 -1.5529678e-06 5.9564867e-06 -380.05205 0 1180300 -380.05205 -380.05205 9.4000469e-09 2.7494196e-08 7.369076e-09 -6.6631318e-09 -380.05205 0 1180366 -380.05205 -380.05205 3.3409311e-09 1.8737715e-09 5.1790972e-09 2.9699246e-09 -380.05205 0 Loop time of 1.03684 on 1 procs for 597 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.051793423 -380.052045298 -380.052045298 Force two-norm initial, final = 0.358139 5.70635e-12 Force max component initial, final = 0.297039 4.52423e-12 Final line search alpha, max atom move = 1 4.52423e-12 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92238 | 0.92238 | 0.92238 | 0.0 | 88.96 Neigh | 0.021152 | 0.021152 | 0.021152 | 0.0 | 2.04 Comm | 0.023417 | 0.023417 | 0.023417 | 0.0 | 2.26 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.06 Other | | 0.06919 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1180366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180366 -380.02253 -380.02253 -41.559695 -211.71817 11.15889 75.880198 -380.02253 0 1180400 -380.02258 -380.02258 -0.46852432 -5.0979146 4.1916655 -0.49932387 -380.02258 0 1180500 -380.02258 -380.02258 -1.623768 -1.0478575 -4.5004316 0.67698503 -380.02258 0 1180600 -380.02258 -380.02258 0.091764715 -1.0053434 -0.31050715 1.5911447 -380.02258 0 1180700 -380.02258 -380.02258 -0.42663587 -0.66068568 -0.46907433 -0.1501476 -380.02258 0 1180800 -380.02258 -380.02258 -0.038465525 -0.0016785856 -0.034878811 -0.078839178 -380.02258 0 1180900 -380.02258 -380.02258 -8.355784e-06 -3.4609983e-06 -4.3472382e-05 2.1866028e-05 -380.02258 0 1181000 -380.02258 -380.02258 -4.556168e-07 -1.0489899e-06 -6.6470572e-07 3.4684525e-07 -380.02258 0 1181100 -380.02258 -380.02258 -4.7887347e-10 -1.2860171e-09 -1.8567577e-09 1.7061544e-09 -380.02258 0 1181138 -380.02258 -380.02258 -3.996683e-09 -7.7738295e-09 -3.1752734e-09 -1.0409462e-09 -380.02258 0 Loop time of 1.35368 on 1 procs for 772 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.0225331 -380.022580732 -380.022580732 Force two-norm initial, final = 0.197798 9.07846e-12 Force max component initial, final = 0.184958 6.79188e-12 Final line search alpha, max atom move = 1 6.79188e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2222 | 1.2222 | 1.2222 | 0.0 | 90.29 Neigh | 0.008476 | 0.008476 | 0.008476 | 0.0 | 0.63 Comm | 0.0296 | 0.0296 | 0.0296 | 0.0 | 2.19 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.06 Other | | 0.09241 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1181138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181138 -380.01574 -380.01574 -29.20194 -16.224141 -30.642331 -40.73935 -380.01574 0 1181200 -380.01576 -380.01576 4.7715902 5.8398895 2.6648357 5.8100456 -380.01576 0 1181300 -380.01576 -380.01576 -0.29531674 -0.04622123 -1.7898341 0.95010513 -380.01576 0 1181400 -380.01576 -380.01576 0.049219257 -0.040902767 -1.014475 1.2030356 -380.01576 0 1181500 -380.01576 -380.01576 -0.0053747176 -0.00080202494 0.012897683 -0.028219811 -380.01576 0 1181600 -380.01576 -380.01576 -0.004757207 0.0072061598 -0.0063466254 -0.015131155 -380.01576 0 1181700 -380.01576 -380.01576 0.0033266812 0.0042586952 0.0021047259 0.0036166225 -380.01576 0 1181800 -380.01576 -380.01576 -2.4291637e-06 2.6714348e-07 -1.1296778e-05 3.7421434e-06 -380.01576 0 1181900 -380.01576 -380.01576 -7.4212148e-07 -8.3677636e-07 -8.9215403e-07 -4.9743405e-07 -380.01576 0 1181932 -380.01576 -380.01576 2.9403953e-09 1.4967705e-09 -1.4745598e-10 7.4718713e-09 -380.01576 0 Loop time of 1.3444 on 1 procs for 794 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.015742202 -380.015758255 -380.015758255 Force two-norm initial, final = 0.0484663 1.34181e-11 Force max component initial, final = 0.0355892 6.52724e-12 Final line search alpha, max atom move = 1 6.52724e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2155 | 1.2155 | 1.2155 | 0.0 | 90.41 Neigh | 0.0077169 | 0.0077169 | 0.0077169 | 0.0 | 0.57 Comm | 0.029756 | 0.029756 | 0.029756 | 0.0 | 2.21 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.06 Other | | 0.09043 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1181932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181932 -380.03216 -380.03216 -22.682533 160.32683 -71.041417 -157.33301 -380.03216 0 1182000 -380.03231 -380.03231 0.11622176 -0.2040327 -0.65391567 1.2066136 -380.03231 0 1182100 -380.03231 -380.03231 -0.37473418 0.11631666 -1.1663937 -0.074125539 -380.03231 0 1182200 -380.03231 -380.03231 -0.014955488 -0.052374874 -0.067926477 0.075434887 -380.03231 0 1182300 -380.03231 -380.03231 -0.0027508934 -0.021880833 0.024185445 -0.010557292 -380.03231 0 1182400 -380.03231 -380.03231 -0.00021114564 -0.00024239501 -0.00017258086 -0.00021846104 -380.03231 0 1182500 -380.03231 -380.03231 -2.880233e-06 -4.3907665e-06 -4.6347005e-06 3.8476793e-07 -380.03231 0 1182600 -380.03231 -380.03231 -7.9397559e-08 1.512704e-07 -1.2556586e-08 -3.7690649e-07 -380.03231 0 1182698 -380.03231 -380.03231 1.7134936e-08 2.4881186e-08 1.5758903e-08 1.0764719e-08 -380.03231 0 Loop time of 1.3214 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 = -380.032158047 -380.032314145 -380.032314145 Force two-norm initial, final = 0.209495 2.8489e-11 Force max component initial, final = 0.140055 2.17325e-11 Final line search alpha, max atom move = 1 2.17325e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1897 | 1.1897 | 1.1897 | 0.0 | 90.03 Neigh | 0.011578 | 0.011578 | 0.011578 | 0.0 | 0.88 Comm | 0.029565 | 0.029565 | 0.029565 | 0.0 | 2.24 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.06 Other | | 0.08967 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1182698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182698 -380.07007 -380.07007 -58.194226 220.90304 -105.23151 -290.25421 -380.07007 0 1182700 -380.07011 -380.07011 -32.116649 -38.124535 -52.69471 -5.5307018 -380.07011 0 1182800 -380.07058 -380.07058 -7.2824237 -6.601367 -14.661501 -0.58440333 -380.07058 0 1182900 -380.07059 -380.07059 0.031347029 0.02421999 -0.13109258 0.20091367 -380.07059 0 1183000 -380.07059 -380.07059 -0.015020612 0.014795037 -0.040612697 -0.019244176 -380.07059 0 1183100 -380.07059 -380.07059 0.00028162048 -0.00060323221 0.00042786244 0.0010202312 -380.07059 0 1183200 -380.07059 -380.07059 0.00024119022 0.00067938882 -0.00077559652 0.00081977837 -380.07059 0 1183300 -380.07059 -380.07059 2.5788271e-05 2.7741949e-05 1.8331106e-05 3.1291758e-05 -380.07059 0 1183400 -380.07059 -380.07059 2.5048247e-06 1.5163792e-06 4.1976244e-06 1.8004703e-06 -380.07059 0 1183482 -380.07059 -380.07059 3.46107e-09 -3.4425699e-09 3.7119461e-09 1.0113834e-08 -380.07059 0 Loop time of 1.3953 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 = -380.070069525 -380.070586394 -380.070586394 Force two-norm initial, final = 0.339005 1.37026e-11 Force max component initial, final = 0.253546 8.83555e-12 Final line search alpha, max atom move = 1 8.83555e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2358 | 1.2358 | 1.2358 | 0.0 | 88.57 Neigh | 0.032241 | 0.032241 | 0.032241 | 0.0 | 2.31 Comm | 0.031782 | 0.031782 | 0.031782 | 0.0 | 2.28 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.05 Other | | 0.09454 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 1183482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183482 -380.12772 -380.12772 -138.74275 141.98745 -128.41329 -429.80242 -380.12772 0 1183500 -380.12866 -380.12866 2.0963303 -15.355668 10.502377 11.142281 -380.12866 0 1183600 -380.12881 -380.12881 0.9595256 0.69337232 1.8248667 0.36033782 -380.12881 0 1183700 -380.12881 -380.12881 0.022972573 0.28416391 0.50389768 -0.71914386 -380.12881 0 1183800 -380.12881 -380.12881 0.1821019 0.61123065 -0.37069803 0.30577308 -380.12881 0 1183900 -380.12881 -380.12881 -0.085321702 -0.049329877 -0.089657581 -0.11697765 -380.12881 0 1184000 -380.12881 -380.12881 0.0018935791 0.0023643448 0.0004551305 0.002861262 -380.12881 0 1184100 -380.12881 -380.12881 -9.9981271e-06 -2.0091565e-05 -8.2378506e-06 -1.6649657e-06 -380.12881 0 1184200 -380.12881 -380.12881 3.8755471e-08 1.1603107e-06 1.9142725e-06 -2.9583168e-06 -380.12881 0 1184300 -380.12881 -380.12881 -1.81338e-08 1.3783367e-08 -3.3863266e-08 -3.4321501e-08 -380.12881 0 1184369 -380.12881 -380.12881 -6.9155111e-09 -4.2085192e-09 -6.1584933e-09 -1.0379521e-08 -380.12881 0 Loop time of 1.55732 on 1 procs for 887 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.127720825 -380.128811482 -380.128811482 Force two-norm initial, final = 0.423523 1.13576e-11 Force max component initial, final = 0.375414 9.06685e-12 Final line search alpha, max atom move = 1 9.06685e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3848 | 1.3848 | 1.3848 | 0.0 | 88.92 Neigh | 0.02996 | 0.02996 | 0.02996 | 0.0 | 1.92 Comm | 0.035658 | 0.035658 | 0.035658 | 0.0 | 2.29 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.06 Other | | 0.1058 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1184369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184369 -380.20129 -380.20129 -127.11107 213.93532 -135.67005 -459.5985 -380.20129 0 1184400 -380.20234 -380.20234 -22.811088 37.357915 -35.291019 -70.500159 -380.20234 0 1184500 -380.20247 -380.20247 -1.0175532 -4.2192548 4.4499534 -3.2833583 -380.20247 0 1184600 -380.20247 -380.20247 -1.6846454 -3.219756 -1.3991702 -0.43500987 -380.20247 0 1184700 -380.20247 -380.20247 1.0817374 1.4248801 1.8177385 0.0025936342 -380.20247 0 1184800 -380.20247 -380.20247 0.030822532 0.43464873 -0.063785685 -0.27839544 -380.20247 0 1184900 -380.20247 -380.20247 0.0064802989 -0.015178155 0.013085369 0.021533683 -380.20247 0 1185000 -380.20247 -380.20247 0.00012801325 0.00086361568 6.4523366e-05 -0.00054409931 -380.20247 0 1185100 -380.20247 -380.20247 -1.2076308e-05 -1.4482809e-05 -1.4518683e-05 -7.2274314e-06 -380.20247 0 1185200 -380.20247 -380.20247 -3.0522015e-10 -5.8094512e-10 -4.1046762e-11 -2.9366858e-10 -380.20247 0 1185273 -380.20247 -380.20247 -3.927296e-09 -4.7326179e-09 -6.0673516e-09 -9.8191856e-10 -380.20247 0 Loop time of 1.60422 on 1 procs for 904 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.201290675 -380.202473209 -380.202473209 Force two-norm initial, final = 0.470613 7.09975e-12 Force max component initial, final = 0.401372 5.29808e-12 Final line search alpha, max atom move = 1 5.29808e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4044 | 1.4044 | 1.4044 | 0.0 | 87.54 Neigh | 0.053813 | 0.053813 | 0.053813 | 0.0 | 3.35 Comm | 0.037494 | 0.037494 | 0.037494 | 0.0 | 2.34 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.06 Other | | 0.1074 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185273 -380.2807 -380.2807 -42.29846 372.21303 -145.27421 -353.83419 -380.2807 0 1185300 -380.28131 -380.28131 -12.794208 -20.011366 -21.173002 2.8017446 -380.28131 0 1185400 -380.28138 -380.28138 10.386557 14.517782 11.512262 5.1296253 -380.28138 0 1185500 -380.28138 -380.28138 -8.0586192 -11.468191 -6.7014724 -6.006194 -380.28138 0 1185600 -380.28138 -380.28138 -0.02470964 0.062616904 -0.0027421505 -0.13400367 -380.28138 0 1185700 -380.28138 -380.28138 0.00088137618 0.0036379665 0.007973696 -0.008967534 -380.28138 0 1185745 -380.28138 -380.28138 0.00028894656 0.00021933681 0.00039834154 0.00024916134 -380.28138 0 Loop time of 0.913014 on 1 procs for 472 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.280697136 -380.281380788 -380.281380788 Force two-norm initial, final = 0.472903 5.49813e-07 Force max component initial, final = 0.325008 3.4784e-07 Final line search alpha, max atom move = 1 3.4784e-07 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72679 | 0.72679 | 0.72679 | 0.0 | 79.60 Neigh | 0.10521 | 0.10521 | 0.10521 | 0.0 | 11.52 Comm | 0.024418 | 0.024418 | 0.024418 | 0.0 | 2.67 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.05 Other | | 0.05602 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 148 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185745 -380.35436 -380.35436 35.570621 454.82917 -174.18434 -173.93296 -380.35436 0 1185800 -380.35457 -380.35457 -1.0096571 -2.6975895 -0.083858143 -0.24752375 -380.35457 0 1185900 -380.35457 -380.35457 0.37402732 -0.027469045 -0.31000202 1.459553 -380.35457 0 1186000 -380.35457 -380.35457 -0.014335558 -0.012908329 -0.011257275 -0.018841068 -380.35457 0 1186013 -380.35457 -380.35457 -0.039085295 -0.07245902 -0.045693893 0.00089702834 -380.35457 0 Loop time of 0.482116 on 1 procs for 268 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.354359994 -380.354572723 -380.354572723 Force two-norm initial, final = 0.453032 7.58419e-05 Force max component initial, final = 0.39712 6.32461e-05 Final line search alpha, max atom move = 1 6.32461e-05 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41843 | 0.41843 | 0.41843 | 0.0 | 86.79 Neigh | 0.019495 | 0.019495 | 0.019495 | 0.0 | 4.04 Comm | 0.011404 | 0.011404 | 0.011404 | 0.0 | 2.37 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.05 Other | | 0.03247 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 1186013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186013 -380.4133 -380.4133 107.78878 529.22202 -198.48461 -7.3710671 -380.4133 0 1186100 -380.41341 -380.41341 -0.1890942 -0.24152331 -0.16498176 -0.16077752 -380.41341 0 1186200 -380.41341 -380.41341 0.049924903 0.059113434 0.011039978 0.079621299 -380.41341 0 1186300 -380.41341 -380.41341 -0.00030014419 -0.0037035873 0.00072356626 0.0020795885 -380.41341 0 1186400 -380.41341 -380.41341 -1.9235389e-05 -4.1376679e-05 3.4005932e-05 -5.033542e-05 -380.41341 0 1186500 -380.41341 -380.41341 3.4545026e-07 7.1479602e-07 1.1934406e-07 2.0221069e-07 -380.41341 0 1186591 -380.41341 -380.41341 -4.8439508e-09 -9.2496822e-10 -6.7526513e-09 -6.8542328e-09 -380.41341 0 Loop time of 1.0061 on 1 procs for 578 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.413295274 -380.413406756 -380.413406756 Force two-norm initial, final = 0.493722 8.97473e-12 Force max component initial, final = 0.462079 5.98533e-12 Final line search alpha, max atom move = 1 5.98533e-12 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90432 | 0.90432 | 0.90432 | 0.0 | 89.88 Neigh | 0.0084548 | 0.0084548 | 0.0084548 | 0.0 | 0.84 Comm | 0.022726 | 0.022726 | 0.022726 | 0.0 | 2.26 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.06 Other | | 0.06987 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 1186591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186591 -380.45215 -380.45215 135.9001 540.11263 -234.29606 101.88371 -380.45215 0 1186600 -380.4523 -380.4523 3.7941962 11.425899 -5.4312673 5.3879566 -380.4523 0 1186700 -380.45232 -380.45232 -1.6496014 -1.6332032 -0.77569491 -2.5399061 -380.45232 0 1186800 -380.45232 -380.45232 1.0475193 0.44356781 0.50738466 2.1916055 -380.45232 0 1186900 -380.45232 -380.45232 0.17139152 -0.070534993 -0.029166611 0.61387616 -380.45232 0 1187000 -380.45232 -380.45232 0.20400961 -0.2386977 0.18644261 0.66428393 -380.45232 0 1187100 -380.45232 -380.45232 -0.0024200683 -0.050544891 -0.017375021 0.060659708 -380.45232 0 1187200 -380.45232 -380.45232 -0.0017433091 -0.0022679074 -0.0026341953 -0.00032782466 -380.45232 0 1187300 -380.45232 -380.45232 -0.00023487005 0.00050950092 -0.00075953628 -0.00045457479 -380.45232 0 1187400 -380.45232 -380.45232 5.1506007e-07 1.0307549e-06 -3.4525883e-07 8.5968411e-07 -380.45232 0 1187491 -380.45232 -380.45232 1.3225065e-08 2.3159402e-08 1.5655668e-08 8.601261e-10 -380.45232 0 Loop time of 1.43324 on 1 procs for 900 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 = -380.452152278 -380.452319594 -380.452319594 Force two-norm initial, final = 0.522489 2.60745e-11 Force max component initial, final = 0.471622 2.02178e-11 Final line search alpha, max atom move = 1 2.02178e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2882 | 1.2882 | 1.2882 | 0.0 | 89.88 Neigh | 0.017059 | 0.017059 | 0.017059 | 0.0 | 1.19 Comm | 0.032271 | 0.032271 | 0.032271 | 0.0 | 2.25 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.06 Other | | 0.09462 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 1187491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187491 -380.46811 -380.46811 101.95411 447.21621 -292.22964 150.87576 -380.46811 0 1187500 -380.46827 -380.46827 -5.5755044 -2.5368546 -12.501214 -1.6884444 -380.46827 0 1187600 -380.4683 -380.4683 -3.007322 -5.2383722 1.8271146 -5.6107084 -380.4683 0 1187700 -380.4683 -380.4683 0.55837456 1.737395 0.83371981 -0.89599113 -380.4683 0 1187800 -380.4683 -380.4683 -0.99384476 -1.9459694 -0.51607373 -0.51949109 -380.4683 0 1187900 -380.46831 -380.46831 -0.28060106 -0.13082742 -0.66757289 -0.043402867 -380.46831 0 1188000 -380.46831 -380.46831 -0.00078425171 -0.0068920068 0.0040355988 0.0005036529 -380.46831 0 1188100 -380.46831 -380.46831 0.0029521554 0.0016852782 0.0063378868 0.00083330124 -380.46831 0 1188200 -380.46831 -380.46831 -2.9510006e-06 -0.00021284015 0.00050335969 -0.00029937254 -380.46831 0 1188300 -380.46831 -380.46831 -9.7455464e-08 -2.8996069e-07 9.9931151e-08 -1.0233685e-07 -380.46831 0 1188400 -380.46831 -380.46831 -3.8232718e-09 4.8217717e-09 -1.1049994e-08 -5.241593e-09 -380.46831 0 1188500 -380.46831 -380.46831 -3.9468363e-09 -3.4649511e-10 -6.4072923e-09 -5.0867215e-09 -380.46831 0 1188577 -380.46831 -380.46831 -2.4248542e-09 -6.5037456e-09 4.1562489e-09 -4.9270659e-09 -380.46831 0 Loop time of 1.6563 on 1 procs for 1086 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 = -380.468113937 -380.468305006 -380.468305006 Force two-norm initial, final = 0.485799 8.17704e-12 Force max component initial, final = 0.390545 5.67843e-12 Final line search alpha, max atom move = 1 5.67843e-12 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4899 | 1.4899 | 1.4899 | 0.0 | 89.95 Neigh | 0.019987 | 0.019987 | 0.019987 | 0.0 | 1.21 Comm | 0.037272 | 0.037272 | 0.037272 | 0.0 | 2.25 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.06 Other | | 0.108 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 1188577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188577 -380.46029 -380.46029 63.945743 322.7789 -310.24332 179.30165 -380.46029 0 1188600 -380.46047 -380.46047 39.410637 24.535501 64.618433 29.077977 -380.46047 0 1188700 -380.46049 -380.46049 -8.6583132 -5.4838728 -19.269007 -1.2220601 -380.46049 0 1188800 -380.46049 -380.46049 0.16728764 0.059877923 -0.062494074 0.50447906 -380.46049 0 1188900 -380.46049 -380.46049 0.45335408 0.24169211 1.1545615 -0.03619133 -380.46049 0 1189000 -380.46049 -380.46049 1.2094003e-05 1.8659437e-05 5.6839745e-05 -3.9217174e-05 -380.46049 0 1189100 -380.46049 -380.46049 0.00012713372 0.00013947414 0.00012907336 0.00011285364 -380.46049 0 1189200 -380.46049 -380.46049 9.4427533e-08 1.0832777e-07 4.5793039e-08 1.2916179e-07 -380.46049 0 1189208 -380.46049 -380.46049 -1.0706027e-07 2.0888153e-07 -7.7984685e-07 2.4978451e-07 -380.46049 0 Loop time of 1.00762 on 1 procs for 631 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 = -380.460287278 -380.460490045 -380.460490045 Force two-norm initial, final = 0.422535 7.46358e-10 Force max component initial, final = 0.281899 6.81298e-10 Final line search alpha, max atom move = 1 6.81298e-10 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89361 | 0.89361 | 0.89361 | 0.0 | 88.68 Neigh | 0.02437 | 0.02437 | 0.02437 | 0.0 | 2.42 Comm | 0.023067 | 0.023067 | 0.023067 | 0.0 | 2.29 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.01 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.05 Other | | 0.06588 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1189208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189208 -380.42984 -380.42984 42.695641 190.29016 -276.91586 214.71262 -380.42984 0 1189300 -380.43007 -380.43007 -3.5094946 -1.0855547 -3.685732 -5.757197 -380.43007 0 1189400 -380.43007 -380.43007 -0.26816055 -1.4457404 -0.88716616 1.5284249 -380.43007 0 1189500 -380.43007 -380.43007 -0.88761949 -0.70106269 -0.60940012 -1.3523957 -380.43007 0 1189600 -380.43007 -380.43007 -0.22335027 -0.16744589 -0.20262975 -0.29997517 -380.43007 0 1189700 -380.43007 -380.43007 -0.0011732198 0.00055355245 -0.0052085805 0.0011353687 -380.43007 0 1189800 -380.43007 -380.43007 -1.3009974e-05 -6.924086e-05 -1.6117993e-05 4.6328933e-05 -380.43007 0 1189900 -380.43007 -380.43007 -1.3492259e-07 -1.5890907e-07 -1.3666032e-07 -1.0919838e-07 -380.43007 0 1190000 -380.43007 -380.43007 -6.1898905e-08 -7.8367088e-08 -5.0811041e-08 -5.6518586e-08 -380.43007 0 1190078 -380.43007 -380.43007 -4.6291179e-09 -5.5323526e-09 -4.7060033e-09 -3.6489978e-09 -380.43007 0 Loop time of 1.38058 on 1 procs for 870 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 = -380.429837807 -380.430074332 -380.430074332 Force two-norm initial, final = 0.350485 7.27142e-12 Force max component initial, final = 0.241861 4.83167e-12 Final line search alpha, max atom move = 1 4.83167e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2295 | 1.2295 | 1.2295 | 0.0 | 89.05 Neigh | 0.0273 | 0.0273 | 0.0273 | 0.0 | 1.98 Comm | 0.03185 | 0.03185 | 0.03185 | 0.0 | 2.31 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.06 Other | | 0.09102 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 1190078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190078 -380.37876 -380.37876 33.921276 63.818381 -216.55213 254.49758 -380.37876 0 1190100 -380.379 -380.379 0.52472217 4.6003486 4.3036281 -7.3298102 -380.379 0 1190200 -380.37904 -380.37904 0.17806468 0.41086846 -0.55185914 0.67518472 -380.37904 0 1190300 -380.37904 -380.37904 0.10081777 -0.13765533 0.41684285 0.023265785 -380.37904 0 1190400 -380.37904 -380.37904 0.0012595043 0.00058975105 0.001295414 0.0018933479 -380.37904 0 1190413 -380.37904 -380.37904 -0.0042566306 0.0031976582 -0.014063231 -0.0019043193 -380.37904 0 Loop time of 0.559998 on 1 procs for 335 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 = -380.378757773 -380.379039525 -380.379039525 Force two-norm initial, final = 0.300737 1.27559e-05 Force max component initial, final = 0.222293 1.22861e-05 Final line search alpha, max atom move = 1 1.22861e-05 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49022 | 0.49022 | 0.49022 | 0.0 | 87.54 Neigh | 0.018903 | 0.018903 | 0.018903 | 0.0 | 3.38 Comm | 0.013272 | 0.013272 | 0.013272 | 0.0 | 2.37 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.06 Other | | 0.03717 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1190413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190413 -380.30911 -380.30911 19.228783 -67.897261 -149.83327 275.41688 -380.30911 0 1190500 -380.30941 -380.30941 2.2320472 1.9822991 3.0812665 1.6325761 -380.30941 0 1190600 -380.30941 -380.30941 1.0247583 1.6326161 1.4372215 0.0044372037 -380.30941 0 1190700 -380.30941 -380.30941 0.60203717 0.40203656 -2.1745049 3.5785799 -380.30941 0 1190800 -380.30941 -380.30941 0.027067439 -0.0086275127 -0.03036535 0.12019518 -380.30941 0 1190900 -380.30941 -380.30941 0.034465725 -0.016477556 0.12070666 -0.00083193284 -380.30941 0 1191000 -380.30941 -380.30941 0.024646495 0.060634528 -0.025616253 0.038921209 -380.30941 0 1191100 -380.30941 -380.30941 0.0071889402 0.0016577134 0.008731198 0.011177909 -380.30941 0 1191200 -380.30941 -380.30941 -2.4541565e-08 -6.1888558e-07 1.934594e-07 3.5180149e-07 -380.30941 0 1191300 -380.30941 -380.30941 -5.9686802e-09 -2.311684e-08 1.4024864e-08 -8.8140648e-09 -380.30941 0 1191323 -380.30941 -380.30941 -1.9890385e-08 -8.164618e-09 -2.6316482e-08 -2.5190056e-08 -380.30941 0 Loop time of 1.44617 on 1 procs for 910 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 = -380.309106339 -380.309410883 -380.309410883 Force two-norm initial, final = 0.284906 3.88853e-11 Force max component initial, final = 0.240578 2.29902e-11 Final line search alpha, max atom move = 1 2.29902e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2933 | 1.2933 | 1.2933 | 0.0 | 89.43 Neigh | 0.02524 | 0.02524 | 0.02524 | 0.0 | 1.75 Comm | 0.032598 | 0.032598 | 0.032598 | 0.0 | 2.25 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.06 Other | | 0.09392 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191323 -380.22245 -380.22245 6.7473411 -185.51181 -89.180171 294.934 -380.22245 0 1191400 -380.22281 -380.22281 -0.18986723 -1.1076725 -1.5174603 2.0555311 -380.22281 0 1191500 -380.22282 -380.22282 -0.56237237 0.32881551 -0.58785768 -1.4280749 -380.22282 0 1191600 -380.22282 -380.22282 -0.21824565 -0.23416329 -0.49406749 0.07349383 -380.22282 0 1191700 -380.22282 -380.22282 -0.085243729 -0.081742988 -0.079903702 -0.094084498 -380.22282 0 1191800 -380.22282 -380.22282 0.00040471763 0.00027237657 0.00054429335 0.00039748297 -380.22282 0 1191900 -380.22282 -380.22282 6.8549521e-06 1.3716595e-05 1.0385057e-06 5.8097556e-06 -380.22282 0 1192000 -380.22282 -380.22282 -5.1422055e-08 -2.5752169e-08 -9.5863721e-08 -3.2650273e-08 -380.22282 0 1192030 -380.22282 -380.22282 1.0403338e-09 -6.1193797e-09 -4.4462913e-10 9.6850102e-09 -380.22282 0 Loop time of 1.56168 on 1 procs for 707 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 = -380.222447502 -380.222816027 -380.222816027 Force two-norm initial, final = 0.319923 1.22775e-11 Force max component initial, final = 0.257636 8.45897e-12 Final line search alpha, max atom move = 1 8.45897e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4094 | 1.4094 | 1.4094 | 0.0 | 90.25 Neigh | 0.01754 | 0.01754 | 0.01754 | 0.0 | 1.12 Comm | 0.02717 | 0.02717 | 0.02717 | 0.0 | 1.74 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.05 Other | | 0.1066 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1192030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192030 -380.12016 -380.12016 4.2817562 -287.16054 -43.567701 343.57351 -380.12016 0 1192100 -380.12074 -380.12074 20.463546 -3.0008595 8.8089209 55.582576 -380.12074 0 1192200 -380.12075 -380.12075 -10.693243 -9.0235458 -10.175151 -12.881031 -380.12075 0 1192300 -380.12076 -380.12076 0.29797238 0.46790719 0.22636417 0.19964579 -380.12076 0 1192400 -380.12076 -380.12076 0.072007269 -0.070449671 -0.14984923 0.43632071 -380.12076 0 1192500 -380.12076 -380.12076 -0.0018265999 0.005711069 -0.0080751353 -0.0031157335 -380.12076 0 1192600 -380.12076 -380.12076 -7.7073799e-05 -0.00010301084 -9.5712473e-05 -3.2498082e-05 -380.12076 0 1192700 -380.12076 -380.12076 -1.3952561e-06 -1.2832692e-06 -1.0870527e-06 -1.8154465e-06 -380.12076 0 1192800 -380.12076 -380.12076 2.7143848e-08 4.066043e-08 2.7815466e-08 1.2955648e-08 -380.12076 0 1192828 -380.12076 -380.12076 4.9060871e-09 1.7636143e-09 1.3698746e-08 -7.4409899e-10 -380.12076 0 Loop time of 1.49738 on 1 procs for 798 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.120157556 -380.120755605 -380.120755605 Force two-norm initial, final = 0.401305 1.21882e-11 Force max component initial, final = 0.300132 1.19665e-11 Final line search alpha, max atom move = 1 1.19665e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3162 | 1.3162 | 1.3162 | 0.0 | 87.90 Neigh | 0.039282 | 0.039282 | 0.039282 | 0.0 | 2.62 Comm | 0.035154 | 0.035154 | 0.035154 | 0.0 | 2.35 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.06 Other | | 0.1056 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192828 -380.00435 -380.00435 -5.7394271 -407.91204 -22.842124 413.53589 -380.00435 0 1192900 -380.00539 -380.00539 2.2391806 -4.2667947 1.5404505 9.4438861 -380.00539 0 1193000 -380.00541 -380.00541 1.8370916 -2.0964026 -1.3610288 8.9687063 -380.00541 0 1193100 -380.00541 -380.00541 1.0333341 0.17048895 0.88409076 2.0454224 -380.00541 0 1193200 -380.00541 -380.00541 0.27510217 0.30964689 0.43968406 0.075975544 -380.00541 0 1193300 -380.00541 -380.00541 0.06187692 0.011327491 0.036179733 0.13812354 -380.00541 0 1193400 -380.00541 -380.00541 -0.0086159715 -0.026081819 0.010063167 -0.009829262 -380.00541 0 1193500 -380.00541 -380.00541 -0.0004563095 -0.0049472571 0.0015070733 0.0020712552 -380.00541 0 1193600 -380.00541 -380.00541 0.00033096269 0.00066638875 -6.6020459e-05 0.00039251979 -380.00541 0 1193603 -380.00541 -380.00541 7.7098147e-05 8.023742e-05 7.1446953e-05 7.9610067e-05 -380.00541 0 Loop time of 1.67192 on 1 procs for 775 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 = -380.004350031 -380.00541459 -380.00541459 Force two-norm initial, final = 0.51974 1.16947e-07 Force max component initial, final = 0.361256 7.01159e-08 Final line search alpha, max atom move = 1 7.01159e-08 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4383 | 1.4383 | 1.4383 | 0.0 | 86.03 Neigh | 0.084592 | 0.084592 | 0.084592 | 0.0 | 5.06 Comm | 0.035336 | 0.035336 | 0.035336 | 0.0 | 2.11 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.05 Other | | 0.1126 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 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 : 1193603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193603 -380.06395 -380.06395 24.447565 5.5625743 265.70227 -197.92215 -380.06395 0 1193700 -380.06419 -380.06419 -4.2657 -8.1570399 2.0294944 -6.6695545 -380.06419 0 1193800 -380.0642 -380.0642 -2.6004344 -1.7095802 -2.9564878 -3.1352352 -380.0642 0 1193900 -380.0642 -380.0642 0.42535527 1.1748244 0.74482536 -0.64358393 -380.0642 0 1194000 -380.0642 -380.0642 -0.0008023649 -0.15489362 0.028690264 0.12379626 -380.0642 0 1194100 -380.0642 -380.0642 0.00032913496 -0.0013346721 0.0029041353 -0.00058205834 -380.0642 0 1194200 -380.0642 -380.0642 5.7897676e-05 7.5265673e-05 3.8319693e-05 6.0107661e-05 -380.0642 0 1194253 -380.0642 -380.0642 6.2907876e-05 -5.2588236e-07 4.3068009e-05 0.0001461815 -380.0642 0 Loop time of 1.32297 on 1 procs for 650 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 = -380.063950311 -380.064197571 -380.064197571 Force two-norm initial, final = 0.294296 1.34326e-07 Force max component initial, final = 0.232118 1.27721e-07 Final line search alpha, max atom move = 1 1.27721e-07 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1683 | 1.1683 | 1.1683 | 0.0 | 88.31 Neigh | 0.035065 | 0.035065 | 0.035065 | 0.0 | 2.65 Comm | 0.02947 | 0.02947 | 0.02947 | 0.0 | 2.23 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.06 Other | | 0.08929 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 Neighbor list builds = 44 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 : 1194253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194253 -379.94772 -379.94772 10.374266 -449.34179 41.43406 439.03053 -379.94772 0 1194300 -379.94897 -379.94897 27.296353 26.460049 24.804388 30.624621 -379.94897 0 1194400 -379.949 -379.949 0.2073461 -1.0807977 1.5351177 0.16771831 -379.949 0 1194500 -379.949 -379.949 -0.064335013 -0.19598873 -0.019360499 0.022344191 -379.949 0 1194600 -379.949 -379.949 0.18258746 0.15659807 0.21149452 0.17966979 -379.949 0 1194700 -379.949 -379.949 0.00051140845 -0.00041407129 0.00048151303 0.0014667836 -379.949 0 1194800 -379.949 -379.949 2.332785e-06 4.0323622e-06 1.4467493e-06 1.5192434e-06 -379.949 0 1194900 -379.949 -379.949 -1.8460709e-08 1.6473532e-07 1.8538157e-07 -4.0549902e-07 -379.949 0 1195000 -379.949 -379.949 -9.5701525e-10 -4.0520373e-08 1.3609682e-08 2.4039645e-08 -379.949 0 1195091 -379.949 -379.949 1.1228207e-09 4.6051439e-09 7.053573e-10 -1.942039e-09 -379.949 0 Loop time of 1.89112 on 1 procs for 838 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 = -379.947724328 -379.949000455 -379.949000455 Force two-norm initial, final = 0.563428 4.68737e-12 Force max component initial, final = 0.392549 4.02453e-12 Final line search alpha, max atom move = 1 4.02453e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6864 | 1.6864 | 1.6864 | 0.0 | 89.17 Neigh | 0.031768 | 0.031768 | 0.031768 | 0.0 | 1.68 Comm | 0.04142 | 0.04142 | 0.04142 | 0.0 | 2.19 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.05 Other | | 0.1304 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 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 : 1195091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195091 -379.82712 -379.82712 60.904141 -384.38851 72.131027 494.9699 -379.82712 0 1195100 -379.82858 -379.82858 269.82347 339.83964 104.40857 365.22219 -379.82858 0 1195200 -379.82891 -379.82891 0.49516969 1.3524153 -2.6849144 2.8180082 -379.82891 0 1195300 -379.82891 -379.82891 -0.062916847 0.35915528 0.21890033 -0.76680615 -379.82891 0 1195400 -379.82891 -379.82891 0.092534023 0.7204077 0.17916196 -0.62196759 -379.82891 0 1195500 -379.82892 -379.82892 -0.19490421 -0.22650348 -0.1588776 -0.19933154 -379.82892 0 1195600 -379.82892 -379.82892 0.012235362 0.0033815421 0.013551807 0.019772737 -379.82892 0 1195700 -379.82892 -379.82892 -0.0010875485 -0.0061302131 0.0080250248 -0.0051574572 -379.82892 0 1195722 -379.82892 -379.82892 0.00035487071 0.00015586211 0.00029815669 0.00061059334 -379.82892 0 Loop time of 1.47914 on 1 procs for 631 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.827118105 -379.82891506 -379.82891506 Force two-norm initial, final = 0.570043 9.9038e-07 Force max component initial, final = 0.432427 5.3336e-07 Final line search alpha, max atom move = 1 5.3336e-07 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2723 | 1.2723 | 1.2723 | 0.0 | 86.01 Neigh | 0.062163 | 0.062163 | 0.062163 | 0.0 | 4.20 Comm | 0.0286 | 0.0286 | 0.0286 | 0.0 | 1.93 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.05 Other | | 0.1152 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 1195722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195722 -379.71163 -379.71163 129.63594 -238.19255 101.20151 525.89886 -379.71163 0 1195800 -379.71375 -379.71375 -6.0710022 17.029657 9.4586065 -44.70127 -379.71375 0 1195900 -379.71377 -379.71377 -4.5734072 -2.3406013 -7.1020496 -4.2775706 -379.71377 0 1196000 -379.71377 -379.71377 -1.2905553 -2.3534906 -0.22969876 -1.2884765 -379.71377 0 1196100 -379.71377 -379.71377 0.00013637991 0.049369009 0.18165073 -0.2306106 -379.71377 0 1196200 -379.71377 -379.71377 0.018150561 0.072973316 0.01255326 -0.031074893 -379.71377 0 1196300 -379.71377 -379.71377 0.0017258773 0.0048428625 0.0024384214 -0.0021036521 -379.71377 0 1196400 -379.71377 -379.71377 2.7042233e-05 -6.9772188e-06 0.00012792687 -3.9822947e-05 -379.71377 0 1196500 -379.71377 -379.71377 1.3643819e-07 1.6579703e-07 1.3136179e-07 1.1215574e-07 -379.71377 0 1196551 -379.71377 -379.71377 3.6491016e-09 -1.8472409e-09 2.5345068e-10 1.2541095e-08 -379.71377 0 Loop time of 1.74534 on 1 procs for 829 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 = -379.711631347 -379.713774673 -379.713774673 Force two-norm initial, final = 0.535348 1.73935e-11 Force max component initial, final = 0.459494 1.09567e-11 Final line search alpha, max atom move = 1 1.09567e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5001 | 1.5001 | 1.5001 | 0.0 | 85.95 Neigh | 0.078884 | 0.078884 | 0.078884 | 0.0 | 4.52 Comm | 0.039309 | 0.039309 | 0.039309 | 0.0 | 2.25 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.05 Other | | 0.126 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35915 ave 35915 max 35915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35915 Ave neighs/atom = 309.612 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 : 1196551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196551 -379.6111 -379.6111 163.75641 -129.0165 103.3087 516.97703 -379.6111 0 1196600 -379.61311 -379.61311 3.7297281 -49.010232 43.771187 16.428229 -379.61311 0 1196700 -379.61316 -379.61316 0.38830536 0.33186317 0.31462885 0.51842407 -379.61316 0 1196800 -379.61316 -379.61316 -0.3560042 -0.21386418 -0.41946254 -0.4346859 -379.61316 0 1196900 -379.61316 -379.61316 0.030380521 0.04633904 0.0096115959 0.035190927 -379.61316 0 1197000 -379.61316 -379.61316 -0.00018346675 -0.0013913901 0.00072592489 0.00011506499 -379.61316 0 1197100 -379.61316 -379.61316 1.9980032e-05 5.5125655e-05 -1.035177e-05 1.5166212e-05 -379.61316 0 1197117 -379.61316 -379.61316 6.2953202e-06 -6.2733249e-05 6.7384521e-05 1.4234688e-05 -379.61316 0 Loop time of 1.43314 on 1 procs for 566 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 = -379.611096164 -379.613164741 -379.613164741 Force two-norm initial, final = 0.496412 8.28711e-08 Force max component initial, final = 0.45178 5.88965e-08 Final line search alpha, max atom move = 1 5.88965e-08 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2291 | 1.2291 | 1.2291 | 0.0 | 85.76 Neigh | 0.07177 | 0.07177 | 0.07177 | 0.0 | 5.01 Comm | 0.051986 | 0.051986 | 0.051986 | 0.0 | 3.63 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.04 Other | | 0.07958 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35907 ave 35907 max 35907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35907 Ave neighs/atom = 309.543 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197117 -379.53155 -379.53155 113.03544 -189.15893 84.036652 444.22859 -379.53155 0 1197200 -379.53295 -379.53295 3.1976868 -0.87276351 5.8007294 4.6650945 -379.53295 0 1197300 -379.53296 -379.53296 0.022811066 -1.4382503 0.87662006 0.63006343 -379.53296 0 1197400 -379.53296 -379.53296 0.020500608 -0.0013952084 0.02397165 0.038925381 -379.53296 0 1197500 -379.53296 -379.53296 -8.2134755e-06 -1.846433e-05 -4.9981541e-06 -1.1779428e-06 -379.53296 0 1197600 -379.53296 -379.53296 -6.4069682e-08 -4.9304977e-07 2.5334649e-07 4.749423e-08 -379.53296 0 1197620 -379.53296 -379.53296 -9.1559158e-09 -7.7547037e-09 -7.9699901e-09 -1.1743054e-08 -379.53296 0 Loop time of 1.10862 on 1 procs for 503 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 = -379.531551965 -379.532959834 -379.532959834 Force two-norm initial, final = 0.442999 1.75566e-11 Force max component initial, final = 0.388297 1.02639e-11 Final line search alpha, max atom move = 1 1.02639e-11 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92323 | 0.92323 | 0.92323 | 0.0 | 83.28 Neigh | 0.062759 | 0.062759 | 0.062759 | 0.0 | 5.66 Comm | 0.023283 | 0.023283 | 0.023283 | 0.0 | 2.10 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.05 Other | | 0.09872 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 1197620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197620 -379.4732 -379.4732 26.370183 -327.02107 66.9034 339.22822 -379.4732 0 1197700 -379.47388 -379.47388 1.6257337 8.7079941 0.21358158 -4.0443747 -379.47388 0 1197800 -379.47389 -379.47389 0.021466823 0.78997251 -0.64617097 -0.079401064 -379.47389 0 1197900 -379.47389 -379.47389 -0.34943013 -0.6849154 -0.09053832 -0.27283668 -379.47389 0 1198000 -379.47389 -379.47389 -0.11834782 -0.16412887 -0.087178416 -0.10373616 -379.47389 0 1198079 -379.47389 -379.47389 -0.0013886079 -0.00095891162 -0.0014964824 -0.0017104297 -379.47389 0 Loop time of 1.206 on 1 procs for 459 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 = -379.473196605 -379.473886079 -379.473886079 Force two-norm initial, final = 0.421791 2.16342e-06 Force max component initial, final = 0.296575 1.49519e-06 Final line search alpha, max atom move = 1 1.49519e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0417 | 1.0417 | 1.0417 | 0.0 | 86.38 Neigh | 0.037774 | 0.037774 | 0.037774 | 0.0 | 3.13 Comm | 0.019482 | 0.019482 | 0.019482 | 0.0 | 1.62 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.04 Other | | 0.1065 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 1198079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198079 -379.43676 -379.43676 29.599552 -240.71951 51.286977 278.23119 -379.43676 0 1198100 -379.43705 -379.43705 -4.2948856 -9.6104782 3.2413085 -6.5154871 -379.43705 0 1198200 -379.43711 -379.43711 0.24832515 0.73680574 -0.25054933 0.25871905 -379.43711 0 1198300 -379.43711 -379.43711 -0.50154176 -0.99987592 -0.27018521 -0.23456416 -379.43711 0 1198400 -379.43711 -379.43711 0.029673883 0.11783822 -0.16723248 0.13841591 -379.43711 0 1198500 -379.43711 -379.43711 -0.0087095717 -0.015672903 -0.024423608 0.013967796 -379.43711 0 1198600 -379.43711 -379.43711 1.3958174e-05 0.00033004486 -0.0036680359 0.0033798656 -379.43711 0 1198700 -379.43711 -379.43711 -1.2105246e-06 -9.632171e-07 6.1310115e-06 -8.7993681e-06 -379.43711 0 1198800 -379.43711 -379.43711 -1.0416989e-07 5.670249e-08 -2.7413596e-07 -9.50762e-08 -379.43711 0 1198856 -379.43711 -379.43711 -3.0562375e-08 -3.9654794e-08 -2.7714913e-08 -2.4317417e-08 -379.43711 0 Loop time of 1.71578 on 1 procs for 777 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 = -379.436755109 -379.437110889 -379.437110889 Force two-norm initial, final = 0.327487 5.20599e-11 Force max component initial, final = 0.243275 3.46812e-11 Final line search alpha, max atom move = 1 3.46812e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5284 | 1.5284 | 1.5284 | 0.0 | 89.08 Neigh | 0.020772 | 0.020772 | 0.020772 | 0.0 | 1.21 Comm | 0.048746 | 0.048746 | 0.048746 | 0.0 | 2.84 Output | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.02 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.05 Other | | 0.1166 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 1198856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198856 -379.42513 -379.42513 74.26531 -32.924006 31.458571 224.26137 -379.42513 0 1198900 -379.42528 -379.42528 -7.7595466 -3.4841091 -15.636305 -4.1582259 -379.42528 0 1199000 -379.42529 -379.42529 -1.3124009 -1.868611 -1.6594174 -0.40917418 -379.42529 0 1199100 -379.42529 -379.42529 -0.67513457 -0.94056678 -0.45646267 -0.62837426 -379.42529 0 1199200 -379.42529 -379.42529 0.76918984 1.0196366 0.70690178 0.58103112 -379.42529 0 1199300 -379.42529 -379.42529 0.0078729081 0.013128024 0.0099449238 0.0005457761 -379.42529 0 1199400 -379.42529 -379.42529 0.00022837265 0.0002840198 -0.0008550678 0.001256166 -379.42529 0 1199500 -379.42529 -379.42529 7.25431e-06 -1.7662934e-05 3.3892388e-05 5.5334761e-06 -379.42529 0 1199600 -379.42529 -379.42529 -2.4516394e-07 -1.8283374e-07 -3.7366832e-07 -1.7898976e-07 -379.42529 0 1199644 -379.42529 -379.42529 2.5356791e-08 2.6546956e-08 2.9814013e-08 1.9709404e-08 -379.42529 0 Loop time of 1.7594 on 1 procs for 788 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 = -379.42512723 -379.42529101 -379.42529101 Force two-norm initial, final = 0.201559 4.74324e-11 Force max component initial, final = 0.196104 2.60736e-11 Final line search alpha, max atom move = 1 2.60736e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5794 | 1.5794 | 1.5794 | 0.0 | 89.77 Neigh | 0.033271 | 0.033271 | 0.033271 | 0.0 | 1.89 Comm | 0.045413 | 0.045413 | 0.045413 | 0.0 | 2.58 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.05 Other | | 0.1003 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 1199644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199644 -379.43938 -379.43938 104.63519 173.4467 7.8985908 132.56026 -379.43938 0 1199700 -379.43944 -379.43944 -8.1998745 -6.8570558 -8.2480425 -9.4945252 -379.43944 0 1199800 -379.43944 -379.43944 -0.12047429 -0.78883104 0.10650126 0.3209069 -379.43944 0 1199900 -379.43944 -379.43944 0.013497022 0.01683844 0.0089914854 0.014661142 -379.43944 0 1200000 -379.43944 -379.43944 1.5471484e-05 6.4496697e-06 2.6705354e-05 1.3259429e-05 -379.43944 0 1200100 -379.43944 -379.43944 1.972767e-08 6.0566496e-09 1.8489999e-08 3.4636361e-08 -379.43944 0 1200181 -379.43944 -379.43944 4.8831779e-09 7.2536922e-09 4.0191796e-09 3.3766618e-09 -379.43944 0 Loop time of 1.00558 on 1 procs for 537 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.439384643 -379.439437508 -379.439437508 Force two-norm initial, final = 0.19182 9.56127e-12 Force max component initial, final = 0.151686 6.34364e-12 Final line search alpha, max atom move = 1 6.34364e-12 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90299 | 0.90299 | 0.90299 | 0.0 | 89.80 Neigh | 0.0082607 | 0.0082607 | 0.0082607 | 0.0 | 0.82 Comm | 0.022536 | 0.022536 | 0.022536 | 0.0 | 2.24 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.06 Other | | 0.0711 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 1200181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200181 -379.47814 -379.47814 79.980489 285.97896 -18.513944 -27.523551 -379.47814 0 1200200 -379.47828 -379.47828 12.984935 48.39206 19.782261 -29.219516 -379.47828 0 1200300 -379.4783 -379.4783 0.23186388 1.0587323 -0.54258228 0.17944161 -379.4783 0 1200400 -379.47831 -379.47831 0.082032684 -0.47700258 0.79121695 -0.06811631 -379.47831 0 1200500 -379.47831 -379.47831 0.21977286 0.18665042 0.24954423 0.22312393 -379.47831 0 1200600 -379.47831 -379.47831 -0.0003666227 -0.0021770935 0.0033938393 -0.0023166139 -379.47831 0 1200700 -379.47831 -379.47831 5.0080561e-05 -0.00051819854 0.0013798914 -0.00071145115 -379.47831 0 1200800 -379.47831 -379.47831 1.5172338e-06 0.00013025883 -6.2392166e-05 -6.3314962e-05 -379.47831 0 1200900 -379.47831 -379.47831 6.6149546e-06 6.3921461e-06 6.4397145e-06 7.0130031e-06 -379.47831 0 1200991 -379.47831 -379.47831 4.3115706e-07 5.813708e-07 3.6215826e-07 3.4994211e-07 -379.47831 0 Loop time of 1.47206 on 1 procs for 810 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 = -379.478137293 -379.478306068 -379.478306068 Force two-norm initial, final = 0.254975 6.73541e-10 Force max component initial, final = 0.250121 5.08399e-10 Final line search alpha, max atom move = 1 5.08399e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3099 | 1.3099 | 1.3099 | 0.0 | 88.99 Neigh | 0.01613 | 0.01613 | 0.01613 | 0.0 | 1.10 Comm | 0.04024 | 0.04024 | 0.04024 | 0.0 | 2.73 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.05 Other | | 0.1048 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 1200991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200991 -379.54003 -379.54003 -45.215554 191.65147 -53.270886 -274.02725 -379.54003 0 1201000 -379.54065 -379.54065 -188.15344 -47.612103 -293.938 -222.91021 -379.54065 0 1201100 -379.541 -379.541 -2.2637829 0.89544255 -7.2946744 -0.39211681 -379.541 0 1201200 -379.54101 -379.54101 -0.016621472 -0.037980468 -0.13993102 0.12804707 -379.54101 0 1201300 -379.54101 -379.54101 0.13076937 0.20305225 0.12167025 0.067585618 -379.54101 0 1201400 -379.54101 -379.54101 -0.00051993687 0.018991736 -0.00045277356 -0.020098773 -379.54101 0 1201500 -379.54101 -379.54101 4.3473643e-05 4.2916538e-05 4.2098031e-05 4.5406361e-05 -379.54101 0 1201600 -379.54101 -379.54101 -5.0411366e-08 -2.9832092e-06 2.1563976e-06 6.7557746e-07 -379.54101 0 1201700 -379.54101 -379.54101 -5.2581576e-08 -4.9100144e-08 -5.0276226e-08 -5.8368357e-08 -379.54101 0 1201748 -379.54101 -379.54101 -2.641619e-09 4.4430564e-08 1.4370004e-08 -6.6725425e-08 -379.54101 0 Loop time of 1.82117 on 1 procs for 757 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 = -379.540030072 -379.541009259 -379.541009259 Force two-norm initial, final = 0.308791 7.35432e-11 Force max component initial, final = 0.239669 5.83626e-11 Final line search alpha, max atom move = 1 5.83626e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.578 | 1.578 | 1.578 | 0.0 | 86.65 Neigh | 0.094913 | 0.094913 | 0.094913 | 0.0 | 5.21 Comm | 0.045775 | 0.045775 | 0.045775 | 0.0 | 2.51 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.04 Other | | 0.1016 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201748 -379.62692 -379.62692 -200.93973 17.053352 -91.504849 -528.36769 -379.62692 0 1201800 -379.62936 -379.62936 -6.7730404 -3.6453838 20.11925 -36.792988 -379.62936 0 1201900 -379.62945 -379.62945 9.3233674 1.338507 5.5463204 21.085275 -379.62945 0 1202000 -379.62946 -379.62946 2.7855907 1.5949199 -0.79878724 7.5606394 -379.62946 0 1202100 -379.62946 -379.62946 0.059202048 0.16187016 0.077062663 -0.061326676 -379.62946 0 1202200 -379.62946 -379.62946 0.21263808 0.38573218 0.099325981 0.15285608 -379.62946 0 1202300 -379.62946 -379.62946 -0.0076602717 -1.2709341e-05 -0.028662533 0.005694427 -379.62946 0 1202400 -379.62946 -379.62946 -0.00026688796 -0.0013854531 -0.0023944835 0.0029792727 -379.62946 0 1202500 -379.62946 -379.62946 -2.7876292e-06 0.0002829769 0.00012152004 -0.00041285983 -379.62946 0 1202600 -379.62946 -379.62946 2.6285471e-08 5.2609385e-08 3.2046319e-08 -5.7992903e-09 -379.62946 0 1202700 -379.62946 -379.62946 5.1408552e-09 4.7560075e-09 6.9931415e-09 3.6734167e-09 -379.62946 0 1202756 -379.62946 -379.62946 -1.8689359e-09 -3.7199839e-09 1.2686919e-10 -2.0136929e-09 -379.62946 0 Loop time of 2.01584 on 1 procs for 1008 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 = -379.626922664 -379.629459304 -379.629459304 Force two-norm initial, final = 0.489484 3.83826e-12 Force max component initial, final = 0.462038 3.25174e-12 Final line search alpha, max atom move = 1 3.25174e-12 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7282 | 1.7282 | 1.7282 | 0.0 | 85.73 Neigh | 0.10202 | 0.10202 | 0.10202 | 0.0 | 5.06 Comm | 0.050326 | 0.050326 | 0.050326 | 0.0 | 2.50 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.017091 | 0.017091 | 0.017091 | 0.0 | 0.85 Other | | 0.118 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 1202756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202756 -379.73869 -379.73869 -216.76025 84.434263 -98.620833 -636.09419 -379.73869 0 1202800 -379.7417 -379.7417 -57.911695 -74.391468 -38.795695 -60.54792 -379.7417 0 1202900 -379.74188 -379.74188 -19.232413 -33.319091 -29.989098 5.61095 -379.74188 0 1203000 -379.74189 -379.74189 7.0922061 4.2464216 6.0552442 10.974952 -379.74189 0 1203100 -379.74189 -379.74189 0.26499776 0.12741688 0.18616328 0.48141312 -379.74189 0 1203200 -379.74189 -379.74189 0.0022442608 0.016841661 -0.012131486 0.0020226072 -379.74189 0 1203300 -379.74189 -379.74189 -0.0012574928 -0.00035959455 0.00010506435 -0.0035179482 -379.74189 0 1203400 -379.74189 -379.74189 -2.920529e-05 -7.0422516e-05 -5.277503e-06 -1.191585e-05 -379.74189 0 1203500 -379.74189 -379.74189 -2.2223597e-06 -2.2655496e-06 -2.2053787e-06 -2.1961508e-06 -379.74189 0 1203600 -379.74189 -379.74189 -1.7796045e-08 -1.9732295e-08 -2.5312392e-08 -8.3434481e-09 -379.74189 0 1203649 -379.74189 -379.74189 -3.3521197e-09 -6.0181902e-09 1.3366151e-09 -5.3747841e-09 -379.74189 0 Loop time of 2.30453 on 1 procs for 893 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 = -379.738693418 -379.741891448 -379.741891448 Force two-norm initial, final = 0.590612 1.14543e-11 Force max component initial, final = 0.556041 5.2584e-12 Final line search alpha, max atom move = 1 5.2584e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9255 | 1.9255 | 1.9255 | 0.0 | 83.55 Neigh | 0.20291 | 0.20291 | 0.20291 | 0.0 | 8.80 Comm | 0.053742 | 0.053742 | 0.053742 | 0.0 | 2.33 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.04 Other | | 0.1213 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35899 ave 35899 max 35899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35899 Ave neighs/atom = 309.474 Neighbor list builds = 188 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203649 -379.86673 -379.86673 -126.74698 295.04038 -72.696523 -602.5848 -379.86673 0 1203700 -379.86933 -379.86933 -4.1139059 10.141137 -21.132757 -1.3500972 -379.86933 0 1203800 -379.8694 -379.8694 -0.70809503 1.2372979 -0.67007372 -2.6915093 -379.8694 0 1203900 -379.86941 -379.86941 0.22358897 0.19227979 0.18149975 0.29698738 -379.86941 0 1204000 -379.86941 -379.86941 -0.00095824635 -0.0025038894 -0.00058092452 0.00021007483 -379.86941 0 1204100 -379.86941 -379.86941 -1.2316617e-05 -1.0521343e-05 -1.3688709e-05 -1.27398e-05 -379.86941 0 1204176 -379.86941 -379.86941 2.4592449e-09 4.8059256e-09 3.6696008e-09 -1.0977918e-09 -379.86941 0 Loop time of 1.58826 on 1 procs for 527 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.866734586 -379.869405217 -379.869405217 Force two-norm initial, final = 0.610703 8.48253e-12 Force max component initial, final = 0.526565 4.19764e-12 Final line search alpha, max atom move = 1 4.19764e-12 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4125 | 1.4125 | 1.4125 | 0.0 | 88.94 Neigh | 0.068419 | 0.068419 | 0.068419 | 0.0 | 4.31 Comm | 0.024097 | 0.024097 | 0.024097 | 0.0 | 1.52 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.04 Other | | 0.08252 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 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 : 1204176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204176 -379.9979 -379.9979 -18.14066 471.34595 -33.569868 -492.19806 -379.9979 0 1204200 -379.9995 -379.9995 -72.463064 -156.05094 -101.55209 40.213837 -379.9995 0 1204300 -379.99964 -379.99964 -3.4337914 -1.6147489 -4.4244678 -4.2621574 -379.99964 0 1204400 -379.99964 -379.99964 -2.5220097 -1.3448205 -3.7748353 -2.4463734 -379.99964 0 1204500 -379.99964 -379.99964 1.7983007 1.3292129 1.6806606 2.3850286 -379.99964 0 1204600 -379.99964 -379.99964 0.30338039 0.44693576 0.22065891 0.24254651 -379.99964 0 1204700 -379.99964 -379.99964 0.0033016847 0.021365989 -0.011381861 -7.907348e-05 -379.99964 0 1204800 -379.99964 -379.99964 0.00021239541 3.9304703e-05 0.00030242669 0.00029545483 -379.99964 0 1204853 -379.99964 -379.99964 -0.00055136537 -0.0020946665 0.0026206258 -0.0021800555 -379.99964 0 Loop time of 1.38013 on 1 procs for 677 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 = -379.99789815 -379.99964285 -379.99964285 Force two-norm initial, final = 0.611138 3.54978e-06 Force max component initial, final = 0.43001 2.28963e-06 Final line search alpha, max atom move = 1 2.28963e-06 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1893 | 1.1893 | 1.1893 | 0.0 | 86.17 Neigh | 0.073985 | 0.073985 | 0.073985 | 0.0 | 5.36 Comm | 0.03057 | 0.03057 | 0.03057 | 0.0 | 2.22 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.06 Other | | 0.08534 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204853 -380.12076 -380.12076 33.930999 480.38702 -10.568339 -368.02568 -380.12076 0 1204900 -380.12169 -380.12169 -1.7694202 27.945299 -17.016075 -16.237485 -380.12169 0 1205000 -380.12171 -380.12171 -0.0013946428 0.33052631 -2.9032801 2.5685698 -380.12171 0 1205100 -380.12171 -380.12171 -0.0047383371 -0.39994932 -0.82899658 1.2147309 -380.12171 0 1205200 -380.12171 -380.12171 -0.16223908 -0.43251432 -0.58262435 0.52842142 -380.12171 0 1205300 -380.12171 -380.12171 0.0064878946 0.012554228 0.0071598597 -0.00025040387 -380.12171 0 1205400 -380.12171 -380.12171 0.00024729901 -0.00042474164 0.00075761791 0.00040902077 -380.12171 0 1205486 -380.12171 -380.12171 3.3150023e-06 9.4703586e-07 -1.9031814e-06 1.0901152e-05 -380.12171 0 Loop time of 1.66781 on 1 procs for 633 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 = -380.120764744 -380.121714512 -380.121714512 Force two-norm initial, final = 0.538526 1.02982e-08 Force max component initial, final = 0.419656 9.52506e-09 Final line search alpha, max atom move = 1 9.52506e-09 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4866 | 1.4866 | 1.4866 | 0.0 | 89.14 Neigh | 0.059402 | 0.059402 | 0.059402 | 0.0 | 3.56 Comm | 0.025814 | 0.025814 | 0.025814 | 0.0 | 1.55 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.04 Other | | 0.09518 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1205486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205486 -380.2288 -380.2288 36.48181 378.69397 8.4750249 -277.72357 -380.2288 0 1205500 -380.22919 -380.22919 9.2620981 -28.756053 5.036599 51.505748 -380.22919 0 1205600 -380.22926 -380.22926 -0.040356104 -0.10716858 0.074792533 -0.088692263 -380.22926 0 1205700 -380.22926 -380.22926 -0.48743234 -0.43709259 -0.2078811 -0.81732333 -380.22926 0 1205800 -380.22926 -380.22926 0.0058232285 -0.011929742 -0.00082641727 0.030225845 -380.22926 0 1205894 -380.22926 -380.22926 -4.7300794e-05 2.4526376e-06 -0.00010343689 -4.0918134e-05 -380.22926 0 Loop time of 1.07427 on 1 procs for 408 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 = -380.228799346 -380.229258944 -380.229258944 Force two-norm initial, final = 0.416024 1.04922e-07 Force max component initial, final = 0.330814 9.03666e-08 Final line search alpha, max atom move = 1 9.03666e-08 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93289 | 0.93289 | 0.93289 | 0.0 | 86.84 Neigh | 0.05569 | 0.05569 | 0.05569 | 0.0 | 5.18 Comm | 0.019442 | 0.019442 | 0.019442 | 0.0 | 1.81 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.04 Other | | 0.06569 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1205894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205894 -380.31922 -380.31922 19.241597 277.21796 53.76891 -273.26208 -380.31922 0 1205900 -380.31943 -380.31943 -18.514098 -36.860937 -18.110621 -0.57073573 -380.31943 0 1206000 -380.31954 -380.31954 0.19148027 -2.1687519 -0.1777275 2.9209202 -380.31954 0 1206100 -380.31954 -380.31954 0.54242705 -0.52078583 1.207698 0.94036898 -380.31954 0 1206200 -380.31954 -380.31954 -0.35246586 -0.39389533 0.3106684 -0.97417064 -380.31954 0 1206300 -380.31954 -380.31954 0.10075604 -0.11144525 0.19424388 0.21946949 -380.31954 0 1206400 -380.31954 -380.31954 0.0049014177 0.013030744 -0.0018154288 0.0034889378 -380.31954 0 1206500 -380.31954 -380.31954 7.8553362e-05 4.8905994e-05 6.0390532e-05 0.00012636356 -380.31954 0 1206510 -380.31954 -380.31954 0.00015069388 9.7372751e-05 0.00018339308 0.00017131581 -380.31954 0 Loop time of 1.53681 on 1 procs for 616 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 = -380.319219017 -380.319541097 -380.319541097 Force two-norm initial, final = 0.346861 2.79426e-07 Force max component initial, final = 0.242168 1.60208e-07 Final line search alpha, max atom move = 1 1.60208e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.364 | 1.364 | 1.364 | 0.0 | 88.75 Neigh | 0.026999 | 0.026999 | 0.026999 | 0.0 | 1.76 Comm | 0.02584 | 0.02584 | 0.02584 | 0.0 | 1.68 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.05 Other | | 0.1191 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1206510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206510 -380.39144 -380.39144 -10.178936 159.04681 111.89512 -301.47873 -380.39144 0 1206600 -380.39176 -380.39176 5.9149044 -5.8307623 7.4630728 16.112403 -380.39176 0 1206700 -380.39177 -380.39177 0.41064332 0.39619657 0.28439063 0.55134276 -380.39177 0 1206800 -380.39177 -380.39177 -0.024960607 -0.034944953 -0.018234326 -0.021702542 -380.39177 0 1206900 -380.39177 -380.39177 -0.0019895543 0.0008930744 -0.0099556997 0.0030939623 -380.39177 0 1207000 -380.39177 -380.39177 -1.7488563e-05 -7.8198846e-05 1.4332521e-05 1.1400635e-05 -380.39177 0 1207042 -380.39177 -380.39177 -5.952999e-06 -2.555218e-05 5.4234065e-05 -4.6540883e-05 -380.39177 0 Loop time of 1.23017 on 1 procs for 532 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 = -380.391438621 -380.391768419 -380.391768419 Force two-norm initial, final = 0.316702 6.6486e-08 Force max component initial, final = 0.263359 4.73728e-08 Final line search alpha, max atom move = 1 4.73728e-08 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0605 | 1.0605 | 1.0605 | 0.0 | 86.21 Neigh | 0.049762 | 0.049762 | 0.049762 | 0.0 | 4.05 Comm | 0.031315 | 0.031315 | 0.031315 | 0.0 | 2.55 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.04 Other | | 0.08797 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 1207042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207042 -380.44494 -380.44494 -25.972823 31.229568 174.64742 -283.79546 -380.44494 0 1207100 -380.44523 -380.44523 -7.1566439 5.921216 -7.5719981 -19.81915 -380.44523 0 1207200 -380.44524 -380.44524 -3.9426973 -4.669292 -4.4508561 -2.7079437 -380.44524 0 1207300 -380.44524 -380.44524 -1.6546848 -0.95491657 -1.7175707 -2.2915672 -380.44524 0 1207400 -380.44524 -380.44524 0.27629957 0.5046499 0.097704907 0.22654392 -380.44524 0 1207500 -380.44524 -380.44524 0.0098825731 0.033858003 -0.044823959 0.040613675 -380.44524 0 1207542 -380.44524 -380.44524 0.0019451002 0.00014363599 0.0018097243 0.0038819405 -380.44524 0 Loop time of 0.988912 on 1 procs for 500 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 = -380.44493702 -380.445239625 -380.445239625 Force two-norm initial, final = 0.295503 3.77193e-06 Force max component initial, final = 0.247903 3.39147e-06 Final line search alpha, max atom move = 1 3.39147e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86494 | 0.86494 | 0.86494 | 0.0 | 87.46 Neigh | 0.034302 | 0.034302 | 0.034302 | 0.0 | 3.47 Comm | 0.022585 | 0.022585 | 0.022585 | 0.0 | 2.28 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.01 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.06 Other | | 0.06641 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 1207542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207542 -380.47843 -380.47843 -21.735002 -85.401741 234.80895 -214.61221 -380.47843 0 1207600 -380.47863 -380.47863 10.236188 24.804367 -15.439948 21.344145 -380.47863 0 1207700 -380.47863 -380.47863 0.35694699 -0.67462636 0.98669936 0.75876797 -380.47863 0 1207800 -380.47863 -380.47863 0.114944 0.052198006 0.12574343 0.16689055 -380.47863 0 1207900 -380.47863 -380.47863 0.01237652 0.11963158 0.0042824518 -0.086784471 -380.47863 0 1208000 -380.47863 -380.47863 5.3328657e-05 -5.8606106e-05 2.0382416e-05 0.00019820966 -380.47863 0 1208100 -380.47863 -380.47863 2.3465749e-05 1.183234e-05 3.1518229e-05 2.7046678e-05 -380.47863 0 1208200 -380.47863 -380.47863 8.4502679e-08 -3.4462515e-07 1.0712646e-07 4.9100673e-07 -380.47863 0 1208300 -380.47863 -380.47863 -4.406364e-09 -5.3275561e-09 -3.2381707e-09 -4.653365e-09 -380.47863 0 1208314 -380.47863 -380.47863 -5.2346122e-10 -1.332007e-09 7.2624964e-10 -9.6462625e-10 -380.47863 0 Loop time of 1.83677 on 1 procs for 772 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 = -380.478428117 -380.47863174 -380.47863174 Force two-norm initial, final = 0.289886 4.24668e-12 Force max component initial, final = 0.205102 1.16352e-12 Final line search alpha, max atom move = 1 1.16352e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6023 | 1.6023 | 1.6023 | 0.0 | 87.24 Neigh | 0.040162 | 0.040162 | 0.040162 | 0.0 | 2.19 Comm | 0.047431 | 0.047431 | 0.047431 | 0.0 | 2.58 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.04 Other | | 0.1459 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36006 ave 36006 max 36006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36006 Ave neighs/atom = 310.397 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208314 -380.49033 -380.49033 -9.7348567 -195.40645 281.01127 -114.80939 -380.49033 0 1208400 -380.49044 -380.49044 0.40745386 0.33581213 0.40474095 0.48180851 -380.49044 0 1208500 -380.49044 -380.49044 0.041317254 0.09821873 0.017138216 0.0085948154 -380.49044 0 1208600 -380.49044 -380.49044 -0.0030532558 -0.0035682739 -0.0023780601 -0.0032134334 -380.49044 0 1208700 -380.49044 -380.49044 2.2657429e-06 1.9456775e-05 -1.4712281e-05 2.052735e-06 -380.49044 0 1208800 -380.49044 -380.49044 -9.3409501e-08 -1.2280313e-07 -7.4560019e-08 -8.2865357e-08 -380.49044 0 1208883 -380.49044 -380.49044 7.6753768e-09 7.9404342e-09 7.9216257e-09 7.1640706e-09 -380.49044 0 Loop time of 1.2968 on 1 procs for 569 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 = -380.490326635 -380.490435996 -380.490435996 Force two-norm initial, final = 0.316301 1.24045e-11 Force max component initial, final = 0.24545 6.93654e-12 Final line search alpha, max atom move = 1 6.93654e-12 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1438 | 1.1438 | 1.1438 | 0.0 | 88.20 Neigh | 0.019711 | 0.019711 | 0.019711 | 0.0 | 1.52 Comm | 0.03725 | 0.03725 | 0.03725 | 0.0 | 2.87 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.04 Other | | 0.09537 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36014 ave 36014 max 36014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36014 Ave neighs/atom = 310.466 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 : 1208883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208883 -380.47919 -380.47919 3.0129481 -278.10678 295.84665 -8.701024 -380.47919 0 1208900 -380.47926 -380.47926 -2.1336168 -3.4017905 -0.60435618 -2.3947038 -380.47926 0 1209000 -380.47926 -380.47926 -1.06808 -1.742241 -2.4553525 0.99335346 -380.47926 0 1209100 -380.47926 -380.47926 -1.2880716 -1.2866637 -1.876332 -0.70121922 -380.47926 0 1209200 -380.47926 -380.47926 -0.094201628 -0.091175152 -0.074102881 -0.11732685 -380.47926 0 1209300 -380.47926 -380.47926 0.017952114 0.01769593 0.017395618 0.018764794 -380.47926 0 1209400 -380.47926 -380.47926 -0.0011185442 -0.0021505777 -0.00061784014 -0.00058721481 -380.47926 0 1209500 -380.47926 -380.47926 2.1028027e-05 1.7517605e-05 2.4494245e-05 2.1072231e-05 -380.47926 0 1209600 -380.47926 -380.47926 -5.9364554e-09 -1.4086587e-08 1.7649197e-07 -1.8021475e-07 -380.47926 0 1209687 -380.47926 -380.47926 -1.3053057e-08 2.1555682e-08 -1.2396585e-08 -4.8318269e-08 -380.47926 0 Loop time of 2.04603 on 1 procs for 804 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 = -380.479190893 -380.479263544 -380.479263544 Force two-norm initial, final = 0.355061 4.83418e-11 Force max component initial, final = 0.258404 4.22032e-11 Final line search alpha, max atom move = 1 4.22032e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8165 | 1.8165 | 1.8165 | 0.0 | 88.78 Neigh | 0.0046499 | 0.0046499 | 0.0046499 | 0.0 | 0.23 Comm | 0.033934 | 0.033934 | 0.033934 | 0.0 | 1.66 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.04 Other | | 0.1899 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 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 : 1209687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209687 -380.44468 -380.44468 -10.334226 -358.00468 249.88204 77.119963 -380.44468 0 1209700 -380.44475 -380.44475 -2.2719402 1.1622179 -3.4827303 -4.4953083 -380.44475 0 1209800 -380.44476 -380.44476 0.34327129 0.3315463 0.31946789 0.37879967 -380.44476 0 1209900 -380.44476 -380.44476 0.80056519 0.57186094 0.87354233 0.95629228 -380.44476 0 1210000 -380.44476 -380.44476 0.057501626 -0.0048049751 0.094258215 0.083051637 -380.44476 0 1210100 -380.44476 -380.44476 0.013499957 0.032195069 0.018245076 -0.0099402749 -380.44476 0 1210200 -380.44476 -380.44476 -0.00010013864 -8.0022208e-05 -0.00022382162 3.4279055e-06 -380.44476 0 1210300 -380.44476 -380.44476 -3.0000158e-07 2.7615822e-06 1.6107815e-06 -5.2723685e-06 -380.44476 0 1210400 -380.44476 -380.44476 -4.2538287e-08 1.528707e-07 -7.6165787e-08 -2.0431978e-07 -380.44476 0 1210443 -380.44476 -380.44476 1.7987867e-08 1.8977112e-09 2.3592331e-08 2.8473559e-08 -380.44476 0 Loop time of 2.16722 on 1 procs for 756 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.444675994 -380.444756033 -380.444756033 Force two-norm initial, final = 0.38744 4.82574e-11 Force max component initial, final = 0.312694 2.48684e-11 Final line search alpha, max atom move = 1 2.48684e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.949 | 1.949 | 1.949 | 0.0 | 89.93 Neigh | 0.0088522 | 0.0088522 | 0.0088522 | 0.0 | 0.41 Comm | 0.029974 | 0.029974 | 0.029974 | 0.0 | 1.38 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.04 Other | | 0.1783 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 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 : 1210443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210443 -380.38892 -380.38892 -27.424574 -419.04058 167.39704 169.36981 -380.38892 0 1210500 -380.38904 -380.38904 0.53616976 -2.146295 0.060680633 3.6941237 -380.38904 0 1210600 -380.38904 -380.38904 1.0702944 0.64494931 1.4719718 1.0939621 -380.38904 0 1210700 -380.38904 -380.38904 -0.51749 -1.2072985 -0.89664018 0.55146866 -380.38904 0 1210800 -380.38904 -380.38904 1.1861695 0.4749552 1.4562117 1.6273414 -380.38904 0 1210900 -380.38904 -380.38904 -0.072701667 -0.12175154 -0.077133025 -0.019220432 -380.38904 0 1211000 -380.38904 -380.38904 -0.0016730091 0.0006798756 -0.0030031184 -0.0026957846 -380.38904 0 1211100 -380.38904 -380.38904 -0.0045067497 -0.0017599564 -0.0084510687 -0.0033092242 -380.38904 0 1211199 -380.38904 -380.38904 -3.0781385e-06 1.9515452e-06 -4.4174345e-05 3.2988384e-05 -380.38904 0 Loop time of 1.48693 on 1 procs for 756 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 = -380.388915617 -380.389038086 -380.389038086 Force two-norm initial, final = 0.421336 1.50314e-07 Force max component initial, final = 0.366001 5.13854e-08 Final line search alpha, max atom move = 1 5.13854e-08 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3525 | 1.3525 | 1.3525 | 0.0 | 90.96 Neigh | 0.012478 | 0.012478 | 0.012478 | 0.0 | 0.84 Comm | 0.02975 | 0.02975 | 0.02975 | 0.0 | 2.00 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.05 Other | | 0.09125 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35982 ave 35982 max 35982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35982 Ave neighs/atom = 310.19 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 : 1211199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211199 -380.31622 -380.31622 -0.91220774 -423.97304 108.67783 312.55858 -380.31622 0 1211200 -380.3163 -380.3163 -0.74937598 -20.310729 60.294592 -42.231992 -380.3163 0 1211300 -380.31654 -380.31654 7.1608656 3.4569609 2.5690274 15.456609 -380.31654 0 1211400 -380.31654 -380.31654 0.25971879 0.060416206 0.18306861 0.53567157 -380.31654 0 1211500 -380.31654 -380.31654 -0.0062894288 -0.013237218 -0.0056216648 -9.4033292e-06 -380.31654 0 1211600 -380.31654 -380.31654 -1.7244577e-05 8.4500442e-05 -6.382737e-05 -7.2406804e-05 -380.31654 0 1211606 -380.31654 -380.31654 -7.46343e-05 -0.00015480032 -5.9594479e-05 -9.5081053e-06 -380.31654 0 Loop time of 0.875719 on 1 procs for 407 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 = -380.316216612 -380.31653614 -380.31653614 Force two-norm initial, final = 0.471958 2.57412e-07 Force max component initial, final = 0.370301 1.35243e-07 Final line search alpha, max atom move = 1 1.35243e-07 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78735 | 0.78735 | 0.78735 | 0.0 | 89.91 Neigh | 0.022706 | 0.022706 | 0.022706 | 0.0 | 2.59 Comm | 0.016725 | 0.016725 | 0.016725 | 0.0 | 1.91 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.05 Other | | 0.04843 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 Neighbor list builds = 35 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211606 -380.23293 -380.23293 40.972048 -405.64218 70.115075 458.44325 -380.23293 0 1211700 -380.2337 -380.2337 -4.8965744 -6.0447313 -4.0963556 -4.5486363 -380.2337 0 1211800 -380.2337 -380.2337 -0.053211215 -0.50129052 -0.69000571 1.0316626 -380.2337 0 1211900 -380.2337 -380.2337 -0.12432315 -0.21802538 -0.12939436 -0.025549714 -380.2337 0 1212000 -380.2337 -380.2337 0.00098886696 0.0072871901 -0.012951987 0.0086313981 -380.2337 0 1212100 -380.2337 -380.2337 -3.0034431e-06 -6.238274e-06 -5.9229051e-06 3.1508498e-06 -380.2337 0 1212156 -380.2337 -380.2337 -1.0048753e-06 -3.0546281e-06 -1.9727295e-06 2.0127317e-06 -380.2337 0 Loop time of 1.24404 on 1 procs for 550 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 = -380.232932465 -380.233697627 -380.233697627 Force two-norm initial, final = 0.544661 3.64247e-09 Force max component initial, final = 0.400407 2.66874e-09 Final line search alpha, max atom move = 1 2.66874e-09 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0728 | 1.0728 | 1.0728 | 0.0 | 86.23 Neigh | 0.06051 | 0.06051 | 0.06051 | 0.0 | 4.86 Comm | 0.025371 | 0.025371 | 0.025371 | 0.0 | 2.04 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.05 Other | | 0.08461 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 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 : 1212156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212156 -380.14808 -380.14808 106.93759 -283.4202 67.572972 536.65999 -380.14808 0 1212200 -380.14922 -380.14922 -0.90030593 1.5271361 8.3809616 -12.609016 -380.14922 0 1212300 -380.14925 -380.14925 -1.1590189 -1.620442 -1.4734593 -0.38315531 -380.14925 0 1212400 -380.14925 -380.14925 -0.81142787 -0.04107237 -0.02400362 -2.3692076 -380.14925 0 1212500 -380.14925 -380.14925 0.017517185 0.22934511 0.43787861 -0.61467216 -380.14925 0 1212581 -380.14925 -380.14925 0.076880872 0.02996033 0.10312668 0.097555611 -380.14925 0 Loop time of 0.924424 on 1 procs for 425 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 = -380.148081627 -380.149251658 -380.149251658 Force two-norm initial, final = 0.544767 0.000144271 Force max component initial, final = 0.468736 9.00806e-05 Final line search alpha, max atom move = 1 9.00806e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79699 | 0.79699 | 0.79699 | 0.0 | 86.21 Neigh | 0.037032 | 0.037032 | 0.037032 | 0.0 | 4.01 Comm | 0.028935 | 0.028935 | 0.028935 | 0.0 | 3.13 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.05 Other | | 0.06094 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 1212581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212581 -380.07134 -380.07134 129.64403 -184.70043 75.125557 498.50697 -380.07134 0 1212600 -380.07234 -380.07234 -20.935277 -8.7973356 -26.860916 -27.147581 -380.07234 0 1212700 -380.07246 -380.07246 -0.82921701 1.7231081 1.2137014 -5.4244605 -380.07246 0 1212800 -380.07246 -380.07246 -0.0079601565 -0.63109152 -0.46925425 1.0764653 -380.07246 0 1212900 -380.07246 -380.07246 -0.22776181 -0.14319358 -0.21638996 -0.32370187 -380.07246 0 1213000 -380.07246 -380.07246 0.027122124 -0.028202309 0.044692313 0.064876367 -380.07246 0 1213100 -380.07246 -380.07246 0.00012696531 7.3103219e-05 0.00018065575 0.00012713696 -380.07246 0 1213200 -380.07246 -380.07246 1.0941648e-05 2.9639067e-05 -9.4833161e-07 4.1342095e-06 -380.07246 0 1213300 -380.07246 -380.07246 4.6585697e-09 -1.6415274e-08 3.0178971e-09 2.7373086e-08 -380.07246 0 1213400 -380.07246 -380.07246 -3.9143538e-08 -2.2732199e-08 -4.7283185e-08 -4.7415231e-08 -380.07246 0 1213402 -380.07246 -380.07246 3.2255464e-09 1.2285685e-09 4.1007763e-09 4.3472944e-09 -380.07246 0 Loop time of 1.88789 on 1 procs for 821 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 = -380.071339302 -380.07246244 -380.07246244 Force two-norm initial, final = 0.482198 6.61855e-12 Force max component initial, final = 0.435449 3.79694e-12 Final line search alpha, max atom move = 1 3.79694e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.679 | 1.679 | 1.679 | 0.0 | 88.93 Neigh | 0.048432 | 0.048432 | 0.048432 | 0.0 | 2.57 Comm | 0.049207 | 0.049207 | 0.049207 | 0.0 | 2.61 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.016952 | 0.016952 | 0.016952 | 0.0 | 0.90 Other | | 0.09413 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213402 -380.00805 -380.00805 41.914802 -280.25886 64.414339 341.58893 -380.00805 0 1213500 -380.00865 -380.00865 4.6132088 -0.17239749 6.0554722 7.9565518 -380.00865 0 1213600 -380.00865 -380.00865 -0.23787042 -0.0026407923 -0.5998666 -0.11110386 -380.00865 0 1213700 -380.00865 -380.00865 -0.061970802 -0.17822354 -0.044338541 0.036649679 -380.00865 0 1213800 -380.00865 -380.00865 -0.0011433849 0.0086143276 0.0067143742 -0.018758857 -380.00865 0 1213900 -380.00865 -380.00865 -3.3749827e-05 -1.1731851e-05 -1.7936941e-05 -7.1580688e-05 -380.00865 0 1213996 -380.00865 -380.00865 4.4137584e-07 2.8431029e-07 9.2845497e-07 1.1136227e-07 -380.00865 0 Loop time of 1.0468 on 1 procs for 594 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.008052113 -380.008652021 -380.008652021 Force two-norm initial, final = 0.39862 8.55075e-10 Force max component initial, final = 0.298412 8.11102e-10 Final line search alpha, max atom move = 1 8.11102e-10 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9308 | 0.9308 | 0.9308 | 0.0 | 88.92 Neigh | 0.021724 | 0.021724 | 0.021724 | 0.0 | 2.08 Comm | 0.023469 | 0.023469 | 0.023469 | 0.0 | 2.24 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.06 Other | | 0.0701 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213996 -379.96005 -379.96005 -31.264643 -322.69292 40.192226 188.70677 -379.96005 0 1214000 -379.96013 -379.96013 231.81692 219.08114 294.50895 181.86067 -379.96013 0 1214100 -379.96027 -379.96027 -9.7400662 -13.611373 2.0863418 -17.695167 -379.96027 0 1214200 -379.96027 -379.96027 0.7717557 0.71931065 0.31552453 1.2804319 -379.96027 0 1214300 -379.96027 -379.96027 1.8530062 1.748532 2.3291823 1.4813045 -379.96027 0 1214400 -379.96027 -379.96027 -0.019238155 -0.080805073 0.0033468241 0.019743785 -379.96027 0 1214459 -379.96027 -379.96027 0.0060183638 0.052063512 -0.014243148 -0.019765273 -379.96027 0 Loop time of 0.91049 on 1 procs for 463 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 = -379.960051542 -379.960267085 -379.960267085 Force two-norm initial, final = 0.331786 5.06051e-05 Force max component initial, final = 0.281915 4.54921e-05 Final line search alpha, max atom move = 1 4.54921e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80106 | 0.80106 | 0.80106 | 0.0 | 87.98 Neigh | 0.033375 | 0.033375 | 0.033375 | 0.0 | 3.67 Comm | 0.019747 | 0.019747 | 0.019747 | 0.0 | 2.17 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.05 Other | | 0.05572 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1214459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214459 -379.93117 -379.93117 -34.744098 -195.38643 8.8780429 82.276096 -379.93117 0 1214500 -379.93122 -379.93122 2.2251567 4.6101511 1.0839751 0.9813439 -379.93122 0 1214600 -379.93122 -379.93122 -0.25924131 0.36991152 -1.1980507 0.050415243 -379.93122 0 1214700 -379.93122 -379.93122 -0.0029174867 0.0043316315 -0.021674977 0.0085908856 -379.93122 0 1214800 -379.93122 -379.93122 -0.0098778316 -0.0053827908 -0.010778402 -0.013472302 -379.93122 0 1214900 -379.93122 -379.93122 -4.4233203e-05 -1.9124552e-06 -8.9725557e-05 -4.1061596e-05 -379.93122 0 1214907 -379.93122 -379.93122 1.1379964e-05 5.394379e-06 7.7478952e-06 2.0997618e-05 -379.93122 0 Loop time of 0.859531 on 1 procs for 448 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 = -379.931173101 -379.93121846 -379.93121846 Force two-norm initial, final = 0.186416 2.04725e-08 Force max component initial, final = 0.170694 1.83426e-08 Final line search alpha, max atom move = 1 1.83426e-08 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77493 | 0.77493 | 0.77493 | 0.0 | 90.16 Neigh | 0.015869 | 0.015869 | 0.015869 | 0.0 | 1.85 Comm | 0.017186 | 0.017186 | 0.017186 | 0.0 | 2.00 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.01 Modify | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.05 Other | | 0.05101 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1214907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214907 -379.92478 -379.92478 -12.198218 -4.5146541 -23.469941 -8.610059 -379.92478 0 1215000 -379.92479 -379.92479 -0.66596355 -0.87124632 -1.5811487 0.45450431 -379.92479 0 1215100 -379.92479 -379.92479 -0.4748199 0.35732556 -1.1835274 -0.59825788 -379.92479 0 1215200 -379.92479 -379.92479 -0.012054549 -0.12690835 0.46571141 -0.3749667 -379.92479 0 1215300 -379.92479 -379.92479 -0.0016408387 -0.021005697 -0.0051744834 0.021257664 -379.92479 0 1215351 -379.92479 -379.92479 0.02775558 0.031772567 0.0056649677 0.045829207 -379.92479 0 Loop time of 0.72754 on 1 procs for 444 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 = -379.924777027 -379.924785604 -379.924785604 Force two-norm initial, final = 0.0246041 5.34909e-05 Force max component initial, final = 0.0205035 4.00363e-05 Final line search alpha, max atom move = 1 4.00363e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65763 | 0.65763 | 0.65763 | 0.0 | 90.39 Neigh | 0.0053751 | 0.0053751 | 0.0053751 | 0.0 | 0.74 Comm | 0.015989 | 0.015989 | 0.015989 | 0.0 | 2.20 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.06 Other | | 0.04805 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1215351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215351 -379.94166 -379.94166 1.3587419 164.16238 -52.987473 -107.09869 -379.94166 0 1215400 -379.94177 -379.94177 6.8584178 -8.6196428 17.258718 11.936179 -379.94177 0 1215500 -379.94177 -379.94177 -1.3938696 -0.47303724 -1.9913059 -1.7172656 -379.94177 0 1215600 -379.94177 -379.94177 -0.020376045 -0.093880405 0.015873448 0.016878823 -379.94177 0 1215700 -379.94177 -379.94177 -0.0045875214 -0.013116243 0.0018842445 -0.0025305661 -379.94177 0 1215800 -379.94177 -379.94177 -1.03901e-05 -2.0176257e-05 4.6235815e-05 -5.7229858e-05 -379.94177 0 1215900 -379.94177 -379.94177 -3.3114273e-07 -4.3557008e-07 9.7737744e-07 -1.5352355e-06 -379.94177 0 1216000 -379.94177 -379.94177 2.3663001e-09 -1.9190217e-09 7.1052016e-09 1.9127205e-09 -379.94177 0 1216035 -379.94177 -379.94177 6.8227836e-10 6.4601772e-09 2.5285994e-09 -6.9419415e-09 -379.94177 0 Loop time of 1.73259 on 1 procs for 684 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 = -379.941656855 -379.941772124 -379.941772124 Force two-norm initial, final = 0.180792 1.50328e-11 Force max component initial, final = 0.143411 6.06476e-12 Final line search alpha, max atom move = 1 6.06476e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5238 | 1.5238 | 1.5238 | 0.0 | 87.95 Neigh | 0.034581 | 0.034581 | 0.034581 | 0.0 | 2.00 Comm | 0.031659 | 0.031659 | 0.031659 | 0.0 | 1.83 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.05 Other | | 0.1415 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 Neighbor list builds = 36 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216035 -379.98055 -379.98055 -32.545954 210.35695 -73.184907 -234.8099 -379.98055 0 1216100 -379.98098 -379.98098 4.3613111 4.1231512 4.268562 4.6922202 -379.98098 0 1216200 -379.98099 -379.98099 0.16098741 0.1345253 0.16345359 0.18498335 -379.98099 0 1216300 -379.981 -379.981 -0.13826692 0.040495395 -0.39454421 -0.060751949 -379.981 0 1216400 -379.981 -379.981 3.9015282e-07 -0.0005548417 -0.00058958413 0.0011455963 -379.981 0 1216402 -379.981 -379.981 0.024885928 0.021672272 0.030106287 0.022879226 -379.981 0 Loop time of 1.30442 on 1 procs for 367 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 = -379.980548889 -379.980995131 -379.980995131 Force two-norm initial, final = 0.290345 3.82587e-05 Force max component initial, final = 0.205124 2.62989e-05 Final line search alpha, max atom move = 1 2.62989e-05 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0796 | 1.0796 | 1.0796 | 0.0 | 82.77 Neigh | 0.066984 | 0.066984 | 0.066984 | 0.0 | 5.14 Comm | 0.048065 | 0.048065 | 0.048065 | 0.0 | 3.68 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.03 Other | | 0.1093 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 1216402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216402 -380.04046 -380.04046 -111.15023 127.79443 -81.605854 -379.63927 -380.04046 0 1216500 -380.04149 -380.04149 -5.7417128 -4.8070617 -1.4789998 -10.939077 -380.04149 0 1216600 -380.0415 -380.0415 0.61887956 -7.0073665 -7.4466883 16.310693 -380.0415 0 1216700 -380.0415 -380.0415 -0.085903022 -2.0679999 0.69090668 1.1193842 -380.0415 0 1216800 -380.0415 -380.0415 -0.0010958635 -0.0022400012 -0.0027064337 0.0016588443 -380.0415 0 1216900 -380.0415 -380.0415 -0.001137105 -0.0085849314 0.004451514 0.00072210236 -380.0415 0 1216986 -380.0415 -380.0415 -2.5119222e-05 1.5332676e-06 -9.6866726e-05 1.9975791e-05 -380.0415 0 Loop time of 1.63431 on 1 procs for 584 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 = -380.040460027 -380.041497919 -380.041497919 Force two-norm initial, final = 0.370585 9.20273e-08 Force max component initial, final = 0.331619 8.45993e-08 Final line search alpha, max atom move = 1 8.45993e-08 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4193 | 1.4193 | 1.4193 | 0.0 | 86.84 Neigh | 0.054035 | 0.054035 | 0.054035 | 0.0 | 3.31 Comm | 0.03001 | 0.03001 | 0.03001 | 0.0 | 1.84 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.05 Other | | 0.1301 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1216986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216986 -380.11821 -380.11821 -90.824939 221.15922 -75.591529 -418.04251 -380.11821 0 1217000 -380.11907 -380.11907 -32.563154 -47.496306 6.1314186 -56.324576 -380.11907 0 1217100 -380.11937 -380.11937 2.9416379 5.2306979 4.9275852 -1.3333694 -380.11937 0 1217200 -380.11937 -380.11937 0.083930917 0.077903401 0.10146055 0.072428799 -380.11937 0 1217300 -380.11937 -380.11937 0.028391491 -0.017738195 0.011890467 0.091022202 -380.11937 0 1217400 -380.11937 -380.11937 2.3170701e-06 -4.9946562e-05 5.606355e-05 8.3422263e-07 -380.11937 0 1217500 -380.11937 -380.11937 -1.2589419e-07 -1.7838181e-07 -4.880491e-08 -1.5049584e-07 -380.11937 0 1217524 -380.11937 -380.11937 5.6153571e-09 -6.7037226e-09 7.2144762e-09 1.6335318e-08 -380.11937 0 Loop time of 1.50074 on 1 procs for 538 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 = -380.118205788 -380.119369264 -380.119369264 Force two-norm initial, final = 0.431298 1.97014e-11 Force max component initial, final = 0.365104 1.42686e-11 Final line search alpha, max atom move = 1 1.42686e-11 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2458 | 1.2458 | 1.2458 | 0.0 | 83.01 Neigh | 0.093954 | 0.093954 | 0.093954 | 0.0 | 6.26 Comm | 0.047878 | 0.047878 | 0.047878 | 0.0 | 3.19 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.04 Other | | 0.1124 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1217524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217524 -380.20393 -380.20393 5.8744494 419.80322 -73.886531 -328.29334 -380.20393 0 1217600 -380.20462 -380.20462 -15.227004 -16.654087 -23.842107 -5.1848185 -380.20462 0 1217700 -380.20463 -380.20463 3.1765847 1.7964431 5.3903866 2.3429244 -380.20463 0 1217800 -380.20463 -380.20463 0.1663959 -1.593591 -0.90905683 3.0018355 -380.20463 0 1217900 -380.20463 -380.20463 -0.2547707 -0.63848622 0.13087122 -0.2566971 -380.20463 0 1218000 -380.20463 -380.20463 -0.012772185 -0.014398889 -0.011370169 -0.012547498 -380.20463 0 1218100 -380.20463 -380.20463 -0.00026681339 -0.00011537654 -0.00013347825 -0.0005515854 -380.20463 0 1218200 -380.20463 -380.20463 -7.7284568e-06 -1.7499509e-05 -1.1828322e-05 6.1424607e-06 -380.20463 0 1218300 -380.20463 -380.20463 1.9979329e-08 3.4513514e-08 5.6812588e-08 -3.1388114e-08 -380.20463 0 1218400 -380.20463 -380.20463 1.616542e-08 2.7308004e-08 -3.963519e-08 6.0823446e-08 -380.20463 0 1218445 -380.20463 -380.20463 -1.3959432e-09 -2.2084555e-09 5.3951489e-09 -7.3745231e-09 -380.20463 0 Loop time of 2.53059 on 1 procs for 921 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 = -380.203928678 -380.204631958 -380.204631958 Force two-norm initial, final = 0.476785 9.97669e-12 Force max component initial, final = 0.366589 6.44093e-12 Final line search alpha, max atom move = 1 6.44093e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2678 | 2.2678 | 2.2678 | 0.0 | 89.62 Neigh | 0.045939 | 0.045939 | 0.045939 | 0.0 | 1.82 Comm | 0.039827 | 0.039827 | 0.039827 | 0.0 | 1.57 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.04 Other | | 0.1758 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1218445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218445 -380.28587 -380.28587 75.076653 507.25771 -106.56306 -175.46469 -380.28587 0 1218500 -380.28611 -380.28611 -0.81577001 0.034967019 -2.0273584 -0.45491864 -380.28611 0 1218600 -380.28611 -380.28611 0.81298454 1.6382251 0.12704652 0.67368202 -380.28611 0 1218700 -380.28611 -380.28611 0.013014884 -0.14508887 0.11623481 0.067898708 -380.28611 0 1218800 -380.28611 -380.28611 -0.095325554 -0.095145354 -0.094717191 -0.096114116 -380.28611 0 1218900 -380.28611 -380.28611 -0.00026931206 0.0012530242 -0.0012865055 -0.00077445494 -380.28611 0 1219000 -380.28611 -380.28611 9.1510367e-06 -1.2074904e-05 7.6702873e-06 3.1857727e-05 -380.28611 0 1219100 -380.28611 -380.28611 -2.4566976e-07 -8.6077078e-08 8.9031951e-08 -7.3996416e-07 -380.28611 0 1219186 -380.28611 -380.28611 5.2898428e-09 2.6586469e-09 6.4242923e-09 6.7865892e-09 -380.28611 0 Loop time of 1.99676 on 1 procs for 741 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.285866667 -380.286114296 -380.286114296 Force two-norm initial, final = 0.479656 1.84817e-11 Force max component initial, final = 0.442937 5.92708e-12 Final line search alpha, max atom move = 1 5.92708e-12 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.77 | 1.77 | 1.77 | 0.0 | 88.64 Neigh | 0.072228 | 0.072228 | 0.072228 | 0.0 | 3.62 Comm | 0.043362 | 0.043362 | 0.043362 | 0.0 | 2.17 Output | 0.016308 | 0.016308 | 0.016308 | 0.0 | 0.82 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.04 Other | | 0.09414 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 1219186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219186 -380.35483 -380.35483 115.11131 528.35266 -156.23451 -26.784227 -380.35483 0 1219200 -380.35493 -380.35493 1.3233552 4.6892107 4.3591843 -5.0783293 -380.35493 0 1219300 -380.35493 -380.35493 -0.49010204 -1.3903192 -1.6522222 1.5722353 -380.35493 0 1219400 -380.35493 -380.35493 -0.06004114 -0.041201317 -0.15997468 0.021052579 -380.35493 0 1219500 -380.35493 -380.35493 0.0025749573 0.0054606571 0.0042334482 -0.0019692333 -380.35493 0 1219600 -380.35493 -380.35493 -2.6259687e-05 -6.5645111e-05 -1.0160272e-05 -2.9736777e-06 -380.35493 0 1219700 -380.35493 -380.35493 -8.3347462e-08 -2.2662097e-07 1.3445806e-07 -1.5787947e-07 -380.35493 0 1219773 -380.35493 -380.35493 6.4241322e-09 9.9097317e-09 5.584076e-09 3.778589e-09 -380.35493 0 Loop time of 1.22832 on 1 procs for 587 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 = -380.3548337 -380.354934913 -380.354934913 Force two-norm initial, final = 0.481786 1.3456e-11 Force max component initial, final = 0.461373 8.65122e-12 Final line search alpha, max atom move = 1 8.65122e-12 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.115 | 1.115 | 1.115 | 0.0 | 90.77 Neigh | 0.0066326 | 0.0066326 | 0.0066326 | 0.0 | 0.54 Comm | 0.022877 | 0.022877 | 0.022877 | 0.0 | 1.86 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.05 Other | | 0.0831 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 1219773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219773 -380.40453 -380.40453 108.07057 485.82871 -223.95831 62.341295 -380.40453 0 1219800 -380.40464 -380.40464 -6.0842429 -10.513688 -9.2609094 1.5218684 -380.40464 0 1219900 -380.40465 -380.40465 -0.0038968186 -0.24703457 1.377063 -1.1417189 -380.40465 0 1220000 -380.40465 -380.40465 -0.97215007 -0.87162893 -1.38792 -0.65690124 -380.40465 0 1220100 -380.40465 -380.40465 -0.088821507 0.12117331 0.14454869 -0.53218652 -380.40465 0 1220200 -380.40465 -380.40465 0.045470593 0.11332772 -0.209588 0.23267206 -380.40465 0 1220300 -380.40465 -380.40465 -0.12241593 -0.14134417 -0.12221128 -0.10369234 -380.40465 0 1220400 -380.40465 -380.40465 -0.019471661 -0.036841073 -0.011283884 -0.010290025 -380.40465 0 1220500 -380.40465 -380.40465 -0.00052862659 -0.0011683861 -0.00049919446 8.1700755e-05 -380.40465 0 1220600 -380.40465 -380.40465 -1.0528989e-06 -7.5104745e-06 4.4229721e-06 -7.1194223e-08 -380.40465 0 1220700 -380.40465 -380.40465 -2.919548e-07 6.4063409e-08 -6.7049226e-07 -2.6943556e-07 -380.40465 0 1220800 -380.40465 -380.40465 -4.2595681e-09 -2.090338e-09 -1.0403411e-08 -2.8495583e-10 -380.40465 0 1220818 -380.40465 -380.40465 -6.7925317e-09 -1.4126838e-08 -3.0746133e-09 -3.176144e-09 -380.40465 0 Loop time of 2.11078 on 1 procs for 1045 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 = -380.404534642 -380.404646667 -380.404646667 Force two-norm initial, final = 0.470668 1.6174e-11 Force max component initial, final = 0.424272 1.2334e-11 Final line search alpha, max atom move = 1 1.2334e-11 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9155 | 1.9155 | 1.9155 | 0.0 | 90.75 Neigh | 0.002455 | 0.002455 | 0.002455 | 0.0 | 0.12 Comm | 0.058399 | 0.058399 | 0.058399 | 0.0 | 2.77 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.0010722 | 0.0010722 | 0.0010722 | 0.0 | 0.05 Other | | 0.1331 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 1220818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220818 -380.43152 -380.43152 70.612283 388.78551 -274.0003 97.051644 -380.43152 0 1220900 -380.43164 -380.43164 -2.8125368 -0.81430266 -3.7238176 -3.8994902 -380.43164 0 1221000 -380.43164 -380.43164 0.0080439046 0.017617986 0.019729202 -0.013215474 -380.43164 0 1221100 -380.43164 -380.43164 0.13876924 0.19255461 0.17350918 0.050243927 -380.43164 0 1221200 -380.43164 -380.43164 -0.0108898 -0.021358568 -0.013062752 0.0017519197 -380.43164 0 1221300 -380.43164 -380.43164 0.0030760207 0.0023766092 0.00091070992 0.0059407428 -380.43164 0 1221400 -380.43164 -380.43164 -0.00038079612 0.00015443042 -0.00037407438 -0.0009227444 -380.43164 0 1221500 -380.43164 -380.43164 1.9364302e-05 -9.9687053e-05 6.6859835e-05 9.0920125e-05 -380.43164 0 1221562 -380.43164 -380.43164 5.0263021e-06 4.1828061e-06 4.2695118e-06 6.6265884e-06 -380.43164 0 Loop time of 1.44494 on 1 procs for 744 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 = -380.431520737 -380.431637579 -380.431637579 Force two-norm initial, final = 0.424486 1.32084e-08 Force max component initial, final = 0.339551 5.78753e-09 Final line search alpha, max atom move = 1 5.78753e-09 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3022 | 1.3022 | 1.3022 | 0.0 | 90.12 Neigh | 0.006861 | 0.006861 | 0.006861 | 0.0 | 0.47 Comm | 0.034174 | 0.034174 | 0.034174 | 0.0 | 2.37 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.05 Other | | 0.1008 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 1221562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221562 -380.43553 -380.43553 47.17914 289.07694 -262.06341 114.52389 -380.43553 0 1221600 -380.43564 -380.43564 5.2134068 -10.594171 1.8576244 24.376767 -380.43564 0 1221700 -380.43564 -380.43564 0.48410525 1.2932562 -1.2051622 1.3642217 -380.43564 0 1221800 -380.43564 -380.43564 -0.23298333 -0.2821587 -0.30430436 -0.11248693 -380.43564 0 1221900 -380.43564 -380.43564 0.039895055 0.0060289192 0.0094410393 0.10421521 -380.43564 0 1222000 -380.43564 -380.43564 -0.0001247633 -0.0026196063 0.0018953935 0.0003499229 -380.43564 0 1222100 -380.43564 -380.43564 -1.703194e-07 -3.590817e-07 -5.2714524e-07 3.7526874e-07 -380.43564 0 1222200 -380.43564 -380.43564 -4.2816232e-08 -4.847373e-08 -4.157411e-08 -3.8400857e-08 -380.43564 0 1222202 -380.43564 -380.43564 4.1890778e-08 2.7841656e-08 2.8281935e-08 6.9548743e-08 -380.43564 0 Loop time of 1.30265 on 1 procs for 640 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 = -380.435526584 -380.435640894 -380.435640894 Force two-norm initial, final = 0.355977 7.39761e-11 Force max component initial, final = 0.252484 6.07438e-11 Final line search alpha, max atom move = 1 6.07438e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1692 | 1.1692 | 1.1692 | 0.0 | 89.75 Neigh | 0.01707 | 0.01707 | 0.01707 | 0.0 | 1.31 Comm | 0.024971 | 0.024971 | 0.024971 | 0.0 | 1.92 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.05 Other | | 0.09065 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1222202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222202 -380.41811 -380.41811 30.426305 169.17 -215.27775 137.38667 -380.41811 0 1222300 -380.41823 -380.41823 1.6641293 -0.40144299 2.2571166 3.1367144 -380.41823 0 1222400 -380.41823 -380.41823 0.7671529 -0.22942658 0.88562165 1.6452636 -380.41823 0 1222500 -380.41823 -380.41823 0.0067292485 0.0082020786 -0.024126513 0.03611218 -380.41823 0 1222600 -380.41823 -380.41823 -0.0048109841 -0.037244529 0.045534115 -0.022722538 -380.41823 0 1222700 -380.41823 -380.41823 -4.6455084e-06 7.0788172e-06 -9.8353529e-06 -1.1179989e-05 -380.41823 0 1222800 -380.41823 -380.41823 -1.5149991e-07 -1.937115e-06 1.1395077e-06 3.431075e-07 -380.41823 0 1222900 -380.41823 -380.41823 3.3263852e-09 8.642918e-09 1.873705e-09 -5.374676e-10 -380.41823 0 Loop time of 1.3268 on 1 procs for 698 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 = -380.418112873 -380.418232889 -380.418232889 Force two-norm initial, final = 0.269031 1.40495e-11 Force max component initial, final = 0.188036 7.54867e-12 Final line search alpha, max atom move = 1 7.54867e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1504 | 1.1504 | 1.1504 | 0.0 | 86.70 Neigh | 0.018617 | 0.018617 | 0.018617 | 0.0 | 1.40 Comm | 0.04114 | 0.04114 | 0.04114 | 0.0 | 3.10 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.05 Other | | 0.1159 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1222900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222900 -380.38111 -380.38111 22.599763 47.676186 -153.98555 174.10865 -380.38111 0 1223000 -380.38125 -380.38125 -2.8276277 -2.2979181 -0.77682189 -5.408143 -380.38125 0 1223100 -380.38125 -380.38125 0.64074652 2.7679737 -0.19752532 -0.64820885 -380.38125 0 1223200 -380.38125 -380.38125 0.36505232 0.48677076 0.51498456 0.093401639 -380.38125 0 1223300 -380.38125 -380.38125 0.21238686 0.17867049 0.36775012 0.090739971 -380.38125 0 1223400 -380.38125 -380.38125 0.001192213 0.0017138817 0.0048331136 -0.0029703563 -380.38125 0 1223500 -380.38125 -380.38125 0.00026369854 -0.00057124854 0.00039001427 0.00097232988 -380.38125 0 1223600 -380.38125 -380.38125 6.9031643e-05 0.00023175752 5.694835e-05 -8.1610938e-05 -380.38125 0 1223700 -380.38125 -380.38125 -1.2662309e-07 -1.7984473e-07 -1.6455478e-07 -3.5469768e-08 -380.38125 0 1223800 -380.38125 -380.38125 8.5707485e-10 3.2063262e-09 2.226893e-09 -2.8619947e-09 -380.38125 0 1223824 -380.38125 -380.38125 -1.1115387e-08 -1.3975177e-08 -1.0703941e-08 -8.6670425e-09 -380.38125 0 Loop time of 2.03698 on 1 procs for 924 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 = -380.381106898 -380.381252194 -380.381252194 Force two-norm initial, final = 0.209904 1.80768e-11 Force max component initial, final = 0.152083 1.22074e-11 Final line search alpha, max atom move = 1 1.22074e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7784 | 1.7784 | 1.7784 | 0.0 | 87.31 Neigh | 0.024127 | 0.024127 | 0.024127 | 0.0 | 1.18 Comm | 0.062668 | 0.062668 | 0.062668 | 0.0 | 3.08 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.05 Other | | 0.1706 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 Neighbor list builds = 32 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 : 1223824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223824 -380.3261 -380.3261 10.630672 -79.489295 -89.983266 201.36458 -380.3261 0 1223900 -380.32626 -380.32626 -25.320183 -37.326398 -17.253091 -21.381059 -380.32626 0 1224000 -380.32627 -380.32627 -0.03715532 0.037021828 0.38386113 -0.53234892 -380.32627 0 1224100 -380.32627 -380.32627 -0.0015763118 -0.024232262 -0.0013130494 0.020816376 -380.32627 0 1224113 -380.32627 -380.32627 -0.060083107 0.0086078076 -0.074308309 -0.11454882 -380.32627 0 Loop time of 1.10444 on 1 procs for 289 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 = -380.32610108 -380.326268282 -380.326268282 Force two-norm initial, final = 0.208111 0.00012062 Force max component initial, final = 0.175898 0.000100052 Final line search alpha, max atom move = 1 0.000100052 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91642 | 0.91642 | 0.91642 | 0.0 | 82.98 Neigh | 0.10234 | 0.10234 | 0.10234 | 0.0 | 9.27 Comm | 0.014583 | 0.014583 | 0.014583 | 0.0 | 1.32 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.03 Other | | 0.07073 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 1224113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224113 -380.254 -380.254 2.9253396 -188.62008 -31.901427 229.29753 -380.254 0 1224200 -380.25421 -380.25421 0.027699637 -1.7313436 0.050972042 1.7634705 -380.25421 0 1224300 -380.25421 -380.25421 -0.052434088 0.21790328 -0.7376937 0.36248815 -380.25421 0 1224400 -380.25421 -380.25421 0.069101163 0.29816345 0.067973634 -0.1588336 -380.25421 0 1224500 -380.25421 -380.25421 0.043815822 0.13705916 -0.019181485 0.01356979 -380.25421 0 1224600 -380.25421 -380.25421 7.3879606e-05 -0.0019349759 0.0014689035 0.00068771122 -380.25421 0 1224700 -380.25421 -380.25421 1.1902716e-05 1.3638899e-05 7.3570065e-06 1.4712242e-05 -380.25421 0 1224800 -380.25421 -380.25421 1.5859897e-06 6.9940677e-06 3.5738595e-07 -2.5934847e-06 -380.25421 0 1224898 -380.25421 -380.25421 -1.2911983e-08 -3.0323135e-08 -4.0698144e-08 3.228533e-08 -380.25421 0 Loop time of 1.66917 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 = -380.253997134 -380.254213604 -380.254213604 Force two-norm initial, final = 0.264578 7.8515e-11 Force max component initial, final = 0.200304 3.5552e-11 Final line search alpha, max atom move = 1 3.5552e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4868 | 1.4868 | 1.4868 | 0.0 | 89.08 Neigh | 0.02437 | 0.02437 | 0.02437 | 0.0 | 1.46 Comm | 0.037438 | 0.037438 | 0.037438 | 0.0 | 2.24 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.05 Other | | 0.1195 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 1224898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224898 -380.1653 -380.1653 8.0915346 -271.90506 13.31485 282.86481 -380.1653 0 1224900 -380.16535 -380.16535 67.176666 91.813047 44.406371 65.31058 -380.16535 0 1225000 -380.16568 -380.16568 -1.706102 -3.2439538 -1.9536305 0.079278317 -380.16568 0 1225100 -380.16568 -380.16568 0.30161566 0.26662238 0.38443799 0.25378662 -380.16568 0 1225200 -380.16568 -380.16568 0.057712528 0.10361685 0.020648558 0.04887217 -380.16568 0 1225300 -380.16568 -380.16568 -0.0003534907 -0.0034600401 0.0030053795 -0.00060581156 -380.16568 0 1225400 -380.16568 -380.16568 -5.2727777e-08 -7.5865729e-06 -5.205391e-06 1.263378e-05 -380.16568 0 1225500 -380.16568 -380.16568 -3.7624039e-09 -2.4325939e-08 3.1734594e-08 -1.8695866e-08 -380.16568 0 1225564 -380.16568 -380.16568 -2.9092617e-09 -4.2916501e-09 1.2949584e-09 -5.7310934e-09 -380.16568 0 Loop time of 1.6505 on 1 procs for 666 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 = -380.165298987 -380.165676017 -380.165676017 Force two-norm initial, final = 0.348609 7.57387e-12 Force max component initial, final = 0.247102 5.00582e-12 Final line search alpha, max atom move = 1 5.00582e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4644 | 1.4644 | 1.4644 | 0.0 | 88.73 Neigh | 0.045894 | 0.045894 | 0.045894 | 0.0 | 2.78 Comm | 0.045694 | 0.045694 | 0.045694 | 0.0 | 2.77 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.04 Other | | 0.0936 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1225564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225564 -380.0613 -380.0613 8.4856533 -372.16248 32.848154 364.77129 -380.0613 0 1225600 -380.06203 -380.06203 -3.5146216 -7.5508799 -0.83015606 -2.162829 -380.06203 0 1225700 -380.06206 -380.06206 1.1286593 -0.63514101 2.8591846 1.1619344 -380.06206 0 1225800 -380.06206 -380.06206 -1.3081182 -0.25986525 -2.8556348 -0.8088547 -380.06206 0 1225900 -380.06206 -380.06206 0.22744467 -0.0061798238 -0.021890005 0.71040384 -380.06206 0 1226000 -380.06206 -380.06206 -0.0039072925 -0.00013864809 -0.0069217574 -0.004661472 -380.06206 0 1226100 -380.06206 -380.06206 -4.3796838e-05 -4.9582589e-05 -7.1060858e-05 -1.0747066e-05 -380.06206 0 1226200 -380.06206 -380.06206 -8.0735892e-06 -1.1184042e-05 -7.278881e-06 -5.7578448e-06 -380.06206 0 1226252 -380.06206 -380.06206 -2.1161381e-08 -2.713876e-09 -4.1316987e-08 -1.945328e-08 -380.06206 0 Loop time of 1.61581 on 1 procs for 688 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 = -380.061301961 -380.062058392 -380.062058392 Force two-norm initial, final = 0.465437 5.396e-11 Force max component initial, final = 0.325116 3.60913e-11 Final line search alpha, max atom move = 1 3.60913e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.371 | 1.371 | 1.371 | 0.0 | 84.85 Neigh | 0.083426 | 0.083426 | 0.083426 | 0.0 | 5.16 Comm | 0.05499 | 0.05499 | 0.05499 | 0.0 | 3.40 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.05 Other | | 0.1055 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1226252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226252 -380.12393 -380.12393 16.783207 3.4362113 280.551 -233.6376 -380.12393 0 1226300 -380.12423 -380.12423 -0.7203397 0.53435142 0.25086522 -2.9462357 -380.12423 0 1226400 -380.12423 -380.12423 -1.7533915 -0.47347238 -2.1891762 -2.5975259 -380.12423 0 1226500 -380.12423 -380.12423 0.013881666 0.096216113 -0.0059214278 -0.048649687 -380.12423 0 1226600 -380.12423 -380.12423 0.024934061 0.029127041 0.019922089 0.025753053 -380.12423 0 1226700 -380.12423 -380.12423 7.8754682e-06 6.2742309e-05 5.5460373e-05 -9.4576278e-05 -380.12423 0 1226800 -380.12423 -380.12423 -5.7970843e-08 -6.3006073e-08 -6.4000835e-08 -4.6905622e-08 -380.12423 0 1226900 -380.12423 -380.12423 -1.7377095e-08 -2.1643554e-08 -1.2794098e-08 -1.7693633e-08 -380.12423 0 1226914 -380.12423 -380.12423 -3.7161307e-09 -5.9031568e-09 1.8300922e-09 -7.0753275e-09 -380.12423 0 Loop time of 1.63178 on 1 procs for 662 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.123931843 -380.124234603 -380.124234603 Force two-norm initial, final = 0.32422 8.39216e-12 Force max component initial, final = 0.245092 6.18193e-12 Final line search alpha, max atom move = 1 6.18193e-12 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4925 | 1.4925 | 1.4925 | 0.0 | 91.46 Neigh | 0.022711 | 0.022711 | 0.022711 | 0.0 | 1.39 Comm | 0.028223 | 0.028223 | 0.028223 | 0.0 | 1.73 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.04 Other | | 0.0875 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 29 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 : 1226914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226914 -380.01739 -380.01739 13.919746 -440.02528 74.775538 407.00898 -380.01739 0 1227000 -380.01837 -380.01837 8.2300646 7.8272344 8.7614034 8.1015558 -380.01837 0 1227100 -380.01837 -380.01837 -0.17512869 -1.2958044 4.7655918 -3.9951734 -380.01837 0 1227200 -380.01837 -380.01837 -0.0018994147 0.0070351319 -0.017296895 0.0045635187 -380.01837 0 1227300 -380.01837 -380.01837 6.6553714e-05 0.00025716497 0.00030540219 -0.00036290602 -380.01837 0 1227400 -380.01837 -380.01837 -3.2601138e-10 -3.074976e-08 3.1163244e-08 -1.3915185e-09 -380.01837 0 1227500 -380.01837 -380.01837 -2.3828976e-09 6.7976389e-09 -8.1456107e-09 -5.800721e-09 -380.01837 0 1227521 -380.01837 -380.01837 -2.1311146e-09 4.3858117e-09 -1.0486207e-09 -9.7305346e-09 -380.01837 0 Loop time of 1.21756 on 1 procs for 607 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 = -380.017390702 -380.01837495 -380.01837495 Force two-norm initial, final = 0.538228 1.02461e-11 Force max component initial, final = 0.384411 8.49914e-12 Final line search alpha, max atom move = 1 8.49914e-12 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0467 | 1.0467 | 1.0467 | 0.0 | 85.97 Neigh | 0.071269 | 0.071269 | 0.071269 | 0.0 | 5.85 Comm | 0.025294 | 0.025294 | 0.025294 | 0.0 | 2.08 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.05 Other | | 0.07353 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227521 -379.90351 -379.90351 38.220373 -413.05969 66.895705 460.8251 -379.90351 0 1227600 -379.90493 -379.90493 18.886249 1.9245768 35.810343 18.923826 -379.90493 0 1227700 -379.90494 -379.90494 0.50663253 0.42450236 0.98022885 0.11516636 -379.90494 0 1227800 -379.90494 -379.90494 0.33942709 0.38057631 0.39854961 0.23915536 -379.90494 0 1227900 -379.90494 -379.90494 1.3989535 1.6774887 0.17526208 2.3441097 -379.90494 0 1228000 -379.90494 -379.90494 -0.0037596776 -0.0027526332 -0.0028630865 -0.0056633131 -379.90494 0 1228100 -379.90494 -379.90494 2.2171412e-05 0.00022989777 4.6633516e-06 -0.00016804688 -379.90494 0 1228200 -379.90494 -379.90494 2.0509625e-06 -2.114985e-06 1.8226934e-06 6.4451792e-06 -379.90494 0 1228300 -379.90494 -379.90494 1.6889545e-08 -1.7700663e-08 9.2651465e-09 5.9104151e-08 -379.90494 0 1228382 -379.90494 -379.90494 2.9048005e-09 1.9740816e-09 2.6875535e-09 4.0527666e-09 -379.90494 0 Loop time of 1.80258 on 1 procs for 861 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 = -379.903508452 -379.904942381 -379.904942381 Force two-norm initial, final = 0.559185 5.86072e-12 Force max component initial, final = 0.402594 3.54005e-12 Final line search alpha, max atom move = 1 3.54005e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6268 | 1.6268 | 1.6268 | 0.0 | 90.25 Neigh | 0.035547 | 0.035547 | 0.035547 | 0.0 | 1.97 Comm | 0.035089 | 0.035089 | 0.035089 | 0.0 | 1.95 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.05 Other | | 0.1041 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 1228382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228382 -379.79217 -379.79217 85.051651 -282.19912 54.667629 482.68645 -379.79217 0 1228400 -379.79372 -379.79372 3.9793956 -16.61028 33.372888 -4.8244217 -379.79372 0 1228500 -379.79387 -379.79387 -10.81935 -12.692911 -10.235129 -9.5300104 -379.79387 0 1228600 -379.79387 -379.79387 1.1043352 1.2482914 1.2521796 0.81253449 -379.79387 0 1228700 -379.79387 -379.79387 -0.066368553 0.0033621081 -0.041230416 -0.16123735 -379.79387 0 1228800 -379.79387 -379.79387 0.017077015 0.10678873 -0.052759633 -0.0027980535 -379.79387 0 1228900 -379.79387 -379.79387 -0.0025616391 -0.0031918745 -0.0037084824 -0.00078456032 -379.79387 0 1229000 -379.79387 -379.79387 2.1151179e-05 8.7307315e-05 0.00013862074 -0.00016247452 -379.79387 0 1229100 -379.79387 -379.79387 2.0924424e-06 8.1040912e-06 1.7620331e-06 -3.5887973e-06 -379.79387 0 1229158 -379.79387 -379.79387 2.5246117e-08 -3.6935617e-08 -1.1071782e-07 2.2339178e-07 -379.79387 0 Loop time of 1.51053 on 1 procs for 776 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 = -379.7921731 -379.793874368 -379.793874368 Force two-norm initial, final = 0.510654 2.24457e-10 Force max component initial, final = 0.42172 1.95154e-10 Final line search alpha, max atom move = 1 1.95154e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3242 | 1.3242 | 1.3242 | 0.0 | 87.66 Neigh | 0.056981 | 0.056981 | 0.056981 | 0.0 | 3.77 Comm | 0.03195 | 0.03195 | 0.03195 | 0.0 | 2.12 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.05 Other | | 0.09648 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35927 ave 35927 max 35927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35927 Ave neighs/atom = 309.716 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 : 1229158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229158 -379.69381 -379.69381 113.437 -165.3498 38.369567 467.29123 -379.69381 0 1229200 -379.69537 -379.69537 3.2499881 -4.1476702 -11.603733 25.501368 -379.69537 0 1229300 -379.69542 -379.69542 3.2272034 -4.0421581 6.4392468 7.2845216 -379.69542 0 1229400 -379.69543 -379.69543 5.1230467 5.2400303 4.5657119 5.5633979 -379.69543 0 1229500 -379.69543 -379.69543 1.7218686 2.9453255 0.22949697 1.9907833 -379.69543 0 1229600 -379.69543 -379.69543 0.81651675 0.73757292 0.30364998 1.4083274 -379.69543 0 1229696 -379.69543 -379.69543 -0.038273666 -0.012542056 -0.069249721 -0.033029221 -379.69543 0 Loop time of 1.0638 on 1 procs for 538 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 = -379.693810259 -379.695429041 -379.695429041 Force two-norm initial, final = 0.45439 7.83119e-05 Force max component initial, final = 0.40832 6.05187e-05 Final line search alpha, max atom move = 1 6.05187e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90958 | 0.90958 | 0.90958 | 0.0 | 85.50 Neigh | 0.063925 | 0.063925 | 0.063925 | 0.0 | 6.01 Comm | 0.023467 | 0.023467 | 0.023467 | 0.0 | 2.21 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.05 Other | | 0.06622 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35943 ave 35943 max 35943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35943 Ave neighs/atom = 309.853 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 : 1229696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229696 -379.61496 -379.61496 78.977563 -199.04227 36.010838 399.96412 -379.61496 0 1229700 -379.6152 -379.6152 -548.10523 -557.89029 -788.45375 -297.97164 -379.6152 0 1229800 -379.61605 -379.61605 6.7913001 -1.2250976 -1.3385842 22.937582 -379.61605 0 1229900 -379.61607 -379.61607 2.6569597 4.210223 3.0163893 0.74426675 -379.61607 0 1230000 -379.61607 -379.61607 -2.5417453 -2.4983346 -2.2394138 -2.8874875 -379.61607 0 1230100 -379.61607 -379.61607 0.049112732 0.016706632 0.062723318 0.067908247 -379.61607 0 1230200 -379.61607 -379.61607 0.010378128 0.033020964 -0.020562608 0.018676028 -379.61607 0 1230300 -379.61607 -379.61607 0.0031530135 -0.0028443433 0.012937825 -0.00063444094 -379.61607 0 1230400 -379.61607 -379.61607 9.9681502e-05 0.0019105505 -0.0059523933 0.0043408873 -379.61607 0 1230500 -379.61607 -379.61607 1.4782728e-08 -2.1347953e-08 4.7492349e-08 1.8203789e-08 -379.61607 0 1230600 -379.61607 -379.61607 -2.4338841e-08 -4.678066e-08 1.9206013e-09 -2.8156463e-08 -379.61607 0 1230616 -379.61607 -379.61607 -8.2759254e-09 -8.4611006e-09 -4.5694834e-09 -1.1797192e-08 -379.61607 0 Loop time of 2.13528 on 1 procs for 920 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 = -379.614959809 -379.616068837 -379.616068837 Force two-norm initial, final = 0.405443 1.64991e-11 Force max component initial, final = 0.349547 1.03093e-11 Final line search alpha, max atom move = 1 1.03093e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8498 | 1.8498 | 1.8498 | 0.0 | 86.63 Neigh | 0.096727 | 0.096727 | 0.096727 | 0.0 | 4.53 Comm | 0.051993 | 0.051993 | 0.051993 | 0.0 | 2.43 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.05 Other | | 0.1356 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 Neighbor list builds = 140 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230616 -379.55639 -379.55639 4.800163 -323.29825 37.195303 300.50344 -379.55639 0 1230700 -379.55692 -379.55692 -0.20668123 -0.68339089 -2.3161486 2.3794958 -379.55692 0 1230800 -379.55692 -379.55692 0.83481001 3.3756567 0.81067442 -1.6819011 -379.55692 0 1230900 -379.55692 -379.55692 0.044509799 0.17079379 0.040035783 -0.077300175 -379.55692 0 1231000 -379.55692 -379.55692 -0.00033974644 0.0022160264 -0.001626052 -0.0016092138 -379.55692 0 1231100 -379.55692 -379.55692 -6.4918517e-05 -5.9958269e-05 -5.0438678e-05 -8.4358605e-05 -379.55692 0 1231200 -379.55692 -379.55692 -1.4677181e-08 -1.2867302e-08 -1.6516284e-07 1.3399861e-07 -379.55692 0 1231299 -379.55692 -379.55692 -1.5285309e-08 -1.2054701e-07 5.1979698e-09 6.9493114e-08 -379.55692 0 Loop time of 1.45637 on 1 procs for 683 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 = -379.556389836 -379.556920731 -379.556920731 Force two-norm initial, final = 0.392511 1.2872e-10 Force max component initial, final = 0.282585 1.05393e-10 Final line search alpha, max atom move = 1 1.05393e-10 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2765 | 1.2765 | 1.2765 | 0.0 | 87.65 Neigh | 0.024822 | 0.024822 | 0.024822 | 0.0 | 1.70 Comm | 0.044759 | 0.044759 | 0.044759 | 0.0 | 3.07 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.05 Other | | 0.1094 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1231299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231299 -379.51904 -379.51904 13.860304 -239.71587 35.849268 245.44751 -379.51904 0 1231300 -379.51907 -379.51907 -25.863732 -37.965432 10.470653 -50.096416 -379.51907 0 1231400 -379.5193 -379.5193 -0.34670191 -1.1040818 0.64956361 -0.58558752 -379.5193 0 1231500 -379.5193 -379.5193 -0.26283126 -0.25992469 -0.29749024 -0.23107884 -379.5193 0 1231561 -379.5193 -379.5193 0.0025872827 0.043174587 0.0033323491 -0.038745088 -379.5193 0 Loop time of 0.503018 on 1 procs for 262 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 = -379.519038853 -379.519304476 -379.519304476 Force two-norm initial, final = 0.303997 5.19185e-05 Force max component initial, final = 0.214552 3.77478e-05 Final line search alpha, max atom move = 1 3.77478e-05 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41722 | 0.41722 | 0.41722 | 0.0 | 82.94 Neigh | 0.040411 | 0.040411 | 0.040411 | 0.0 | 8.03 Comm | 0.01265 | 0.01265 | 0.01265 | 0.0 | 2.51 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.01 Modify | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.05 Other | | 0.0324 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5948 ave 5948 max 5948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 1231561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231561 -379.50586 -379.50586 63.072186 -40.298991 26.769847 202.7457 -379.50586 0 1231600 -379.50597 -379.50597 2.1582822 3.0461561 1.0413837 2.3873069 -379.50597 0 1231700 -379.50598 -379.50598 -0.21960244 -0.88632697 -0.12887672 0.35639638 -379.50598 0 1231800 -379.50598 -379.50598 0.049022295 0.13682357 0.05696419 -0.046720878 -379.50598 0 1231869 -379.50598 -379.50598 0.034007836 0.020181747 0.0361267 0.04571506 -379.50598 0 Loop time of 0.539958 on 1 procs for 308 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.505862573 -379.505984793 -379.505984793 Force two-norm initial, final = 0.183525 6.20653e-05 Force max component initial, final = 0.177236 3.99618e-05 Final line search alpha, max atom move = 1 3.99618e-05 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47042 | 0.47042 | 0.47042 | 0.0 | 87.12 Neigh | 0.021689 | 0.021689 | 0.021689 | 0.0 | 4.02 Comm | 0.012467 | 0.012467 | 0.012467 | 0.0 | 2.31 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.05 Other | | 0.03504 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 1231869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231869 -379.5182 -379.5182 102.53379 160.91597 15.268965 131.41645 -379.5182 0 1231900 -379.51824 -379.51824 4.7173248 2.945521 3.8845287 7.3219246 -379.51824 0 1232000 -379.51824 -379.51824 -2.4464767 -2.3805769 -2.5092954 -2.4495578 -379.51824 0 1232100 -379.51824 -379.51824 -1.109494 -0.72505436 -2.1662529 -0.43717464 -379.51824 0 1232200 -379.51825 -379.51825 -1.1245783 -0.97518942 -1.0820704 -1.316475 -379.51825 0 1232300 -379.51825 -379.51825 0.036560083 0.16970323 0.034797613 -0.094820598 -379.51825 0 1232400 -379.51825 -379.51825 0.0010917722 0.0012531917 0.00084359789 0.0011785271 -379.51825 0 1232500 -379.51825 -379.51825 1.6582017e-06 3.9230286e-06 3.0124936e-06 -1.960917e-06 -379.51825 0 1232600 -379.51825 -379.51825 -2.1784497e-08 -2.0561433e-08 -1.8572135e-08 -2.6219921e-08 -379.51825 0 1232611 -379.51825 -379.51825 1.1462602e-09 2.7349253e-09 3.225592e-09 -2.5217366e-09 -379.51825 0 Loop time of 1.35991 on 1 procs for 742 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 = -379.518200571 -379.518245321 -379.518245321 Force two-norm initial, final = 0.182906 7.54678e-12 Force max component initial, final = 0.140681 2.82034e-12 Final line search alpha, max atom move = 1 2.82034e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2056 | 1.2056 | 1.2056 | 0.0 | 88.66 Neigh | 0.026592 | 0.026592 | 0.026592 | 0.0 | 1.96 Comm | 0.02852 | 0.02852 | 0.02852 | 0.0 | 2.10 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.05 Other | | 0.09826 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232611 -379.55511 -379.55511 93.734652 274.68816 7.3214052 -0.80561024 -379.55511 0 1232700 -379.55524 -379.55524 -0.43125642 0.61161999 -2.3207432 0.41535395 -379.55524 0 1232800 -379.55524 -379.55524 1.6566808 2.3784043 2.0092453 0.58239265 -379.55524 0 1232900 -379.55524 -379.55524 -0.53325298 0.59479837 -0.92894738 -1.2656099 -379.55524 0 1233000 -379.55524 -379.55524 -0.16237604 -0.098006485 0.64777662 -1.0368983 -379.55524 0 1233100 -379.55524 -379.55524 0.038701465 0.010641878 0.14045388 -0.034991363 -379.55524 0 1233112 -379.55524 -379.55524 0.0032627572 0.004330714 0.001054206 0.0044033517 -379.55524 0 Loop time of 0.982183 on 1 procs for 501 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 = -379.555112144 -379.555241735 -379.555241735 Force two-norm initial, final = 0.243235 9.76923e-06 Force max component initial, final = 0.240166 3.85027e-06 Final line search alpha, max atom move = 1 3.85027e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88255 | 0.88255 | 0.88255 | 0.0 | 89.86 Neigh | 0.019447 | 0.019447 | 0.019447 | 0.0 | 1.98 Comm | 0.02007 | 0.02007 | 0.02007 | 0.0 | 2.04 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.05 Other | | 0.05954 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1233112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233112 -379.6156 -379.6156 -11.793488 186.54575 -3.1197308 -218.80648 -379.6156 0 1233200 -379.61635 -379.61635 8.2307165 1.5311964 13.334956 9.8259974 -379.61635 0 1233300 -379.61636 -379.61636 0.51317334 1.3610611 -0.53752527 0.71598415 -379.61636 0 1233400 -379.61636 -379.61636 -0.02289615 -0.0082755645 0.009531825 -0.06994471 -379.61636 0 1233500 -379.61636 -379.61636 -0.0024219088 -0.0074526083 -0.00075732151 0.00094420326 -379.61636 0 1233600 -379.61636 -379.61636 -2.7540394e-05 0.00022823189 -0.00023336954 -7.7483531e-05 -379.61636 0 1233700 -379.61636 -379.61636 -1.9756403e-06 8.8234417e-08 -2.9707411e-06 -3.0444142e-06 -379.61636 0 1233800 -379.61636 -379.61636 -9.3548332e-09 9.4982393e-10 -2.7229596e-08 -1.7847275e-09 -379.61636 0 1233885 -379.61636 -379.61636 -7.6583272e-09 7.3894954e-11 -1.4188627e-08 -8.8602497e-09 -379.61636 0 Loop time of 1.52305 on 1 procs for 773 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 = -379.615601362 -379.616363045 -379.616363045 Force two-norm initial, final = 0.264211 1.52309e-11 Force max component initial, final = 0.191312 1.24043e-11 Final line search alpha, max atom move = 1 1.24043e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3649 | 1.3649 | 1.3649 | 0.0 | 89.62 Neigh | 0.039155 | 0.039155 | 0.039155 | 0.0 | 2.57 Comm | 0.030532 | 0.030532 | 0.030532 | 0.0 | 2.00 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.05 Other | | 0.08757 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1233885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233885 -379.701 -379.701 -137.82104 55.226949 -23.410037 -445.28003 -379.701 0 1233900 -379.7026 -379.7026 63.35674 307.44987 8.4331541 -125.81281 -379.7026 0 1234000 -379.70295 -379.70295 -3.6632013 20.417722 -21.366692 -10.040634 -379.70295 0 1234100 -379.70296 -379.70296 0.599924 0.48028399 -0.076474062 1.3959621 -379.70296 0 1234200 -379.70296 -379.70296 -0.11735852 -0.071591255 -0.16184874 -0.11863556 -379.70296 0 1234251 -379.70296 -379.70296 0.0057067544 0.0043330558 0.0039413268 0.0088458805 -379.70296 0 Loop time of 0.748205 on 1 procs for 366 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 = -379.701002256 -379.702959689 -379.702959689 Force two-norm initial, final = 0.412768 1.01961e-05 Force max component initial, final = 0.389277 7.73367e-06 Final line search alpha, max atom move = 1 7.73367e-06 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61164 | 0.61164 | 0.61164 | 0.0 | 81.75 Neigh | 0.067008 | 0.067008 | 0.067008 | 0.0 | 8.96 Comm | 0.016185 | 0.016185 | 0.016185 | 0.0 | 2.16 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.05 Other | | 0.05294 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 1234251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234251 -379.80937 -379.80937 -150.17456 147.86627 -50.075885 -548.31405 -379.80937 0 1234300 -379.8117 -379.8117 -21.749462 2.7574168 -64.654663 -3.3511407 -379.8117 0 1234400 -379.81185 -379.81185 -0.22231014 -1.8214508 -3.9283659 5.0828863 -379.81185 0 1234500 -379.81185 -379.81185 -0.6186953 -0.84353973 -1.5380149 0.52546872 -379.81185 0 1234600 -379.81185 -379.81185 -0.0057063463 -0.0029246761 -0.009495311 -0.0046990518 -379.81185 0 1234700 -379.81185 -379.81185 0.00046114202 0.00051776829 0.00061009475 0.00025556302 -379.81185 0 1234800 -379.81185 -379.81185 1.4551203e-08 3.9382253e-08 7.4755303e-10 3.5238032e-09 -379.81185 0 1234900 -379.81185 -379.81185 -7.1015879e-09 -4.9155552e-09 -1.1910539e-08 -4.4786699e-09 -379.81185 0 1234939 -379.81185 -379.81185 -3.7322066e-10 -1.8424393e-09 4.3791372e-09 -3.6563599e-09 -379.81185 0 Loop time of 1.18315 on 1 procs for 688 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.809370141 -379.811852544 -379.811852544 Force two-norm initial, final = 0.519623 5.731e-12 Force max component initial, final = 0.479216 3.82635e-12 Final line search alpha, max atom move = 1 3.82635e-12 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0212 | 1.0212 | 1.0212 | 0.0 | 86.31 Neigh | 0.060384 | 0.060384 | 0.060384 | 0.0 | 5.10 Comm | 0.027905 | 0.027905 | 0.027905 | 0.0 | 2.36 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.05 Other | | 0.07289 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1234939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234939 -379.93092 -379.93092 -77.098274 351.85071 -60.149393 -522.99614 -379.93092 0 1235000 -379.9329 -379.9329 -45.768109 -59.977958 -30.013142 -47.313227 -379.9329 0 1235100 -379.93298 -379.93298 -0.56077056 -2.4586642 3.2961793 -2.5198268 -379.93298 0 1235200 -379.93298 -379.93298 -0.11550629 -0.18209136 -0.075140252 -0.089287253 -379.93298 0 1235300 -379.93298 -379.93298 0.00019575236 1.7566779e-05 0.0001731259 0.0003965644 -379.93298 0 1235400 -379.93298 -379.93298 1.9853841e-07 4.1029864e-07 -5.7973387e-07 7.6505046e-07 -379.93298 0 1235500 -379.93298 -379.93298 -2.6213416e-08 -1.72415e-08 -4.2067782e-08 -1.9330965e-08 -379.93298 0 1235580 -379.93298 -379.93298 2.0878548e-10 1.3231077e-09 -1.3048733e-09 6.0812199e-10 -379.93298 0 Loop time of 1.13246 on 1 procs for 641 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.930918059 -379.932978877 -379.932978877 Force two-norm initial, final = 0.57091 2.64324e-12 Force max component initial, final = 0.456964 1.15554e-12 Final line search alpha, max atom move = 1 1.15554e-12 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97228 | 0.97228 | 0.97228 | 0.0 | 85.86 Neigh | 0.061005 | 0.061005 | 0.061005 | 0.0 | 5.39 Comm | 0.02745 | 0.02745 | 0.02745 | 0.0 | 2.42 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.05 Other | | 0.07101 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1235580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235580 -380.05244 -380.05244 6.3814993 491.59283 -55.018573 -417.42976 -380.05244 0 1235600 -380.05359 -380.05359 24.413716 5.7350551 -25.407942 92.914035 -380.05359 0 1235700 -380.05371 -380.05371 -0.89652332 1.1023756 -0.40419192 -3.3877536 -380.05371 0 1235800 -380.05372 -380.05372 1.6014833 0.75927615 1.5148912 2.5302826 -380.05372 0 1235900 -380.05372 -380.05372 2.1884301 2.1507194 1.2935264 3.1210444 -380.05372 0 1236000 -380.05372 -380.05372 0.0015580284 -0.005105457 0.027886629 -0.018107086 -380.05372 0 1236100 -380.05372 -380.05372 -0.0020679443 -0.0029804903 -0.0013442253 -0.0018791171 -380.05372 0 1236112 -380.05372 -380.05372 3.3645651e-05 0.00010366897 -0.0006351453 0.00063241329 -380.05372 0 Loop time of 0.930423 on 1 procs for 532 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 = -380.052436693 -380.053716614 -380.053716614 Force two-norm initial, final = 0.577024 8.16966e-07 Force max component initial, final = 0.429455 5.54911e-07 Final line search alpha, max atom move = 1 5.54911e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79639 | 0.79639 | 0.79639 | 0.0 | 85.59 Neigh | 0.054669 | 0.054669 | 0.054669 | 0.0 | 5.88 Comm | 0.022053 | 0.022053 | 0.022053 | 0.0 | 2.37 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.05 Other | | 0.0567 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1236112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236112 -380.16329 -380.16329 34.596338 451.99215 -59.805351 -288.39779 -380.16329 0 1236200 -380.16389 -380.16389 0.89943296 4.5424806 -3.48603 1.6418483 -380.16389 0 1236300 -380.1639 -380.1639 -1.1191558 -0.33475601 -1.3638401 -1.6588713 -380.1639 0 1236400 -380.1639 -380.1639 -0.26465315 -0.79574663 -0.10207633 0.10386349 -380.1639 0 1236500 -380.1639 -380.1639 -0.00067141979 -0.0088264867 0.0024558562 0.0043563712 -380.1639 0 1236600 -380.1639 -380.1639 -0.00047085156 -0.00042074916 -0.00031940641 -0.00067239911 -380.1639 0 1236700 -380.1639 -380.1639 -6.0219189e-06 -5.4056089e-06 1.1733018e-05 -2.4393165e-05 -380.1639 0 1236800 -380.1639 -380.1639 -8.8156453e-08 -5.6994824e-08 -1.4052675e-07 -6.694778e-08 -380.1639 0 1236900 -380.1639 -380.1639 4.4209157e-11 2.1263041e-09 -1.0629188e-08 8.6355117e-09 -380.1639 0 1236950 -380.1639 -380.1639 -1.2148144e-09 -4.2026792e-09 1.6210617e-09 -1.0628256e-09 -380.1639 0 Loop time of 1.40524 on 1 procs for 838 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 = -380.163288226 -380.163896046 -380.163896046 Force two-norm initial, final = 0.478071 4.30357e-12 Force max component initial, final = 0.394838 3.67004e-12 Final line search alpha, max atom move = 1 3.67004e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2645 | 1.2645 | 1.2645 | 0.0 | 89.98 Neigh | 0.017973 | 0.017973 | 0.017973 | 0.0 | 1.28 Comm | 0.03066 | 0.03066 | 0.03066 | 0.0 | 2.18 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.05 Other | | 0.09119 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236950 -380.2576 -380.2576 43.891437 366.68041 -42.745626 -192.26047 -380.2576 0 1237000 -380.25784 -380.25784 1.8421218 -0.086372032 5.1245852 0.48815234 -380.25784 0 1237100 -380.25784 -380.25784 1.6650764 1.6948498 0.29215579 3.0082236 -380.25784 0 1237200 -380.25784 -380.25784 0.60755748 -0.84272167 -0.10765453 2.7730486 -380.25784 0 1237300 -380.25784 -380.25784 2.6858694 2.8168769 3.5678144 1.6729169 -380.25784 0 1237400 -380.25784 -380.25784 -0.022856607 -0.017196034 -0.084810624 0.033436837 -380.25784 0 1237500 -380.25784 -380.25784 0.060181371 0.044509849 0.077634116 0.058400147 -380.25784 0 1237600 -380.25784 -380.25784 -0.0024658489 -0.0024218126 0.0013238496 -0.0062995837 -380.25784 0 1237700 -380.25784 -380.25784 -1.2841341e-05 0.00021939137 -0.00020961102 -4.8304381e-05 -380.25784 0 1237800 -380.25784 -380.25784 2.5081336e-07 5.4802147e-08 -3.0807969e-07 1.0057176e-06 -380.25784 0 1237900 -380.25784 -380.25784 -3.9097141e-10 4.3296702e-09 -5.3419537e-10 -4.9683891e-09 -380.25784 0 1237905 -380.25784 -380.25784 1.4406131e-08 2.1526358e-08 5.3417888e-09 1.6350247e-08 -380.25784 0 Loop time of 1.68705 on 1 procs for 955 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 = -380.257598015 -380.257841535 -380.257841535 Force two-norm initial, final = 0.36661 2.46194e-11 Force max component initial, final = 0.320311 1.87996e-11 Final line search alpha, max atom move = 1 1.87996e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5288 | 1.5288 | 1.5288 | 0.0 | 90.62 Neigh | 0.013914 | 0.013914 | 0.013914 | 0.0 | 0.82 Comm | 0.035559 | 0.035559 | 0.035559 | 0.0 | 2.11 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.05 Other | | 0.1077 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1237905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237905 -380.33332 -380.33332 31.751883 281.38814 2.285035 -188.41752 -380.33332 0 1238000 -380.33348 -380.33348 -0.94109599 -0.50297282 -0.82159629 -1.4987189 -380.33348 0 1238100 -380.33348 -380.33348 1.1504089 1.1213428 1.1536373 1.1762465 -380.33348 0 1238200 -380.33348 -380.33348 -0.01518971 0.0033187955 -0.015947715 -0.03294021 -380.33348 0 1238300 -380.33348 -380.33348 -0.0022629081 -0.0024301951 -0.0019117145 -0.0024468147 -380.33348 0 1238400 -380.33348 -380.33348 -7.2265554e-06 -1.9700612e-05 -4.9627087e-06 2.9836541e-06 -380.33348 0 1238500 -380.33348 -380.33348 -4.2735779e-06 -3.3339691e-06 -5.0011263e-06 -4.4856383e-06 -380.33348 0 1238600 -380.33348 -380.33348 -8.2684991e-09 -1.6406565e-08 -5.066751e-09 -3.3321816e-09 -380.33348 0 1238650 -380.33348 -380.33348 -1.2743448e-11 -2.3184497e-09 2.4891492e-10 2.0313044e-09 -380.33348 0 Loop time of 1.32052 on 1 procs for 745 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.333315055 -380.333478162 -380.333478162 Force two-norm initial, final = 0.297545 4.38423e-12 Force max component initial, final = 0.245807 2.02489e-12 Final line search alpha, max atom move = 1 2.02489e-12 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.183 | 1.183 | 1.183 | 0.0 | 89.58 Neigh | 0.019948 | 0.019948 | 0.019948 | 0.0 | 1.51 Comm | 0.029257 | 0.029257 | 0.029257 | 0.0 | 2.22 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.05 Other | | 0.0875 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 1238650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238650 -380.39063 -380.39063 3.3309539 169.42631 57.374682 -216.80813 -380.39063 0 1238700 -380.39079 -380.39079 -5.0928408 -8.1213294 -2.1292676 -5.0279253 -380.39079 0 1238800 -380.3908 -380.3908 3.2115391 3.5894028 1.99754 4.0476744 -380.3908 0 1238900 -380.3908 -380.3908 0.72978814 1.8599387 0.20409015 0.12533557 -380.3908 0 1239000 -380.3908 -380.3908 0.84099456 1.0422687 0.80803647 0.67267854 -380.3908 0 1239100 -380.3908 -380.3908 0.027113864 0.0019861013 0.055538591 0.0238169 -380.3908 0 1239152 -380.3908 -380.3908 0.040718889 0.011363545 0.073945312 0.036847811 -380.3908 0 Loop time of 0.956541 on 1 procs for 502 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 = -380.390631758 -380.390803103 -380.390803103 Force two-norm initial, final = 0.247416 7.32569e-05 Force max component initial, final = 0.189394 6.45936e-05 Final line search alpha, max atom move = 1 6.45936e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.837 | 0.837 | 0.837 | 0.0 | 87.50 Neigh | 0.039671 | 0.039671 | 0.039671 | 0.0 | 4.15 Comm | 0.020839 | 0.020839 | 0.020839 | 0.0 | 2.18 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.05 Other | | 0.05848 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1239152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239152 -380.42964 -380.42964 -14.972971 43.131981 116.04252 -204.09341 -380.42964 0 1239200 -380.42978 -380.42978 5.8555001 1.7757781 6.2912628 9.4994594 -380.42978 0 1239300 -380.42979 -380.42979 -0.19373978 -0.27788719 -0.16277829 -0.14055385 -380.42979 0 1239400 -380.42979 -380.42979 -0.0066954494 0.020659323 -0.010348173 -0.030397498 -380.42979 0 1239441 -380.42979 -380.42979 0.0025079969 0.0016405328 0.0027238363 0.0031596215 -380.42979 0 Loop time of 0.526063 on 1 procs for 289 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.429636741 -380.429792537 -380.429792537 Force two-norm initial, final = 0.210594 4.55418e-06 Force max component initial, final = 0.178283 2.76034e-06 Final line search alpha, max atom move = 1 2.76034e-06 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45731 | 0.45731 | 0.45731 | 0.0 | 86.93 Neigh | 0.022277 | 0.022277 | 0.022277 | 0.0 | 4.23 Comm | 0.012151 | 0.012151 | 0.012151 | 0.0 | 2.31 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.05 Other | | 0.03399 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 1239441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239441 -380.44956 -380.44956 -13.967881 -72.949855 174.89435 -143.84813 -380.44956 0 1239500 -380.44965 -380.44965 7.1912933 3.0599328 1.1857967 17.32815 -380.44965 0 1239600 -380.44966 -380.44966 1.0783701 0.1575812 3.8029462 -0.72541696 -380.44966 0 1239700 -380.44966 -380.44966 -0.50778824 -0.78685187 -0.86417825 0.12766542 -380.44966 0 1239800 -380.44966 -380.44966 -0.0088903294 0.01337312 -0.17814218 0.13809807 -380.44966 0 1239900 -380.44966 -380.44966 -0.00093156771 -0.00068949827 -0.0066430913 0.0045378865 -380.44966 0 1240000 -380.44966 -380.44966 -0.00025838179 -4.9686637e-05 0.0011632679 -0.0018887266 -380.44966 0 1240100 -380.44966 -380.44966 -1.2901085e-06 -2.9407877e-06 -3.7546866e-06 2.8251489e-06 -380.44966 0 1240200 -380.44966 -380.44966 -5.5086021e-08 -1.9103015e-07 -4.3945484e-07 4.6522693e-07 -380.44966 0 1240300 -380.44966 -380.44966 -2.7809253e-10 -3.9310101e-10 -2.395977e-09 1.9548004e-09 -380.44966 0 1240333 -380.44966 -380.44966 1.468712e-09 -1.6793468e-09 1.9384809e-09 4.1470018e-09 -380.44966 0 Loop time of 1.54687 on 1 procs for 892 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 = -380.44956083 -380.449657797 -380.449657797 Force two-norm initial, final = 0.209168 4.42386e-12 Force max component initial, final = 0.152771 3.62269e-12 Final line search alpha, max atom move = 1 3.62269e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3822 | 1.3822 | 1.3822 | 0.0 | 89.35 Neigh | 0.028147 | 0.028147 | 0.028147 | 0.0 | 1.82 Comm | 0.034429 | 0.034429 | 0.034429 | 0.0 | 2.23 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.001116 | 0.001116 | 0.001116 | 0.0 | 0.07 Other | | 0.1008 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36006 ave 36006 max 36006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36006 Ave neighs/atom = 310.397 Neighbor list builds = 39 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240333 -380.44914 -380.44914 -2.4328935 -178.76909 227.73549 -56.265082 -380.44914 0 1240400 -380.44919 -380.44919 0.5172685 -0.38155477 -0.16828352 2.1016438 -380.44919 0 1240500 -380.4492 -380.4492 -0.1748673 -0.13206026 -1.1977347 0.80519302 -380.4492 0 1240600 -380.4492 -380.4492 0.013819904 0.018864865 0.017010977 0.0055838697 -380.4492 0 1240700 -380.4492 -380.4492 -0.00012557977 0.0030738874 0.0042465129 -0.0076971395 -380.4492 0 1240800 -380.4492 -380.4492 -3.3736669e-05 -4.3316114e-05 -3.2503769e-05 -2.5390124e-05 -380.4492 0 1240900 -380.4492 -380.4492 -1.1052504e-06 -1.5318257e-07 -2.2722883e-06 -8.9028029e-07 -380.4492 0 1240975 -380.4492 -380.4492 -5.5612009e-09 -1.9187592e-08 5.7843898e-09 -3.2804001e-09 -380.4492 0 Loop time of 1.14653 on 1 procs for 642 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 = -380.449142486 -380.449196378 -380.449196378 Force two-norm initial, final = 0.258072 2.0059e-11 Force max component initial, final = 0.198923 1.67622e-11 Final line search alpha, max atom move = 1 1.67622e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0328 | 1.0328 | 1.0328 | 0.0 | 90.08 Neigh | 0.010796 | 0.010796 | 0.010796 | 0.0 | 0.94 Comm | 0.025222 | 0.025222 | 0.025222 | 0.0 | 2.20 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.06 Other | | 0.07694 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35986 ave 35986 max 35986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35986 Ave neighs/atom = 310.224 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 : 1240975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240975 -380.42691 -380.42691 16.055284 -250.78978 257.01336 41.942274 -380.42691 0 1241000 -380.42696 -380.42696 -1.991636 -12.149391 -2.351933 8.526416 -380.42696 0 1241100 -380.42696 -380.42696 -0.041352111 -1.3464208 1.4876849 -0.26532048 -380.42696 0 1241200 -380.42696 -380.42696 0.065425272 0.0074906102 0.059993675 0.12879153 -380.42696 0 1241300 -380.42696 -380.42696 0.0019592422 -0.0025176994 0.0097489241 -0.0013534982 -380.42696 0 1241400 -380.42696 -380.42696 -1.6129285e-06 5.1253311e-05 -2.641458e-05 -2.9677517e-05 -380.42696 0 1241500 -380.42696 -380.42696 -1.3917909e-06 -1.2736428e-06 -1.4669073e-06 -1.4348226e-06 -380.42696 0 1241538 -380.42696 -380.42696 -2.7122749e-09 -1.9527342e-09 3.7727834e-10 -6.5613688e-09 -380.42696 0 Loop time of 0.978175 on 1 procs for 563 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.426907413 -380.426961293 -380.426961293 Force two-norm initial, final = 0.315925 2.13303e-11 Force max component initial, final = 0.224494 6.74453e-12 Final line search alpha, max atom move = 1 6.74453e-12 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8847 | 0.8847 | 0.8847 | 0.0 | 90.44 Neigh | 0.0069017 | 0.0069017 | 0.0069017 | 0.0 | 0.71 Comm | 0.021313 | 0.021313 | 0.021313 | 0.0 | 2.18 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.05 Other | | 0.06461 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241538 -380.38203 -380.38203 21.842542 -310.69349 241.23548 134.98564 -380.38203 0 1241600 -380.38212 -380.38212 -0.25675657 10.407518 -8.1659934 -3.0117943 -380.38212 0 1241700 -380.38212 -380.38212 0.50221969 1.6905124 0.0015963837 -0.18544974 -380.38212 0 1241800 -380.38212 -380.38212 -0.077452765 -0.050074862 0.23116687 -0.4134503 -380.38212 0 1241900 -380.38212 -380.38212 -0.10937507 -0.11471086 -0.13257057 -0.08084377 -380.38212 0 1242000 -380.38212 -380.38212 -0.0043818595 -7.5859005e-05 -0.00031571206 -0.012754007 -380.38212 0 1242100 -380.38212 -380.38212 -0.0019652414 -0.00088607673 0.0037342214 -0.0087438687 -380.38212 0 1242200 -380.38212 -380.38212 -0.0032322226 0.0099290844 -0.0083877172 -0.011238035 -380.38212 0 1242300 -380.38212 -380.38212 0.00027070271 0.00023141173 0.00029246083 0.00028823558 -380.38212 0 1242400 -380.38212 -380.38212 9.6583262e-07 8.2020685e-07 7.9367786e-07 1.2836131e-06 -380.38212 0 1242500 -380.38212 -380.38212 2.6561787e-09 1.3131343e-09 2.7868511e-09 3.8685505e-09 -380.38212 0 1242521 -380.38212 -380.38212 1.3459369e-09 1.5889631e-09 2.9951362e-09 -5.4628862e-10 -380.38212 0 Loop time of 1.74142 on 1 procs for 983 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 = -380.382032163 -380.382123229 -380.382123229 Force two-norm initial, final = 0.363513 3.41701e-12 Force max component initial, final = 0.271385 2.61573e-12 Final line search alpha, max atom move = 1 2.61573e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5682 | 1.5682 | 1.5682 | 0.0 | 90.05 Neigh | 0.017856 | 0.017856 | 0.017856 | 0.0 | 1.03 Comm | 0.037897 | 0.037897 | 0.037897 | 0.0 | 2.18 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.05 Other | | 0.1164 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 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 : 1242521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242521 -380.31629 -380.31629 0.160439 -390.08025 164.02004 226.54152 -380.31629 0 1242600 -380.31647 -380.31647 5.2178441 2.1611515 8.6870561 4.8053248 -380.31647 0 1242700 -380.31647 -380.31647 0.01832764 -0.052604158 0.50923846 -0.40165138 -380.31647 0 1242800 -380.31647 -380.31647 0.0020095497 0.010420507 0.00097716124 -0.0053690189 -380.31647 0 1242900 -380.31647 -380.31647 1.7705153e-06 -0.00013184314 0.00012679083 1.0363852e-05 -380.31647 0 1243000 -380.31647 -380.31647 -6.1831877e-08 -6.3152222e-08 -5.9093668e-08 -6.324974e-08 -380.31647 0 1243075 -380.31647 -380.31647 3.0719131e-09 3.8043515e-09 2.3625369e-09 3.048851e-09 -380.31647 0 Loop time of 1.01656 on 1 procs for 554 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 = -380.316289439 -380.316470621 -380.316470621 Force two-norm initial, final = 0.420251 5.63666e-12 Force max component initial, final = 0.340733 3.32401e-12 Final line search alpha, max atom move = 1 3.32401e-12 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90444 | 0.90444 | 0.90444 | 0.0 | 88.97 Neigh | 0.020044 | 0.020044 | 0.020044 | 0.0 | 1.97 Comm | 0.023951 | 0.023951 | 0.023951 | 0.0 | 2.36 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.05 Other | | 0.06746 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5912 ave 5912 max 5912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 Neighbor list builds = 27 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 : 1243075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243075 -380.23471 -380.23471 -15.210989 -460.33774 72.257422 342.44735 -380.23471 0 1243100 -380.23511 -380.23511 -8.5520409 -11.846011 -10.668533 -3.1415784 -380.23511 0 1243200 -380.23515 -380.23515 -0.059909497 0.0096830576 0.24799327 -0.43740482 -380.23515 0 1243300 -380.23515 -380.23515 0.0018932221 0.015992616 -0.013704842 0.0033918927 -380.23515 0 1243400 -380.23515 -380.23515 0.0024378302 0.0088804922 -0.0012562957 -0.000310706 -380.23515 0 1243500 -380.23515 -380.23515 -8.1453802e-05 -7.3995857e-05 -8.9433543e-05 -8.0932008e-05 -380.23515 0 1243600 -380.23515 -380.23515 -5.0864233e-07 -4.5184179e-06 4.2205759e-06 -1.228085e-06 -380.23515 0 1243700 -380.23515 -380.23515 -3.6462939e-08 -1.1410433e-07 2.5875731e-09 2.1279448e-09 -380.23515 0 1243800 -380.23515 -380.23515 -2.1594635e-08 -8.1464224e-09 -2.664594e-08 -2.9991544e-08 -380.23515 0 1243850 -380.23515 -380.23515 1.7636972e-09 2.2393221e-10 2.2072596e-09 2.8598999e-09 -380.23515 0 Loop time of 1.3613 on 1 procs for 775 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.2347135 -380.23514834 -380.23514834 Force two-norm initial, final = 0.508427 4.5354e-12 Force max component initial, final = 0.402102 2.49759e-12 Final line search alpha, max atom move = 1 2.49759e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2133 | 1.2133 | 1.2133 | 0.0 | 89.13 Neigh | 0.026911 | 0.026911 | 0.026911 | 0.0 | 1.98 Comm | 0.030573 | 0.030573 | 0.030573 | 0.0 | 2.25 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.05 Other | | 0.0896 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 1243850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243850 -380.14447 -380.14447 8.8556667 -442.97718 21.450143 448.09403 -380.14447 0 1243900 -380.14527 -380.14527 -22.157556 -38.46255 8.2994459 -36.309564 -380.14527 0 1244000 -380.14531 -380.14531 -0.34134974 -3.0521607 -1.4533423 3.4814538 -380.14531 0 1244100 -380.14531 -380.14531 -0.83261994 0.56781147 -2.298601 -0.76707028 -380.14531 0 1244200 -380.14531 -380.14531 0.71829208 1.2219636 0.955304 -0.022391364 -380.14531 0 1244300 -380.14531 -380.14531 -0.06509211 -0.06904868 -0.064078073 -0.062149575 -380.14531 0 1244400 -380.14531 -380.14531 -0.03548726 -0.13739808 -0.014773029 0.045709329 -380.14531 0 1244500 -380.14531 -380.14531 -0.030301306 -0.025252728 -0.04520092 -0.020450269 -380.14531 0 1244600 -380.14531 -380.14531 -0.00022289033 -0.0007705934 -2.476181e-06 0.00010439858 -380.14531 0 1244700 -380.14531 -380.14531 -3.7202861e-07 -2.9888718e-05 -2.8838991e-05 5.7611623e-05 -380.14531 0 1244800 -380.14531 -380.14531 1.0800861e-08 -1.0551128e-09 1.0277548e-08 2.3180147e-08 -380.14531 0 1244900 -380.14531 -380.14531 -4.1420105e-09 -4.7386108e-09 -8.2241901e-09 5.3676934e-10 -380.14531 0 1244913 -380.14531 -380.14531 -2.7820753e-09 -1.2753808e-09 -7.0069717e-09 -6.3873467e-11 -380.14531 0 Loop time of 1.93728 on 1 procs for 1063 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.144467538 -380.14530687 -380.14530687 Force two-norm initial, final = 0.558069 6.71042e-12 Force max component initial, final = 0.391404 6.12025e-12 Final line search alpha, max atom move = 1 6.12025e-12 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6866 | 1.6866 | 1.6866 | 0.0 | 87.06 Neigh | 0.077941 | 0.077941 | 0.077941 | 0.0 | 4.02 Comm | 0.045768 | 0.045768 | 0.045768 | 0.0 | 2.36 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.06 Other | | 0.1257 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244913 -380.05504 -380.05504 74.026998 -288.63363 21.227524 489.4871 -380.05504 0 1245000 -380.05616 -380.05616 0.74920231 3.9655449 -1.4775144 -0.24042356 -380.05616 0 1245100 -380.05616 -380.05616 0.2058603 0.92367784 -0.44771578 0.14161885 -380.05616 0 1245200 -380.05616 -380.05616 0.098433875 0.09920483 0.069433058 0.12666374 -380.05616 0 1245300 -380.05616 -380.05616 0.20215631 0.15657478 0.10511065 0.34478349 -380.05616 0 1245400 -380.05616 -380.05616 0.0280122 0.018132899 0.035484993 0.030418709 -380.05616 0 1245444 -380.05616 -380.05616 -0.020625111 -0.040133212 0.0049718468 -0.026713968 -380.05616 0 Loop time of 0.965248 on 1 procs for 531 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 = -380.055041012 -380.056164653 -380.056164653 Force two-norm initial, final = 0.509019 4.27158e-05 Force max component initial, final = 0.427567 3.50648e-05 Final line search alpha, max atom move = 1 3.50648e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84004 | 0.84004 | 0.84004 | 0.0 | 87.03 Neigh | 0.040412 | 0.040412 | 0.040412 | 0.0 | 4.19 Comm | 0.022256 | 0.022256 | 0.022256 | 0.0 | 2.31 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.06 Other | | 0.0619 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 1245444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245444 -379.97572 -379.97572 98.658836 -179.08733 35.226689 439.83715 -379.97572 0 1245500 -379.97673 -379.97673 8.7253927 8.0020136 10.863897 7.3102671 -379.97673 0 1245600 -379.97674 -379.97674 1.1482238 2.4676957 -1.2555288 2.2325046 -379.97674 0 1245700 -379.97674 -379.97674 -0.050063354 -0.12431997 0.29728693 -0.32315702 -379.97674 0 1245800 -379.97674 -379.97674 0.03065631 0.070544247 0.26219739 -0.2407727 -379.97674 0 1245900 -379.97674 -379.97674 0.0037805779 0.01812872 -0.0033669973 -0.0034199886 -379.97674 0 1246000 -379.97674 -379.97674 0.00045236514 0.00051634166 0.00010705683 0.00073369693 -379.97674 0 1246100 -379.97674 -379.97674 8.0754958e-06 -6.7219047e-05 3.9005251e-05 5.2440284e-05 -379.97674 0 1246200 -379.97674 -379.97674 -7.7872238e-07 -7.1313691e-07 -8.4694118e-07 -7.7608906e-07 -379.97674 0 1246230 -379.97674 -379.97674 7.3435731e-10 -5.8434345e-09 -7.0318037e-09 1.507831e-08 -379.97674 0 Loop time of 1.35499 on 1 procs for 786 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 = -379.975723778 -379.976743457 -379.976743457 Force two-norm initial, final = 0.429968 2.04057e-11 Force max component initial, final = 0.384224 1.31704e-11 Final line search alpha, max atom move = 1 1.31704e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2059 | 1.2059 | 1.2059 | 0.0 | 89.00 Neigh | 0.029031 | 0.029031 | 0.029031 | 0.0 | 2.14 Comm | 0.030055 | 0.030055 | 0.030055 | 0.0 | 2.22 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.06 Other | | 0.08904 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 1246230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246230 -379.91133 -379.91133 24.812766 -270.90141 38.468215 306.87149 -379.91133 0 1246300 -379.91187 -379.91187 14.675958 19.569558 12.571624 11.886691 -379.91187 0 1246400 -379.91187 -379.91187 0.029268887 0.22738543 -0.076356117 -0.063222651 -379.91187 0 1246500 -379.91187 -379.91187 0.38414571 0.27781021 0.4822254 0.39240151 -379.91187 0 1246600 -379.91187 -379.91187 0.00071966605 0.0033611853 -0.019743169 0.018540981 -379.91187 0 1246700 -379.91187 -379.91187 -1.7106486e-07 -2.7589881e-06 -1.929248e-06 4.1750415e-06 -379.91187 0 1246800 -379.91187 -379.91187 -6.4275013e-08 -9.4695665e-08 -6.2593894e-08 -3.5535481e-08 -379.91187 0 1246812 -379.91187 -379.91187 3.3951428e-08 -1.658716e-09 1.8218506e-08 8.5294494e-08 -379.91187 0 Loop time of 1.08361 on 1 procs for 582 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.911326024 -379.911872233 -379.911872233 Force two-norm initial, final = 0.367682 7.72594e-11 Force max component initial, final = 0.268095 7.45077e-11 Final line search alpha, max atom move = 1 7.45077e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96063 | 0.96063 | 0.96063 | 0.0 | 88.65 Neigh | 0.024186 | 0.024186 | 0.024186 | 0.0 | 2.23 Comm | 0.02461 | 0.02461 | 0.02461 | 0.0 | 2.27 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.06 Other | | 0.07341 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 1246812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246812 -379.86328 -379.86328 -32.012678 -309.92736 29.260253 184.62908 -379.86328 0 1246900 -379.86349 -379.86349 0.32767381 0.52056606 0.092629022 0.36982636 -379.86349 0 1247000 -379.86349 -379.86349 -0.015940114 -0.027707967 -0.018992081 -0.0011202952 -379.86349 0 1247100 -379.86349 -379.86349 -0.00075607893 -0.00080565521 -0.0012849515 -0.00017763004 -379.86349 0 1247200 -379.86349 -379.86349 -0.0020107044 -0.0019098105 -0.0017536068 -0.0023686957 -379.86349 0 1247300 -379.86349 -379.86349 -1.9745594e-09 -9.6251601e-09 -6.8072434e-09 1.0508725e-08 -379.86349 0 1247315 -379.86349 -379.86349 -2.5067958e-08 -4.9717055e-08 2.7937844e-09 -2.8280603e-08 -379.86349 0 Loop time of 0.951253 on 1 procs for 503 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.863284598 -379.863492455 -379.863492455 Force two-norm initial, final = 0.319405 6.14211e-11 Force max component initial, final = 0.270775 4.34434e-11 Final line search alpha, max atom move = 1 4.34434e-11 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8452 | 0.8452 | 0.8452 | 0.0 | 88.85 Neigh | 0.018206 | 0.018206 | 0.018206 | 0.0 | 1.91 Comm | 0.021545 | 0.021545 | 0.021545 | 0.0 | 2.26 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.06 Other | | 0.06565 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 1247315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247315 -379.83498 -379.83498 -21.146287 -178.472 10.382257 104.65088 -379.83498 0 1247400 -379.83503 -379.83503 0.039272999 0.34742507 -0.015660437 -0.21394563 -379.83503 0 1247500 -379.83503 -379.83503 0.0044510871 -0.11670948 -0.025028599 0.15509134 -379.83503 0 1247600 -379.83503 -379.83503 -0.0051407831 -0.015649795 0.0082205118 -0.0079930659 -379.83503 0 1247700 -379.83503 -379.83503 -0.0007933531 0.00013074351 0.00069696187 -0.0032077647 -379.83503 0 1247714 -379.83503 -379.83503 -0.00014639423 -0.00075850128 -2.7828079e-05 0.00034714666 -379.83503 0 Loop time of 0.785456 on 1 procs for 399 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.83497709 -379.835030849 -379.835030849 Force two-norm initial, final = 0.182125 1.42292e-06 Force max component initial, final = 0.155924 6.62736e-07 Final line search alpha, max atom move = 1 6.62736e-07 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70617 | 0.70617 | 0.70617 | 0.0 | 89.91 Neigh | 0.0043221 | 0.0043221 | 0.0043221 | 0.0 | 0.55 Comm | 0.017629 | 0.017629 | 0.017629 | 0.0 | 2.24 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.06 Other | | 0.05676 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 1247714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247714 -379.82945 -379.82945 10.051032 10.209839 -13.485439 33.428695 -379.82945 0 1247800 -379.82946 -379.82946 -1.2295243 -0.46464405 0.53440318 -3.758332 -379.82946 0 1247900 -379.82946 -379.82946 0.76958815 0.87278148 0.69077575 0.74520722 -379.82946 0 1248000 -379.82946 -379.82946 -0.059072388 -0.061023076 -0.047342541 -0.068851548 -379.82946 0 1248067 -379.82946 -379.82946 0.00050125087 0.004326438 0.0055181579 -0.0083408433 -379.82946 0 Loop time of 0.647305 on 1 procs for 353 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.829451848 -379.829458266 -379.829458266 Force two-norm initial, final = 0.0340398 9.63511e-06 Force max component initial, final = 0.0292053 7.28698e-06 Final line search alpha, max atom move = 1 7.28698e-06 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58167 | 0.58167 | 0.58167 | 0.0 | 89.86 Neigh | 0.005399 | 0.005399 | 0.005399 | 0.0 | 0.83 Comm | 0.014478 | 0.014478 | 0.014478 | 0.0 | 2.24 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.06 Other | | 0.04534 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 1248067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248067 -379.84748 -379.84748 29.808749 174.41475 -32.044533 -52.943972 -379.84748 0 1248100 -379.84756 -379.84756 -3.0753689 1.25258 -4.7192182 -5.7594686 -379.84756 0 1248200 -379.84756 -379.84756 -0.3566218 -0.10598915 -0.17992617 -0.78395007 -379.84756 0 1248300 -379.84756 -379.84756 0.011546138 -0.029780709 0.058626378 0.0057927448 -379.84756 0 1248400 -379.84756 -379.84756 -0.00093720778 -0.0044430733 -0.00063237863 0.0022638286 -379.84756 0 1248500 -379.84756 -379.84756 5.1177008e-05 0.0001719661 0.00017107767 -0.00018951275 -379.84756 0 1248600 -379.84756 -379.84756 -2.0803579e-07 -1.6713645e-06 5.7478806e-07 4.7246905e-07 -379.84756 0 1248700 -379.84756 -379.84756 1.2941191e-08 -3.3541984e-09 3.78269e-08 4.3508716e-09 -379.84756 0 1248778 -379.84756 -379.84756 2.9118222e-09 2.3565393e-09 5.1485107e-09 1.2304167e-09 -379.84756 0 Loop time of 1.32571 on 1 procs for 711 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 = -379.847479985 -379.847560828 -379.847560828 Force two-norm initial, final = 0.164649 6.23097e-12 Force max component initial, final = 0.15238 4.49823e-12 Final line search alpha, max atom move = 1 4.49823e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1856 | 1.1856 | 1.1856 | 0.0 | 89.43 Neigh | 0.017143 | 0.017143 | 0.017143 | 0.0 | 1.29 Comm | 0.029678 | 0.029678 | 0.029678 | 0.0 | 2.24 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.06 Other | | 0.09233 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 1248778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248778 -379.88809 -379.88809 -3.7094521 209.22719 -39.695411 -180.66014 -379.88809 0 1248800 -379.88842 -379.88842 -27.901062 -32.004242 -88.59665 36.897707 -379.88842 0 1248900 -379.88847 -379.88847 -7.1488188 -10.24981 -9.8127532 -1.3838932 -379.88847 0 1249000 -379.88847 -379.88847 -6.2503369 -5.4301732 -6.6652952 -6.6555422 -379.88847 0 1249100 -379.88847 -379.88847 2.0139991 3.1846817 3.6805194 -0.82320377 -379.88847 0 1249200 -379.88847 -379.88847 0.10898857 0.17995973 0.0051028687 0.14190311 -379.88847 0 1249300 -379.88847 -379.88847 0.00065279436 0.0030473121 -0.0023337746 0.0012448456 -379.88847 0 1249400 -379.88847 -379.88847 6.6740144e-05 0.00023851023 -0.00033673579 0.000298446 -379.88847 0 1249500 -379.88847 -379.88847 -2.8727177e-06 6.2409938e-06 -8.0580513e-06 -6.8010957e-06 -379.88847 0 1249600 -379.88847 -379.88847 -4.0231838e-09 -4.1983751e-08 7.6922166e-09 2.2221983e-08 -379.88847 0 1249659 -379.88847 -379.88847 6.2495175e-09 1.067559e-08 6.4838627e-09 1.5890999e-09 -379.88847 0 Loop time of 1.66022 on 1 procs for 881 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 = -379.888090551 -379.88847405 -379.88847405 Force two-norm initial, final = 0.251806 1.47561e-11 Force max component initial, final = 0.182794 9.32529e-12 Final line search alpha, max atom move = 1 9.32529e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4516 | 1.4516 | 1.4516 | 0.0 | 87.44 Neigh | 0.051683 | 0.051683 | 0.051683 | 0.0 | 3.11 Comm | 0.039164 | 0.039164 | 0.039164 | 0.0 | 2.36 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.06 Other | | 0.1166 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 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 : 1249659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249659 -379.9509 -379.9509 -85.153316 117.96514 -36.809548 -336.61554 -379.9509 0 1249700 -379.95185 -379.95185 -12.936834 -6.8500795 -28.280984 -3.679439 -379.95185 0 1249800 -379.9519 -379.9519 1.5505061 -1.9238057 4.145208 2.4301159 -379.9519 0 1249900 -379.95191 -379.95191 1.1654389 1.2073421 2.1071609 0.18181365 -379.95191 0 1250000 -379.95191 -379.95191 0.15772526 0.20588018 0.030995403 0.23630021 -379.95191 0 1250100 -379.95191 -379.95191 -0.2347147 -0.4216227 -0.068199197 -0.21432222 -379.95191 0 1250200 -379.95191 -379.95191 0.0010212951 0.0073425469 -0.0040509184 -0.00022774333 -379.95191 0 1250300 -379.95191 -379.95191 -0.0036376863 -0.00076380732 -0.0096057305 -0.00054352106 -379.95191 0 1250400 -379.95191 -379.95191 -1.8105013e-05 -0.00035567874 0.00047187561 -0.00017051192 -379.95191 0 1250500 -379.95191 -379.95191 -5.1120909e-06 -1.1193639e-05 -1.572947e-06 -2.5696863e-06 -379.95191 0 1250600 -379.95191 -379.95191 7.5773414e-10 1.9356228e-08 8.0567336e-09 -2.5139759e-08 -379.95191 0 1250665 -379.95191 -379.95191 -1.1330932e-09 -4.4803881e-09 -1.0647928e-09 2.1459012e-09 -379.95191 0 Loop time of 1.79061 on 1 procs for 1006 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.950898805 -379.951905478 -379.951905478 Force two-norm initial, final = 0.327974 6.43145e-12 Force max component initial, final = 0.29407 3.91324e-12 Final line search alpha, max atom move = 1 3.91324e-12 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5879 | 1.5879 | 1.5879 | 0.0 | 88.68 Neigh | 0.038701 | 0.038701 | 0.038701 | 0.0 | 2.16 Comm | 0.041288 | 0.041288 | 0.041288 | 0.0 | 2.31 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.06 Other | | 0.1215 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1250665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250665 -380.03345 -380.03345 -66.667592 215.75785 -23.000216 -392.7604 -380.03345 0 1250700 -380.03458 -380.03458 -12.30754 5.7668559 -30.13238 -12.557097 -380.03458 0 1250800 -380.03465 -380.03465 -3.1035741 -8.165476 -5.0841484 3.9389021 -380.03465 0 1250900 -380.03466 -380.03466 -0.2377847 -0.41701715 -0.20699924 -0.089337698 -380.03466 0 1251000 -380.03466 -380.03466 -0.25067458 -0.053773145 -0.88399032 0.18573974 -380.03466 0 1251100 -380.03466 -380.03466 -0.12981784 -0.26412716 0.073735882 -0.19906223 -380.03466 0 1251200 -380.03466 -380.03466 -0.0006677005 -0.0015197847 0.00098738715 -0.0014707039 -380.03466 0 1251273 -380.03466 -380.03466 8.6799198e-05 8.2557916e-05 0.00041849828 -0.00024065861 -380.03466 0 Loop time of 1.02715 on 1 procs for 608 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.033448104 -380.034656962 -380.034656962 Force two-norm initial, final = 0.406157 4.32392e-07 Force max component initial, final = 0.343062 3.6549e-07 Final line search alpha, max atom move = 1 3.6549e-07 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89845 | 0.89845 | 0.89845 | 0.0 | 87.47 Neigh | 0.037372 | 0.037372 | 0.037372 | 0.0 | 3.64 Comm | 0.023924 | 0.023924 | 0.023924 | 0.0 | 2.33 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.05 Other | | 0.06672 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251273 -380.12636 -380.12636 30.128704 436.22071 -17.023395 -328.81121 -380.12636 0 1251300 -380.12712 -380.12712 5.6210476 46.368382 19.752745 -49.257984 -380.12712 0 1251400 -380.12716 -380.12716 -1.0355394 -2.7357913 -1.3949611 1.0241341 -380.12716 0 1251500 -380.12716 -380.12716 -0.36755011 -0.84213274 -0.16922491 -0.091292693 -380.12716 0 1251600 -380.12716 -380.12716 0.80311205 0.24808326 1.3415483 0.81970463 -380.12716 0 1251700 -380.12716 -380.12716 0.0026586 0.03300047 0.057567838 -0.082592507 -380.12716 0 1251800 -380.12716 -380.12716 -0.00023868721 -0.0012364477 0.0008063535 -0.00028596744 -380.12716 0 1251900 -380.12716 -380.12716 1.0516312e-05 -0.0003297424 0.00039041499 -2.9123658e-05 -380.12716 0 1252000 -380.12716 -380.12716 -5.3985366e-05 -5.5495752e-05 -5.2552453e-05 -5.3907893e-05 -380.12716 0 1252100 -380.12716 -380.12716 -6.3406346e-08 -4.6728609e-08 -9.6124553e-08 -4.7365874e-08 -380.12716 0 1252121 -380.12716 -380.12716 3.7989603e-08 7.7539019e-08 -3.0416247e-08 6.6846036e-08 -380.12716 0 Loop time of 1.43382 on 1 procs for 848 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.126355098 -380.127163113 -380.127163113 Force two-norm initial, final = 0.485237 9.45241e-11 Force max component initial, final = 0.380967 6.76956e-11 Final line search alpha, max atom move = 1 6.76956e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2617 | 1.2617 | 1.2617 | 0.0 | 88.00 Neigh | 0.04347 | 0.04347 | 0.04347 | 0.0 | 3.03 Comm | 0.033169 | 0.033169 | 0.033169 | 0.0 | 2.31 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.05 Other | | 0.0945 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 1252121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252121 -380.21753 -380.21753 93.37669 540.89301 -54.399236 -206.3637 -380.21753 0 1252200 -380.21787 -380.21787 12.637085 18.031504 12.333985 7.5457652 -380.21787 0 1252300 -380.21788 -380.21788 -0.8235004 -2.9624125 -1.5956242 2.0875355 -380.21788 0 1252400 -380.21788 -380.21788 0.017042831 0.58247215 0.64076489 -1.1721086 -380.21788 0 1252500 -380.21788 -380.21788 0.35887377 0.29923102 0.39917763 0.37821268 -380.21788 0 1252600 -380.21788 -380.21788 0.036314178 0.041376236 0.044143397 0.0234229 -380.21788 0 1252626 -380.21788 -380.21788 0.019026295 0.075337503 0.010113208 -0.028371827 -380.21788 0 Loop time of 0.863302 on 1 procs for 505 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.217528661 -380.217879136 -380.217879136 Force two-norm initial, final = 0.510622 7.79111e-05 Force max component initial, final = 0.472361 6.57717e-05 Final line search alpha, max atom move = 1 6.57717e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72777 | 0.72777 | 0.72777 | 0.0 | 84.30 Neigh | 0.059828 | 0.059828 | 0.059828 | 0.0 | 6.93 Comm | 0.021366 | 0.021366 | 0.021366 | 0.0 | 2.47 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.05 Other | | 0.05375 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 1252626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252626 -380.29711 -380.29711 97.592405 506.43319 -134.76153 -78.894442 -380.29711 0 1252700 -380.29724 -380.29724 0.14396079 4.2358992 -0.43495981 -3.369057 -380.29724 0 1252800 -380.29724 -380.29724 0.0082232892 -0.035648995 -0.067437001 0.12775586 -380.29724 0 1252900 -380.29724 -380.29724 -0.062461861 -0.11907619 -0.053351057 -0.014958336 -380.29724 0 1252977 -380.29724 -380.29724 0.018442624 0.010404985 0.004525661 0.040397224 -380.29724 0 Loop time of 0.595697 on 1 procs for 351 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.297113088 -380.297235583 -380.297235583 Force two-norm initial, final = 0.463261 5.35257e-05 Force max component initial, final = 0.442283 3.52852e-05 Final line search alpha, max atom move = 1 3.52852e-05 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53413 | 0.53413 | 0.53413 | 0.0 | 89.66 Neigh | 0.0070639 | 0.0070639 | 0.0070639 | 0.0 | 1.19 Comm | 0.013473 | 0.013473 | 0.013473 | 0.0 | 2.26 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.06 Other | | 0.04062 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 1252977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252977 -380.3579 -380.3579 76.856701 432.8283 -210.07137 7.8131698 -380.3579 0 1253000 -380.35797 -380.35797 -5.3349599 -0.18914051 -10.584979 -5.2307597 -380.35797 0 1253100 -380.35798 -380.35798 0.009119873 0.051601151 0.023963755 -0.048205287 -380.35798 0 1253200 -380.35798 -380.35798 0.006039137 0.012253957 -0.0028316189 0.0086950727 -380.35798 0 1253300 -380.35798 -380.35798 8.3754757e-05 -0.00042970105 -0.00011801741 0.00079898273 -380.35798 0 1253400 -380.35798 -380.35798 6.2795775e-08 4.0781452e-08 9.196036e-08 5.5645514e-08 -380.35798 0 1253437 -380.35798 -380.35798 1.827419e-09 1.3794281e-09 2.6660602e-08 -2.2557774e-08 -380.35798 0 Loop time of 0.774449 on 1 procs for 460 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.357898537 -380.357975273 -380.357975273 Force two-norm initial, final = 0.420282 4.31182e-11 Force max component initial, final = 0.378024 2.3291e-11 Final line search alpha, max atom move = 1 2.3291e-11 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69929 | 0.69929 | 0.69929 | 0.0 | 90.29 Neigh | 0.0036318 | 0.0036318 | 0.0036318 | 0.0 | 0.47 Comm | 0.017174 | 0.017174 | 0.017174 | 0.0 | 2.22 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.07 Other | | 0.05373 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 1253437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253437 -380.39653 -380.39653 57.079896 354.95031 -228.19491 44.484285 -380.39653 0 1253500 -380.3966 -380.3966 0.26947853 1.6729095 0.01967404 -0.88414795 -380.3966 0 1253600 -380.3966 -380.3966 0.39860512 0.33877309 0.79421702 0.062825241 -380.3966 0 1253700 -380.3966 -380.3966 -0.51211 -0.71180814 -0.54249576 -0.28202608 -380.3966 0 1253800 -380.3966 -380.3966 0.031341832 0.62712615 0.046655658 -0.57975631 -380.3966 0 1253900 -380.3966 -380.3966 -0.031479232 -0.032383044 -0.057812729 -0.0042419223 -380.3966 0 1254000 -380.3966 -380.3966 -0.00052283158 -0.0047826479 0.0066803227 -0.0034661696 -380.3966 0 1254019 -380.3966 -380.3966 0.0055743496 -0.01639905 0.016493472 0.016628627 -380.3966 0 Loop time of 0.941339 on 1 procs for 582 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.39653393 -380.396602335 -380.396602335 Force two-norm initial, final = 0.370774 2.71025e-05 Force max component initial, final = 0.310023 1.45244e-05 Final line search alpha, max atom move = 1 1.45244e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85269 | 0.85269 | 0.85269 | 0.0 | 90.58 Neigh | 0.0029995 | 0.0029995 | 0.0029995 | 0.0 | 0.32 Comm | 0.020948 | 0.020948 | 0.020948 | 0.0 | 2.23 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.06 Other | | 0.06405 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1254019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254019 -380.4133 -380.4133 38.673815 266.41374 -199.4913 49.099006 -380.4133 0 1254100 -380.41335 -380.41335 -2.5720772 -2.2554555 -2.1070521 -3.3537242 -380.41335 0 1254200 -380.41335 -380.41335 -0.20193277 -0.29387519 -0.3643967 0.052473579 -380.41335 0 1254300 -380.41335 -380.41335 -0.00015328142 -0.00098077224 0.00012294479 0.00039798319 -380.41335 0 1254400 -380.41335 -380.41335 -0.00033886252 -0.00032438779 -0.00034331562 -0.00034888414 -380.41335 0 1254500 -380.41335 -380.41335 1.262641e-07 1.2857869e-07 9.5936853e-08 1.5427677e-07 -380.41335 0 1254600 -380.41335 -380.41335 9.7723882e-09 -1.0991059e-08 3.6566921e-10 3.9942554e-08 -380.41335 0 1254622 -380.41335 -380.41335 -1.4590973e-09 -4.1675698e-09 -4.7022919e-09 4.4925698e-09 -380.41335 0 Loop time of 0.987305 on 1 procs for 603 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.413295969 -380.41334998 -380.41334998 Force two-norm initial, final = 0.294201 7.58593e-12 Force max component initial, final = 0.232703 4.10814e-12 Final line search alpha, max atom move = 1 4.10814e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87881 | 0.87881 | 0.87881 | 0.0 | 89.01 Neigh | 0.0053904 | 0.0053904 | 0.0053904 | 0.0 | 0.55 Comm | 0.022066 | 0.022066 | 0.022066 | 0.0 | 2.23 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.05 Other | | 0.08038 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1254622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254622 -380.40978 -380.40978 21.388184 151.56795 -145.99744 58.594049 -380.40978 0 1254700 -380.40982 -380.40982 2.7663639 0.14186945 1.7837273 6.3734949 -380.40982 0 1254800 -380.40982 -380.40982 -0.024782072 0.044894974 -0.057397814 -0.061843377 -380.40982 0 1254888 -380.40982 -380.40982 0.04360352 0.036175744 0.064090607 0.030544209 -380.40982 0 Loop time of 0.438551 on 1 procs for 266 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 = -380.409776475 -380.409817176 -380.409817176 Force two-norm initial, final = 0.191506 6.99684e-05 Force max component initial, final = 0.132394 5.5991e-05 Final line search alpha, max atom move = 1 5.5991e-05 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39552 | 0.39552 | 0.39552 | 0.0 | 90.19 Neigh | 0.0029979 | 0.0029979 | 0.0029979 | 0.0 | 0.68 Comm | 0.01004 | 0.01004 | 0.01004 | 0.0 | 2.29 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.06 Other | | 0.02969 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 1254888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254888 -380.38742 -380.38742 13.012099 32.06696 -85.274268 92.243606 -380.38742 0 1254900 -380.38746 -380.38746 -3.8035688 -8.9206642 -5.3943849 2.9043429 -380.38746 0 1255000 -380.38747 -380.38747 0.3475536 2.003387 -0.26364301 -0.69708321 -380.38747 0 1255100 -380.38747 -380.38747 -0.38210357 -0.55204286 -0.19397451 -0.40029335 -380.38747 0 1255200 -380.38747 -380.38747 -0.0019941357 -7.0666683e-05 -0.0027620111 -0.0031497293 -380.38747 0 1255300 -380.38747 -380.38747 4.4858078e-06 9.2876611e-05 8.993273e-05 -0.00016935192 -380.38747 0 1255400 -380.38747 -380.38747 5.8069175e-09 9.7213956e-09 2.0245252e-09 5.6748316e-09 -380.38747 0 1255500 -380.38747 -380.38747 -1.3344458e-09 -2.1100008e-09 -2.1103076e-09 2.1697101e-10 -380.38747 0 1255518 -380.38747 -380.38747 8.8664429e-10 4.6055925e-10 5.0550452e-10 1.6938691e-09 -380.38747 0 Loop time of 1.07757 on 1 procs for 630 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.387422786 -380.387471423 -380.387471423 Force two-norm initial, final = 0.114966 2.79032e-12 Force max component initial, final = 0.0805766 1.47957e-12 Final line search alpha, max atom move = 1 1.47957e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96144 | 0.96144 | 0.96144 | 0.0 | 89.22 Neigh | 0.015676 | 0.015676 | 0.015676 | 0.0 | 1.45 Comm | 0.024792 | 0.024792 | 0.024792 | 0.0 | 2.30 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.06 Other | | 0.07487 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 1255518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255518 -380.34727 -380.34727 3.8498979 -91.749661 -25.337431 128.63678 -380.34727 0 1255600 -380.34734 -380.34734 0.58559371 -7.9338956 5.3224042 4.3682725 -380.34734 0 1255700 -380.34734 -380.34734 -0.25838011 -0.20431154 -0.59583711 0.025008313 -380.34734 0 1255800 -380.34734 -380.34734 -0.39333951 -0.71823581 -0.07420344 -0.38757927 -380.34734 0 1255900 -380.34734 -380.34734 -0.0017986399 -0.012161007 -0.0069677572 0.013732844 -380.34734 0 1256000 -380.34734 -380.34734 -2.4703364e-05 -1.4583134e-05 -1.6449594e-05 -4.3077364e-05 -380.34734 0 1256006 -380.34734 -380.34734 -3.7580366e-05 -0.00036478822 3.7808665e-05 0.00021423846 -380.34734 0 Loop time of 0.789591 on 1 procs for 488 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.347267264 -380.347338464 -380.347338464 Force two-norm initial, final = 0.141691 3.84928e-07 Force max component initial, final = 0.11237 3.18686e-07 Final line search alpha, max atom move = 1 3.18686e-07 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70179 | 0.70179 | 0.70179 | 0.0 | 88.88 Neigh | 0.016872 | 0.016872 | 0.016872 | 0.0 | 2.14 Comm | 0.018237 | 0.018237 | 0.018237 | 0.0 | 2.31 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.05 Other | | 0.05215 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1256006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256006 -380.2896 -380.2896 2.5509581 -193.66182 29.790572 171.52412 -380.2896 0 1256100 -380.28971 -380.28971 2.7329279 9.2783905 2.0276689 -3.1072756 -380.28971 0 1256200 -380.28972 -380.28972 -2.0762171 -2.7581097 -3.6998601 0.2293186 -380.28972 0 1256300 -380.28972 -380.28972 1.6277482 1.7058101 1.8991862 1.2782484 -380.28972 0 1256400 -380.28972 -380.28972 -0.019092151 -0.029160231 -0.016248835 -0.011867385 -380.28972 0 1256500 -380.28972 -380.28972 -0.00077544188 -0.001473445 -0.00077785319 -7.5027492e-05 -380.28972 0 1256600 -380.28972 -380.28972 -2.0565671e-05 -1.5572195e-05 2.5267992e-05 -7.1392811e-05 -380.28972 0 1256700 -380.28972 -380.28972 -2.0557777e-07 6.7268251e-07 -1.69943e-06 4.1001415e-07 -380.28972 0 1256797 -380.28972 -380.28972 6.090076e-09 3.6693543e-08 -3.5594487e-09 -1.4863866e-08 -380.28972 0 Loop time of 1.31819 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 = -380.28959934 -380.289718411 -380.289718411 Force two-norm initial, final = 0.229423 3.75195e-11 Force max component initial, final = 0.169175 3.2059e-11 Final line search alpha, max atom move = 1 3.2059e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1748 | 1.1748 | 1.1748 | 0.0 | 89.13 Neigh | 0.024135 | 0.024135 | 0.024135 | 0.0 | 1.83 Comm | 0.029923 | 0.029923 | 0.029923 | 0.0 | 2.27 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.06 Other | | 0.08838 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1256797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256797 -380.21421 -380.21421 16.058944 -262.1096 73.318833 236.9676 -380.21421 0 1256800 -380.21425 -380.21425 -20.323779 4.3459415 -86.494519 21.177239 -380.21425 0 1256900 -380.21445 -380.21445 8.6515297 10.065746 1.9871316 13.901712 -380.21445 0 1257000 -380.21445 -380.21445 -0.070936404 -0.061890984 0.71362858 -0.86454681 -380.21445 0 1257100 -380.21445 -380.21445 -0.014766589 -0.12217563 -0.061399044 0.1392749 -380.21445 0 1257200 -380.21445 -380.21445 0.0020434986 -0.024032621 0.013871778 0.016291339 -380.21445 0 1257300 -380.21445 -380.21445 4.6900391e-05 7.2452209e-05 5.7462463e-05 1.0786502e-05 -380.21445 0 1257327 -380.21445 -380.21445 -1.8410293e-06 5.0019092e-06 -7.8266769e-06 -2.6983202e-06 -380.21445 0 Loop time of 0.891024 on 1 procs for 530 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.214209918 -380.214450751 -380.214450751 Force two-norm initial, final = 0.31863 9.49225e-09 Force max component initial, final = 0.22897 6.83663e-09 Final line search alpha, max atom move = 1 6.83663e-09 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78929 | 0.78929 | 0.78929 | 0.0 | 88.58 Neigh | 0.022512 | 0.022512 | 0.022512 | 0.0 | 2.53 Comm | 0.020185 | 0.020185 | 0.020185 | 0.0 | 2.27 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.05 Other | | 0.05842 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 1257327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257327 -380.12176 -380.12176 25.763244 -339.85503 89.792524 327.35224 -380.12176 0 1257400 -380.12229 -380.12229 0.37144397 3.6219648 9.9118188 -12.419452 -380.12229 0 1257500 -380.1223 -380.1223 0.31279042 1.764289 2.6162762 -3.442194 -380.1223 0 1257600 -380.1223 -380.1223 0.11579786 0.1090175 0.071145459 0.16723063 -380.1223 0 1257700 -380.1223 -380.1223 -0.10219797 -0.041624489 -0.14729231 -0.11767713 -380.1223 0 1257800 -380.1223 -380.1223 -0.00029002597 -0.00026609675 -0.00032774609 -0.00027623507 -380.1223 0 1257879 -380.1223 -380.1223 5.1644837e-06 5.9074722e-06 7.8764718e-06 1.709507e-06 -380.1223 0 Loop time of 0.928658 on 1 procs for 552 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.121763031 -380.122298209 -380.122298209 Force two-norm initial, final = 0.426305 9.6958e-09 Force max component initial, final = 0.296893 6.88016e-09 Final line search alpha, max atom move = 1 6.88016e-09 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79958 | 0.79958 | 0.79958 | 0.0 | 86.10 Neigh | 0.048077 | 0.048077 | 0.048077 | 0.0 | 5.18 Comm | 0.022053 | 0.022053 | 0.022053 | 0.0 | 2.37 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.05 Other | | 0.05835 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1257879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257879 -380.18674 -380.18674 -5.0152155 -6.2236824 282.04666 -290.86863 -380.18674 0 1257900 -380.18708 -380.18708 4.1965477 -11.990799 40.387006 -15.806564 -380.18708 0 1258000 -380.18713 -380.18713 0.97745389 0.24592997 -3.5314315 6.2178632 -380.18713 0 1258100 -380.18713 -380.18713 3.1844938 2.5675901 3.503708 3.4821833 -380.18713 0 1258200 -380.18713 -380.18713 0.40685702 0.25245812 1.6839995 -0.71588653 -380.18713 0 1258300 -380.18713 -380.18713 0.055185035 0.011049404 0.32622574 -0.17172004 -380.18713 0 1258400 -380.18713 -380.18713 -0.042391569 -0.058689181 -0.045361574 -0.023123953 -380.18713 0 1258500 -380.18713 -380.18713 0.0010334164 -0.0018674397 -0.00019063806 0.005158327 -380.18713 0 1258600 -380.18713 -380.18713 0.0002198569 0.00016927581 0.00030010256 0.00019019233 -380.18713 0 1258700 -380.18713 -380.18713 -1.1597331e-08 9.6625929e-07 -8.9089683e-07 -1.1015445e-07 -380.18713 0 1258800 -380.18713 -380.18713 -1.5094583e-08 -8.6048084e-08 9.1504308e-09 3.1613904e-08 -380.18713 0 1258893 -380.18713 -380.18713 -1.8886452e-09 -4.1348773e-09 -1.2026748e-09 -3.2838363e-10 -380.18713 0 Loop time of 1.70474 on 1 procs for 1014 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.186737836 -380.187134906 -380.187134906 Force two-norm initial, final = 0.359906 4.95715e-12 Force max component initial, final = 0.254106 3.61232e-12 Final line search alpha, max atom move = 1 3.61232e-12 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5212 | 1.5212 | 1.5212 | 0.0 | 89.23 Neigh | 0.032169 | 0.032169 | 0.032169 | 0.0 | 1.89 Comm | 0.038033 | 0.038033 | 0.038033 | 0.0 | 2.23 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.01 Modify | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 0.06 Other | | 0.1121 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 1258893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258893 -380.08964 -380.08964 19.665552 -427.37282 102.67381 383.69567 -380.08964 0 1258900 -380.09022 -380.09022 36.720126 53.913489 22.47517 33.77172 -380.09022 0 1259000 -380.0904 -380.0904 5.6484842 6.5323879 1.8437072 8.5693574 -380.0904 0 1259100 -380.0904 -380.0904 0.067258555 -0.48666293 0.03846349 0.6499751 -380.0904 0 1259200 -380.0904 -380.0904 0.3043354 0.70161869 0.77976154 -0.56837403 -380.0904 0 1259300 -380.0904 -380.0904 0.0013761567 -0.0075107503 0.023158699 -0.011519478 -380.0904 0 1259400 -380.0904 -380.0904 -0.00048103278 -0.00062314958 -0.0037183346 0.0028983858 -380.0904 0 1259500 -380.0904 -380.0904 1.9427485e-07 1.3976459e-06 1.4432954e-06 -2.2581168e-06 -380.0904 0 1259600 -380.0904 -380.0904 -6.2331333e-09 -4.9818145e-08 5.509396e-08 -2.3975215e-08 -380.0904 0 1259700 -380.0904 -380.0904 2.9915395e-09 5.9447047e-09 1.0798597e-09 1.9500541e-09 -380.0904 0 1259701 -380.0904 -380.0904 -1.5810212e-09 -7.0695822e-09 5.4902296e-10 1.7774957e-09 -380.0904 0 Loop time of 1.30108 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 = -380.089644994 -380.090397767 -380.090397767 Force two-norm initial, final = 0.517446 8.26744e-12 Force max component initial, final = 0.373354 6.17806e-12 Final line search alpha, max atom move = 1 6.17806e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1584 | 1.1584 | 1.1584 | 0.0 | 89.04 Neigh | 0.02962 | 0.02962 | 0.02962 | 0.0 | 2.28 Comm | 0.029088 | 0.029088 | 0.029088 | 0.0 | 2.24 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.02 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.06 Other | | 0.08299 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 45 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 : 1259701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259701 -379.98304 -379.98304 7.4646242 -449.77893 43.201326 428.97148 -379.98304 0 1259800 -379.98414 -379.98414 -0.77225422 -1.6690655 -1.3696073 0.72191016 -379.98414 0 1259900 -379.98414 -379.98414 -0.22208478 -0.054360582 -0.21450521 -0.39738855 -379.98414 0 1260000 -379.98414 -379.98414 0.0066854718 0.027989977 0.011834658 -0.01976822 -379.98414 0 1260100 -379.98414 -379.98414 -0.00014892597 -0.0054192863 0.011194581 -0.0062220721 -379.98414 0 1260127 -379.98414 -379.98414 -4.0838686e-05 -0.00038026238 0.00027581957 -1.8073246e-05 -379.98414 0 Loop time of 0.724613 on 1 procs for 426 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.983036037 -379.984144371 -379.984144371 Force two-norm initial, final = 0.555819 4.12456e-07 Force max component initial, final = 0.392938 3.32314e-07 Final line search alpha, max atom move = 1 3.32314e-07 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6365 | 0.6365 | 0.6365 | 0.0 | 87.84 Neigh | 0.023863 | 0.023863 | 0.023863 | 0.0 | 3.29 Comm | 0.016906 | 0.016906 | 0.016906 | 0.0 | 2.33 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.06 Other | | 0.04684 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 1260127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260127 -379.87701 -379.87701 39.052303 -330.92908 3.274931 444.81106 -379.87701 0 1260200 -379.87832 -379.87832 -8.0870472 -6.5706565 -5.2012641 -12.489221 -379.87832 0 1260300 -379.87833 -379.87833 -1.3394827 -1.0405189 -1.7812855 -1.1966438 -379.87833 0 1260400 -379.87833 -379.87833 -0.2028274 -0.4716941 0.30922161 -0.44600971 -379.87833 0 1260500 -379.87833 -379.87833 0.0012762444 0.0023661216 0.0022018855 -0.00073927393 -379.87833 0 1260600 -379.87833 -379.87833 6.4725302e-05 7.9135209e-05 0.00012691968 -1.1878984e-05 -379.87833 0 1260700 -379.87833 -379.87833 1.8709052e-08 -1.5340775e-07 2.1758316e-07 -8.0482539e-09 -379.87833 0 1260766 -379.87833 -379.87833 -8.2826026e-09 -1.5616996e-08 2.5721228e-09 -1.1802935e-08 -379.87833 0 Loop time of 1.09954 on 1 procs for 639 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.877007324 -379.878328736 -379.878328736 Force two-norm initial, final = 0.500151 1.75278e-11 Force max component initial, final = 0.388609 1.36474e-11 Final line search alpha, max atom move = 1 1.36474e-11 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9647 | 0.9647 | 0.9647 | 0.0 | 87.74 Neigh | 0.037723 | 0.037723 | 0.037723 | 0.0 | 3.43 Comm | 0.025332 | 0.025332 | 0.025332 | 0.0 | 2.30 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.06 Other | | 0.07098 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 1260766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260766 -379.782 -379.782 82.363844 -189.98463 1.3977086 435.67845 -379.782 0 1260800 -379.78327 -379.78327 11.992338 -1.9516916 14.741992 23.186712 -379.78327 0 1260900 -379.78331 -379.78331 0.16161283 -0.21509819 0.050108925 0.64982777 -379.78331 0 1261000 -379.78332 -379.78332 0.32778193 0.25495842 -0.11571317 0.84410053 -379.78332 0 1261100 -379.78332 -379.78332 0.015808768 -0.0039434813 0.040016964 0.01135282 -379.78332 0 1261200 -379.78332 -379.78332 9.5850906e-05 0.00018676416 -8.4219383e-05 0.00018500794 -379.78332 0 1261300 -379.78332 -379.78332 1.6472504e-05 3.3319901e-05 1.5933022e-06 1.4504307e-05 -379.78332 0 1261328 -379.78332 -379.78332 8.1745627e-08 3.4608177e-07 -2.4633724e-07 1.4549235e-07 -379.78332 0 Loop time of 0.971349 on 1 procs for 562 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.781997256 -379.783315142 -379.783315142 Force two-norm initial, final = 0.433057 6.38741e-10 Force max component initial, final = 0.380657 3.02441e-10 Final line search alpha, max atom move = 1 3.02441e-10 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84696 | 0.84696 | 0.84696 | 0.0 | 87.19 Neigh | 0.038281 | 0.038281 | 0.038281 | 0.0 | 3.94 Comm | 0.022528 | 0.022528 | 0.022528 | 0.0 | 2.32 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.06 Other | | 0.0629 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35943 ave 35943 max 35943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35943 Ave neighs/atom = 309.853 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261328 -379.70485 -379.70485 60.751346 -201.89213 14.092326 370.05384 -379.70485 0 1261400 -379.70576 -379.70576 6.9938796 1.2962255 7.5685993 12.116814 -379.70576 0 1261500 -379.70577 -379.70577 3.5625168 1.017642 3.5763224 6.0935861 -379.70577 0 1261600 -379.70577 -379.70577 -1.4194317 -2.3195731 -0.82887301 -1.1098492 -379.70577 0 1261700 -379.70577 -379.70577 -0.014931626 -0.0029366853 -0.030076175 -0.011782017 -379.70577 0 1261800 -379.70577 -379.70577 -1.0906017e-05 2.4083145e-05 2.4517576e-05 -8.1318771e-05 -379.70577 0 1261900 -379.70577 -379.70577 -3.8926945e-07 -6.9464648e-07 -6.0221277e-07 1.290509e-07 -379.70577 0 1261974 -379.70577 -379.70577 -9.1689031e-09 -5.2263437e-09 -1.8699807e-08 -3.5805585e-09 -379.70577 0 Loop time of 1.05527 on 1 procs for 646 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.704850631 -379.705769656 -379.705769656 Force two-norm initial, final = 0.381598 1.8299e-11 Force max component initial, final = 0.323359 1.63416e-11 Final line search alpha, max atom move = 1 1.63416e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9366 | 0.9366 | 0.9366 | 0.0 | 88.75 Neigh | 0.026874 | 0.026874 | 0.026874 | 0.0 | 2.55 Comm | 0.023451 | 0.023451 | 0.023451 | 0.0 | 2.22 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.01 Modify | 0.00057888 | 0.00057888 | 0.00057888 | 0.0 | 0.05 Other | | 0.06764 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 41 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 : 1261974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261974 -379.64678 -379.64678 -8.4812013 -317.6234 23.518963 268.66084 -379.64678 0 1262000 -379.64717 -379.64717 -18.763992 -8.7946495 -16.125719 -31.371606 -379.64717 0 1262100 -379.6472 -379.6472 0.012257859 -0.76579331 1.3460432 -0.54347629 -379.6472 0 1262200 -379.6472 -379.6472 0.12989092 -0.2317098 0.37807936 0.24330319 -379.6472 0 1262235 -379.6472 -379.6472 -0.0055343913 -0.12408021 0.016648041 0.090828999 -379.6472 0 Loop time of 0.428372 on 1 procs for 261 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.646775605 -379.647203972 -379.647203972 Force two-norm initial, final = 0.369256 0.00013691 Force max component initial, final = 0.277572 0.000108458 Final line search alpha, max atom move = 1 0.000108458 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36906 | 0.36906 | 0.36906 | 0.0 | 86.15 Neigh | 0.023153 | 0.023153 | 0.023153 | 0.0 | 5.40 Comm | 0.0099473 | 0.0099473 | 0.0099473 | 0.0 | 2.32 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.05 Other | | 0.02593 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 1262235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262235 -379.609 -379.609 -0.40519236 -238.90889 26.613683 211.07963 -379.609 0 1262300 -379.60919 -379.60919 -2.0228886 4.1572572 -0.059173102 -10.16675 -379.60919 0 1262400 -379.60919 -379.60919 0.43135456 0.3628281 1.4482398 -0.51700416 -379.60919 0 1262500 -379.60919 -379.60919 0.97192592 1.6428388 0.82216901 0.45076996 -379.60919 0 1262600 -379.60919 -379.60919 0.067793121 0.080526072 0.051444581 0.071408709 -379.60919 0 1262700 -379.60919 -379.60919 0.0034796385 0.0024462198 0.0048449133 0.0031477824 -379.60919 0 1262730 -379.60919 -379.60919 4.3043683e-05 0.00026865717 4.2682185e-06 -0.00014379434 -379.60919 0 Loop time of 0.811278 on 1 procs for 495 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.608995612 -379.609193629 -379.609193629 Force two-norm initial, final = 0.281854 5.36832e-07 Force max component initial, final = 0.208791 2.3483e-07 Final line search alpha, max atom move = 1 2.3483e-07 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7281 | 0.7281 | 0.7281 | 0.0 | 89.75 Neigh | 0.012788 | 0.012788 | 0.012788 | 0.0 | 1.58 Comm | 0.017726 | 0.017726 | 0.017726 | 0.0 | 2.18 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.06 Other | | 0.05211 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5782 ave 5782 max 5782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 1262730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262730 -379.59457 -379.59457 46.277256 -49.505472 19.467232 168.87001 -379.59457 0 1262800 -379.59464 -379.59464 2.5089369 -0.11233047 -0.1500688 7.78921 -379.59464 0 1262900 -379.59464 -379.59464 -0.17655905 -0.33267844 -0.10660557 -0.09039314 -379.59464 0 1263000 -379.59464 -379.59464 -0.033267729 -0.048451679 -0.018068206 -0.033283301 -379.59464 0 1263100 -379.59464 -379.59464 -0.001243219 0.016787031 -0.020304935 -0.00021175362 -379.59464 0 1263200 -379.59464 -379.59464 7.1026797e-07 5.1384897e-05 -3.9745278e-05 -9.5088156e-06 -379.59464 0 1263300 -379.59464 -379.59464 -2.1438371e-06 -2.6279096e-06 -2.1577547e-06 -1.6458469e-06 -379.59464 0 1263311 -379.59464 -379.59464 -1.8936905e-08 1.0959694e-07 2.1922106e-07 -3.8562872e-07 -379.59464 0 Loop time of 0.966545 on 1 procs for 581 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.59456527 -379.594644322 -379.594644322 Force two-norm initial, final = 0.155845 4.13966e-10 Force max component initial, final = 0.147587 3.37014e-10 Final line search alpha, max atom move = 1 3.37014e-10 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87274 | 0.87274 | 0.87274 | 0.0 | 90.29 Neigh | 0.0092506 | 0.0092506 | 0.0092506 | 0.0 | 0.96 Comm | 0.020935 | 0.020935 | 0.020935 | 0.0 | 2.17 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.06 Other | | 0.06295 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5790 ave 5790 max 5790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 1263311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263311 -379.60502 -379.60502 87.291991 144.40973 10.821875 106.64437 -379.60502 0 1263400 -379.60505 -379.60505 -0.91519778 1.0803911 0.3084899 -4.1344743 -379.60505 0 1263500 -379.60505 -379.60505 0.87805166 0.9351397 1.2478772 0.45113809 -379.60505 0 1263600 -379.60505 -379.60505 -0.16059266 -0.33355284 0.57337594 -0.72160107 -379.60505 0 1263700 -379.60506 -379.60506 0.0057898061 0.0033388584 0.0027015747 0.011328985 -379.60506 0 1263800 -379.60506 -379.60506 -0.00018450596 -0.0045650501 0.0016429611 0.0023685711 -379.60506 0 1263900 -379.60506 -379.60506 -5.0710311e-08 2.2108935e-06 7.4341942e-07 -3.1064438e-06 -379.60506 0 1264000 -379.60506 -379.60506 7.685599e-08 -5.8557083e-08 -6.738858e-07 9.6301085e-07 -379.60506 0 1264100 -379.60506 -379.60506 -9.543595e-09 -3.1810303e-09 -5.6793443e-08 3.1343689e-08 -379.60506 0 1264200 -379.60506 -379.60506 2.2812171e-09 2.8264245e-09 -9.0071685e-09 1.3024395e-08 -379.60506 0 1264215 -379.60506 -379.60506 2.0464635e-10 -3.567292e-10 8.780391e-10 9.2629141e-11 -379.60506 0 Loop time of 1.49735 on 1 procs for 904 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.605024186 -379.605055017 -379.605055017 Force two-norm initial, final = 0.158032 2.10053e-12 Force max component initial, final = 0.126216 7.675e-13 Final line search alpha, max atom move = 1 7.675e-13 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3587 | 1.3587 | 1.3587 | 0.0 | 90.74 Neigh | 0.0075996 | 0.0075996 | 0.0075996 | 0.0 | 0.51 Comm | 0.031879 | 0.031879 | 0.031879 | 0.0 | 2.13 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.06 Other | | 0.09811 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 1264215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264215 -379.63978 -379.63978 86.591023 256.81241 10.629143 -7.66848 -379.63978 0 1264300 -379.6399 -379.6399 -0.29590123 -1.6173735 -1.5997974 2.3294673 -379.6399 0 1264400 -379.6399 -379.6399 0.11336873 0.54538467 -0.33896719 0.13368871 -379.6399 0 1264500 -379.6399 -379.6399 -0.088195465 -0.12665358 -0.21412605 0.076193233 -379.6399 0 1264600 -379.6399 -379.6399 -1.2139254 -0.81884665 -1.8940564 -0.92887329 -379.6399 0 1264700 -379.6399 -379.6399 0.0076643348 0.0061292146 0.0051500093 0.011713781 -379.6399 0 1264731 -379.6399 -379.6399 -0.0020792276 -0.0050170315 -0.0019378796 0.00071722841 -379.6399 0 Loop time of 0.853445 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 = -379.639777653 -379.63990019 -379.63990019 Force two-norm initial, final = 0.228031 6.67782e-06 Force max component initial, final = 0.224472 4.38478e-06 Final line search alpha, max atom move = 1 4.38478e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75441 | 0.75441 | 0.75441 | 0.0 | 88.40 Neigh | 0.025868 | 0.025868 | 0.025868 | 0.0 | 3.03 Comm | 0.019071 | 0.019071 | 0.019071 | 0.0 | 2.23 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.06 Other | | 0.05352 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 1264731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264731 -379.69812 -379.69812 -4.5571516 173.95744 13.337732 -200.96663 -379.69812 0 1264800 -379.69878 -379.69878 -1.6190977 4.7664198 -8.4096981 -1.2140147 -379.69878 0 1264900 -379.69879 -379.69879 0.12283601 1.5323623 3.4956844 -4.6595386 -379.69879 0 1265000 -379.69879 -379.69879 -1.9103991 -1.3419826 -2.4728687 -1.916346 -379.69879 0 1265100 -379.69879 -379.69879 -0.21029884 -0.81232905 0.12845125 0.052981288 -379.69879 0 1265200 -379.69879 -379.69879 0.72940054 0.82700878 0.70036458 0.66082825 -379.69879 0 1265236 -379.69879 -379.69879 0.034851158 0.032733614 0.0013285913 0.07049127 -379.69879 0 Loop time of 0.958642 on 1 procs for 505 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 = -379.698117394 -379.698786322 -379.698786322 Force two-norm initial, final = 0.245635 7.08678e-05 Force max component initial, final = 0.175663 6.16201e-05 Final line search alpha, max atom move = 1 6.16201e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85087 | 0.85087 | 0.85087 | 0.0 | 88.76 Neigh | 0.02181 | 0.02181 | 0.02181 | 0.0 | 2.28 Comm | 0.019535 | 0.019535 | 0.019535 | 0.0 | 2.04 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.06 Other | | 0.06579 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 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 : 1265236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265236 -379.78092 -379.78092 -95.780479 89.247084 13.417761 -390.00628 -379.78092 0 1265300 -379.78243 -379.78243 -9.7767785 10.989274 -9.5686299 -30.75098 -379.78243 0 1265400 -379.78249 -379.78249 -1.1780847 -3.4448483 0.34965508 -0.43906071 -379.78249 0 1265500 -379.78249 -379.78249 -2.2212271 -4.9809282 -1.5924165 -0.090336704 -379.78249 0 1265600 -379.78249 -379.78249 0.17142767 0.9812571 -0.21021219 -0.25676191 -379.78249 0 1265700 -379.78249 -379.78249 0.72691912 -0.14960757 0.27682038 2.0535446 -379.78249 0 1265800 -379.78249 -379.78249 0.093061954 0.0537407 0.044584887 0.18086027 -379.78249 0 1265900 -379.78249 -379.78249 0.050453629 0.019643204 0.098072686 0.033644997 -379.78249 0 1266000 -379.78249 -379.78249 6.3120283e-05 0.00017035368 0.00019091316 -0.00017190599 -379.78249 0 1266100 -379.78249 -379.78249 7.9300037e-09 -1.9232675e-06 1.2681259e-06 6.789316e-07 -379.78249 0 1266200 -379.78249 -379.78249 6.7337001e-09 2.4142757e-08 5.9164849e-09 -9.8581418e-09 -379.78249 0 1266227 -379.78249 -379.78249 -2.9362539e-09 -6.0575304e-09 -2.4952325e-09 -2.5599867e-10 -379.78249 0 Loop time of 1.82352 on 1 procs for 991 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.780921166 -379.782489686 -379.782489686 Force two-norm initial, final = 0.368846 7.33647e-12 Force max component initial, final = 0.340862 5.29281e-12 Final line search alpha, max atom move = 1 5.29281e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5726 | 1.5726 | 1.5726 | 0.0 | 86.24 Neigh | 0.079427 | 0.079427 | 0.079427 | 0.0 | 4.36 Comm | 0.046702 | 0.046702 | 0.046702 | 0.0 | 2.56 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.05 Other | | 0.1236 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 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 : 1266227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266227 -379.88483 -379.88483 -77.703218 226.23164 3.4773483 -462.81864 -379.88483 0 1266300 -379.88658 -379.88658 -33.510618 -69.359484 -15.406395 -15.765974 -379.88658 0 1266400 -379.88666 -379.88666 -0.47809351 0.99242932 -1.9980328 -0.42867702 -379.88666 0 1266500 -379.88666 -379.88666 0.96915415 0.92445146 0.43181937 1.5511916 -379.88666 0 1266600 -379.88666 -379.88666 -0.012826241 1.0348287 -0.6543996 -0.41890781 -379.88666 0 1266700 -379.88666 -379.88666 -0.044467301 -0.049762091 -0.025161273 -0.058478539 -379.88666 0 1266800 -379.88666 -379.88666 1.4275002e-05 3.4924558e-05 6.97658e-05 -6.1865352e-05 -379.88666 0 1266900 -379.88666 -379.88666 1.2009734e-06 5.1181455e-06 5.7883992e-07 -2.0940652e-06 -379.88666 0 1267000 -379.88666 -379.88666 1.5147621e-07 -2.9542095e-07 5.0163961e-07 2.4820995e-07 -379.88666 0 1267100 -379.88666 -379.88666 5.2169744e-09 8.1696934e-09 8.5333488e-09 -1.0521189e-09 -379.88666 0 1267124 -379.88666 -379.88666 4.3572901e-10 -7.426551e-10 1.7429321e-09 3.0691008e-10 -379.88666 0 Loop time of 1.52303 on 1 procs for 897 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.884832258 -379.886661963 -379.886661963 Force two-norm initial, final = 0.468206 2.19578e-12 Force max component initial, final = 0.404407 1.52269e-12 Final line search alpha, max atom move = 1 1.52269e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3305 | 1.3305 | 1.3305 | 0.0 | 87.36 Neigh | 0.064109 | 0.064109 | 0.064109 | 0.0 | 4.21 Comm | 0.034353 | 0.034353 | 0.034353 | 0.0 | 2.26 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.05 Other | | 0.09305 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 1267124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267124 -379.99909 -379.99909 -13.523729 422.89841 -29.885915 -433.58368 -379.99909 0 1267200 -380.00052 -380.00052 4.9699187 13.243625 13.992886 -12.326755 -380.00052 0 1267300 -380.00054 -380.00054 -3.2003719 -3.3865473 -2.0993848 -4.1151836 -380.00054 0 1267400 -380.00054 -380.00054 -0.20024084 0.31864542 -1.1948421 0.27547414 -380.00054 0 1267500 -380.00054 -380.00054 -0.02835888 0.37590682 0.18202562 -0.64300908 -380.00054 0 1267600 -380.00054 -380.00054 -8.6143599e-06 1.0833225e-05 2.1571791e-05 -5.8248096e-05 -380.00054 0 1267700 -380.00054 -380.00054 5.3959901e-07 5.9443824e-06 -4.4176197e-06 9.2034371e-08 -380.00054 0 1267708 -380.00054 -380.00054 7.8010405e-07 8.3761248e-07 5.0095392e-07 1.0017457e-06 -380.00054 0 Loop time of 0.97974 on 1 procs for 584 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.999093189 -380.000543216 -380.000543216 Force two-norm initial, final = 0.542923 2.59229e-09 Force max component initial, final = 0.378788 8.75325e-10 Final line search alpha, max atom move = 1 8.75325e-10 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84847 | 0.84847 | 0.84847 | 0.0 | 86.60 Neigh | 0.04948 | 0.04948 | 0.04948 | 0.0 | 5.05 Comm | 0.022392 | 0.022392 | 0.022392 | 0.0 | 2.29 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.05 Other | | 0.05878 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 1267708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267708 -380.11057 -380.11057 30.102684 502.38769 -73.784902 -338.29473 -380.11057 0 1267800 -380.11142 -380.11142 1.7984749 9.8340065 11.891837 -16.330419 -380.11142 0 1267900 -380.11143 -380.11143 -0.068310822 2.0911187 1.7826632 -4.0787144 -380.11143 0 1268000 -380.11143 -380.11143 1.2281145 0.44015185 -0.25197825 3.4961698 -380.11143 0 1268100 -380.11143 -380.11143 -2.8246603 -2.1590173 -3.399515 -2.9154488 -380.11143 0 1268200 -380.11143 -380.11143 -0.023335576 -0.023036695 -0.01677681 -0.030193223 -380.11143 0 1268230 -380.11143 -380.11143 0.068565949 0.070997647 0.065800298 0.068899901 -380.11143 0 Loop time of 0.930848 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 = -380.110574833 -380.11143401 -380.11143401 Force two-norm initial, final = 0.541091 0.0001039 Force max component initial, final = 0.438853 6.19951e-05 Final line search alpha, max atom move = 1 6.19951e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77338 | 0.77338 | 0.77338 | 0.0 | 83.08 Neigh | 0.079827 | 0.079827 | 0.079827 | 0.0 | 8.58 Comm | 0.022688 | 0.022688 | 0.022688 | 0.0 | 2.44 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.05 Other | | 0.05437 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 Neighbor list builds = 128 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 : 1268230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268230 -380.20937 -380.20937 38.421225 431.08329 -107.93647 -207.88315 -380.20937 0 1268300 -380.20971 -380.20971 2.7999351 -5.2909523 18.03128 -4.3405228 -380.20971 0 1268400 -380.20971 -380.20971 -1.7642601 -2.2438463 -1.2454451 -1.8034889 -380.20971 0 1268500 -380.20971 -380.20971 -1.3176773 -0.42137356 -2.3177472 -1.2139111 -380.20971 0 1268600 -380.20971 -380.20971 -0.22349711 -0.24766172 -0.3657931 -0.057036522 -380.20971 0 1268700 -380.20971 -380.20971 0.37311759 0.44335434 0.25079542 0.42520301 -380.20971 0 1268800 -380.20971 -380.20971 -7.9240774e-06 0.00027042953 0.0010210073 -0.001315209 -380.20971 0 1268900 -380.20971 -380.20971 2.9548027e-05 8.9724945e-05 0.00013943723 -0.0001405181 -380.20971 0 1269000 -380.20971 -380.20971 8.6270546e-07 8.6332499e-07 1.1441746e-06 5.8061678e-07 -380.20971 0 1269075 -380.20971 -380.20971 3.0023897e-09 7.3845943e-09 4.9216493e-09 -3.2990744e-09 -380.20971 0 Loop time of 1.41674 on 1 procs for 845 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.20936618 -380.209714567 -380.209714567 Force two-norm initial, final = 0.432467 1.1411e-11 Force max component initial, final = 0.376556 6.44857e-12 Final line search alpha, max atom move = 1 6.44857e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2761 | 1.2761 | 1.2761 | 0.0 | 90.08 Neigh | 0.019716 | 0.019716 | 0.019716 | 0.0 | 1.39 Comm | 0.030285 | 0.030285 | 0.030285 | 0.0 | 2.14 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.06 Other | | 0.08962 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 1269075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269075 -380.28994 -380.28994 49.745212 361.95393 -97.265516 -115.45277 -380.28994 0 1269100 -380.29006 -380.29006 -7.4010894 4.1509728 -18.135858 -8.2183836 -380.29006 0 1269200 -380.29006 -380.29006 -0.15875925 -0.80879617 -0.12723491 0.45975334 -380.29006 0 1269300 -380.29006 -380.29006 -0.011926422 -0.0036425519 -0.014051242 -0.018085473 -380.29006 0 1269400 -380.29006 -380.29006 0.0004947559 0.0028812974 0.002091317 -0.0034883466 -380.29006 0 1269500 -380.29006 -380.29006 -1.181153e-08 2.5574158e-07 -2.4248805e-07 -4.8688117e-08 -380.29006 0 1269555 -380.29006 -380.29006 1.7435614e-07 -7.6298802e-09 -3.8183644e-08 5.6888194e-07 -380.29006 0 Loop time of 0.815062 on 1 procs for 480 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.289944769 -380.290063809 -380.290063809 Force two-norm initial, final = 0.343696 5.00612e-10 Force max component initial, final = 0.316172 4.96983e-10 Final line search alpha, max atom move = 1 4.96983e-10 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72991 | 0.72991 | 0.72991 | 0.0 | 89.55 Neigh | 0.014779 | 0.014779 | 0.014779 | 0.0 | 1.81 Comm | 0.01818 | 0.01818 | 0.01818 | 0.0 | 2.23 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.05 Other | | 0.05164 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1269555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269555 -380.3509 -380.3509 39.848095 286.71304 -56.405148 -110.7636 -380.3509 0 1269600 -380.35097 -380.35097 4.0192076 1.9684937 -0.70023723 10.789366 -380.35097 0 1269700 -380.35097 -380.35097 4.9038692 5.1349179 5.5445844 4.0321052 -380.35097 0 1269800 -380.35097 -380.35097 -0.5203939 -0.30593745 -0.76058436 -0.49465989 -380.35097 0 1269900 -380.35097 -380.35097 -0.0060265263 -0.0089203451 -0.0032044522 -0.0059547817 -380.35097 0 1270000 -380.35097 -380.35097 -1.6692122e-07 -3.5207665e-06 2.726792e-07 2.7473236e-06 -380.35097 0 1270100 -380.35097 -380.35097 8.0885981e-11 -1.0163695e-09 -3.7740838e-09 5.0331112e-09 -380.35097 0 1270191 -380.35097 -380.35097 4.6861413e-09 3.114803e-09 4.7266542e-09 6.2169666e-09 -380.35097 0 Loop time of 1.11499 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 = -380.350901815 -380.350974753 -380.350974753 Force two-norm initial, final = 0.273466 8.20063e-12 Force max component initial, final = 0.250453 5.43129e-12 Final line search alpha, max atom move = 1 5.43129e-12 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0037 | 1.0037 | 1.0037 | 0.0 | 90.02 Neigh | 0.014356 | 0.014356 | 0.014356 | 0.0 | 1.29 Comm | 0.023906 | 0.023906 | 0.023906 | 0.0 | 2.14 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.06 Other | | 0.07226 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1270191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270191 -380.393 -380.393 12.890929 179.16244 -4.9036451 -135.58601 -380.393 0 1270200 -380.39304 -380.39304 18.111456 37.316133 20.586425 -3.5681906 -380.39304 0 1270300 -380.39307 -380.39307 -2.6825672 -1.4083602 -2.3764359 -4.2629056 -380.39307 0 1270400 -380.39307 -380.39307 0.0091073949 -0.022560202 0.029558501 0.020323886 -380.39307 0 1270500 -380.39307 -380.39307 0.00082807737 -0.00036347978 0.0048319748 -0.0019842629 -380.39307 0 1270600 -380.39307 -380.39307 6.2631764e-05 -1.1036704e-05 4.7553397e-05 0.0001513786 -380.39307 0 1270700 -380.39307 -380.39307 -1.6744691e-08 -1.7886044e-07 -1.4410595e-07 2.7273232e-07 -380.39307 0 1270800 -380.39307 -380.39307 1.1786498e-08 2.7682758e-08 5.8077548e-09 1.8689808e-09 -380.39307 0 1270813 -380.39307 -380.39307 -3.3105129e-09 -5.3707435e-09 3.7513017e-10 -4.9359252e-09 -380.39307 0 Loop time of 1.12328 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 = -380.39299883 -380.393067934 -380.393067934 Force two-norm initial, final = 0.197015 6.72649e-12 Force max component initial, final = 0.156507 4.69094e-12 Final line search alpha, max atom move = 1 4.69094e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0028 | 1.0028 | 1.0028 | 0.0 | 89.28 Neigh | 0.021152 | 0.021152 | 0.021152 | 0.0 | 1.88 Comm | 0.024758 | 0.024758 | 0.024758 | 0.0 | 2.20 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.06 Other | | 0.07377 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 1270813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270813 -380.41684 -380.41684 -6.1696004 54.507902 51.266143 -124.28285 -380.41684 0 1270900 -380.41689 -380.41689 1.1236171 2.0391231 0.93687863 0.39484964 -380.41689 0 1271000 -380.41689 -380.41689 0.49237525 0.47200503 0.88760885 0.11751186 -380.41689 0 1271100 -380.41689 -380.41689 0.0069005957 0.0052545795 0.0082839797 0.0071632281 -380.41689 0 1271200 -380.41689 -380.41689 0.0039479273 0.0085224416 0.0035074759 -0.0001861356 -380.41689 0 1271300 -380.41689 -380.41689 4.381756e-08 -2.4619008e-07 4.1395074e-07 -3.630798e-08 -380.41689 0 1271400 -380.41689 -380.41689 2.6356617e-08 2.8487573e-08 7.5679859e-09 4.3014292e-08 -380.41689 0 1271500 -380.41689 -380.41689 2.847083e-08 3.189047e-08 3.217028e-08 2.1351739e-08 -380.41689 0 1271593 -380.41689 -380.41689 -1.4478305e-09 6.6244331e-10 -2.809062e-09 -2.1968728e-09 -380.41689 0 Loop time of 1.28929 on 1 procs for 780 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.416838245 -380.416892705 -380.416892705 Force two-norm initial, final = 0.127745 6.65595e-12 Force max component initial, final = 0.108566 2.45372e-12 Final line search alpha, max atom move = 1 2.45372e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1678 | 1.1678 | 1.1678 | 0.0 | 90.58 Neigh | 0.011602 | 0.011602 | 0.011602 | 0.0 | 0.90 Comm | 0.027433 | 0.027433 | 0.027433 | 0.0 | 2.13 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.05 Other | | 0.0816 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 1271593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271593 -380.42221 -380.42221 -7.515725 -61.507639 111.10979 -72.149325 -380.42221 0 1271600 -380.42222 -380.42222 6.5068743 13.454135 29.117072 -23.050584 -380.42222 0 1271700 -380.42223 -380.42223 4.2602526 5.447877 2.9636118 4.3692692 -380.42223 0 1271800 -380.42224 -380.42224 0.33664885 0.33527438 0.46093171 0.21374045 -380.42224 0 1271900 -380.42224 -380.42224 0.070781423 0.35233161 -0.29816083 0.15817349 -380.42224 0 1272000 -380.42224 -380.42224 0.0012299079 0.0013745138 0.0011911603 0.0011240496 -380.42224 0 1272100 -380.42224 -380.42224 2.2090692e-08 1.5810135e-08 3.3610044e-08 1.6851897e-08 -380.42224 0 1272200 -380.42224 -380.42224 -4.3670099e-10 1.0764225e-09 5.7537585e-10 -2.9619013e-09 -380.42224 0 1272223 -380.42224 -380.42224 7.5883834e-09 8.9289062e-09 1.5350693e-08 -1.5144494e-09 -380.42224 0 Loop time of 1.00912 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 = -380.42220749 -380.422235479 -380.422235479 Force two-norm initial, final = 0.128113 1.57412e-11 Force max component initial, final = 0.0970568 1.34079e-11 Final line search alpha, max atom move = 1 1.34079e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91737 | 0.91737 | 0.91737 | 0.0 | 90.91 Neigh | 0.0067139 | 0.0067139 | 0.0067139 | 0.0 | 0.67 Comm | 0.021357 | 0.021357 | 0.021357 | 0.0 | 2.12 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.06 Other | | 0.06295 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 1272223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272223 -380.40834 -380.40834 -0.27005185 -168.1881 165.51546 1.8624906 -380.40834 0 1272300 -380.40836 -380.40836 -2.2023458 -2.4699215 -2.2616258 -1.87549 -380.40836 0 1272400 -380.40836 -380.40836 0.19236987 0.12395569 0.61966993 -0.16651601 -380.40836 0 1272500 -380.40836 -380.40836 0.0071093269 0.030364902 -0.0035466836 -0.0054902379 -380.40836 0 1272600 -380.40836 -380.40836 0.0020564278 0.0032070943 0.00083827134 0.0021239176 -380.40836 0 1272626 -380.40836 -380.40836 -8.9596073e-06 2.9776397e-05 -5.4649126e-05 -2.006093e-06 -380.40836 0 Loop time of 0.663541 on 1 procs for 403 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.408338755 -380.408363876 -380.408363876 Force two-norm initial, final = 0.206233 1.4848e-07 Force max component initial, final = 0.146914 4.77301e-08 Final line search alpha, max atom move = 1 4.77301e-08 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60402 | 0.60402 | 0.60402 | 0.0 | 91.03 Neigh | 0.0030651 | 0.0030651 | 0.0030651 | 0.0 | 0.46 Comm | 0.013977 | 0.013977 | 0.013977 | 0.0 | 2.11 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.05 Other | | 0.04203 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1272626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272626 -380.37398 -380.37398 18.371243 -237.62835 203.38347 89.358606 -380.37398 0 1272700 -380.37404 -380.37404 1.4263857 2.055763 0.86584388 1.3575503 -380.37404 0 1272800 -380.37404 -380.37404 -0.113573 -0.73711383 -0.070026452 0.46642129 -380.37404 0 1272900 -380.37404 -380.37404 -0.33326452 -0.66273844 -0.12980855 -0.20724656 -380.37404 0 1273000 -380.37404 -380.37404 0.043593714 -0.28347951 0.31683551 0.097425142 -380.37404 0 1273100 -380.37404 -380.37404 -0.20384287 -0.15553689 -0.3291479 -0.12684381 -380.37404 0 1273200 -380.37404 -380.37404 0.029993987 0.023618057 0.0050074375 0.061356467 -380.37404 0 1273233 -380.37404 -380.37404 -0.034979789 -0.0078080351 -0.038662205 -0.058469127 -380.37404 0 Loop time of 1.01853 on 1 procs for 607 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.373984087 -380.374039463 -380.374039463 Force two-norm initial, final = 0.284333 7.23633e-05 Force max component initial, final = 0.20757 5.10715e-05 Final line search alpha, max atom move = 1 5.10715e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92359 | 0.92359 | 0.92359 | 0.0 | 90.68 Neigh | 0.0073864 | 0.0073864 | 0.0073864 | 0.0 | 0.73 Comm | 0.021439 | 0.021439 | 0.021439 | 0.0 | 2.10 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.06 Other | | 0.06536 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 1273233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273233 -380.31823 -380.31823 36.326809 -286.71507 210.78686 184.90864 -380.31823 0 1273300 -380.31836 -380.31836 0.72420965 0.20906345 -0.037107155 2.0006727 -380.31836 0 1273400 -380.31836 -380.31836 -0.43316853 -1.040499 -0.68553342 0.42652687 -380.31836 0 1273500 -380.31836 -380.31836 -0.13460712 -0.10744026 -0.26858665 -0.027794456 -380.31836 0 1273600 -380.31836 -380.31836 0.022661501 0.023281703 0.18562664 -0.14092384 -380.31836 0 1273683 -380.31836 -380.31836 -0.025915391 0.0033712302 -0.064227475 -0.016889927 -380.31836 0 Loop time of 0.767023 on 1 procs for 450 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.318226742 -380.318358627 -380.318358627 Force two-norm initial, final = 0.351164 5.93463e-05 Force max component initial, final = 0.250451 5.6096e-05 Final line search alpha, max atom move = 1 5.6096e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69453 | 0.69453 | 0.69453 | 0.0 | 90.55 Neigh | 0.0055029 | 0.0055029 | 0.0055029 | 0.0 | 0.72 Comm | 0.016517 | 0.016517 | 0.016517 | 0.0 | 2.15 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.06 Other | | 0.04992 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 1273683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273683 -380.24252 -380.24252 28.142195 -365.01454 163.12023 286.3209 -380.24252 0 1273700 -380.24278 -380.24278 26.356195 39.255041 20.381584 19.43196 -380.24278 0 1273800 -380.24282 -380.24282 -0.93993668 0.28147627 -2.2440759 -0.85721043 -380.24282 0 1273900 -380.24282 -380.24282 -2.0898364 -1.6479754 -3.1157027 -1.505831 -380.24282 0 1274000 -380.24282 -380.24282 0.40662849 -0.99314804 1.7085252 0.50450835 -380.24282 0 1274100 -380.24282 -380.24282 0.026147429 -0.30951726 0.12760932 0.26035023 -380.24282 0 1274200 -380.24282 -380.24282 -0.0027057913 -0.011596677 0.00243544 0.0010438626 -380.24282 0 1274300 -380.24282 -380.24282 7.920482e-05 8.9326381e-05 7.1924381e-05 7.6363696e-05 -380.24282 0 1274400 -380.24282 -380.24282 3.0169709e-08 3.1645899e-07 1.4784054e-07 -3.7379041e-07 -380.24282 0 1274419 -380.24282 -380.24282 -1.0965564e-07 2.4188513e-06 -2.6728585e-06 -7.4959709e-08 -380.24282 0 Loop time of 1.2238 on 1 procs for 736 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.242515575 -380.242824083 -380.242824083 Force two-norm initial, final = 0.432201 3.34151e-09 Force max component initial, final = 0.318855 2.33456e-09 Final line search alpha, max atom move = 1 2.33456e-09 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0965 | 1.0965 | 1.0965 | 0.0 | 89.60 Neigh | 0.022667 | 0.022667 | 0.022667 | 0.0 | 1.85 Comm | 0.026375 | 0.026375 | 0.026375 | 0.0 | 2.16 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.05 Other | | 0.07742 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 1274419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274419 -380.15192 -380.15192 -13.981378 -476.04052 59.409536 374.68685 -380.15192 0 1274500 -380.15253 -380.15253 18.614582 20.067743 37.169656 -1.3936547 -380.15253 0 1274600 -380.15253 -380.15253 -0.045821524 0.15986934 0.55650316 -0.85383707 -380.15253 0 1274700 -380.15253 -380.15253 0.11009017 0.50084236 0.059595502 -0.23016733 -380.15253 0 1274800 -380.15253 -380.15253 -0.023823669 -0.10401463 -0.19546502 0.22800864 -380.15253 0 1274900 -380.15253 -380.15253 6.4040202e-05 0.00043937731 4.1265834e-05 -0.00028852254 -380.15253 0 1275000 -380.15253 -380.15253 -5.5326447e-05 -0.00053613288 -0.00025968607 0.00062983962 -380.15253 0 1275100 -380.15253 -380.15253 4.8883104e-08 -5.8332562e-07 -5.5926547e-07 1.2892404e-06 -380.15253 0 1275145 -380.15253 -380.15253 -1.2166064e-07 5.5573713e-07 -3.3089374e-06 2.3882183e-06 -380.15253 0 Loop time of 1.22319 on 1 procs for 726 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.151921303 -380.152533429 -380.152533429 Force two-norm initial, final = 0.536988 3.60839e-09 Force max component initial, final = 0.415851 2.89026e-09 Final line search alpha, max atom move = 1 2.89026e-09 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.089 | 1.089 | 1.089 | 0.0 | 89.03 Neigh | 0.029029 | 0.029029 | 0.029029 | 0.0 | 2.37 Comm | 0.026605 | 0.026605 | 0.026605 | 0.0 | 2.18 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.06 Other | | 0.07769 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 Neighbor list builds = 42 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 : 1275145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275145 -380.05445 -380.05445 -6.5232713 -446.77449 -4.6562595 431.86094 -380.05445 0 1275200 -380.05536 -380.05536 0.13686848 19.700503 -10.628674 -8.6612232 -380.05536 0 1275300 -380.05538 -380.05538 0.55294425 0.29509057 -0.23709641 1.6008386 -380.05538 0 1275400 -380.05538 -380.05538 -0.064713418 -0.1143087 -0.089965045 0.010133497 -380.05538 0 1275500 -380.05538 -380.05538 -0.0058643439 -0.0056731729 -0.0058480662 -0.0060717926 -380.05538 0 1275502 -380.05538 -380.05538 -0.00010211133 -0.0030404106 0.0018928445 0.0008412321 -380.05538 0 Loop time of 0.723598 on 1 procs for 357 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 = -380.054449478 -380.055381771 -380.055381771 Force two-norm initial, final = 0.551882 4.44287e-06 Force max component initial, final = 0.390285 2.65674e-06 Final line search alpha, max atom move = 1 2.65674e-06 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59233 | 0.59233 | 0.59233 | 0.0 | 81.86 Neigh | 0.030549 | 0.030549 | 0.030549 | 0.0 | 4.22 Comm | 0.015064 | 0.015064 | 0.015064 | 0.0 | 2.08 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.05 Other | | 0.0852 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 Neighbor list builds = 45 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 : 1275502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275502 -379.96007 -379.96007 52.652521 -281.32434 -8.3038868 447.58579 -379.96007 0 1275600 -379.9612 -379.9612 -0.10707781 1.1250434 1.2623534 -2.7086302 -379.9612 0 1275700 -379.9612 -379.9612 1.1428501 1.0724322 0.68423169 1.6718863 -379.9612 0 1275800 -379.9612 -379.9612 -0.97809322 -0.79640383 -0.76538382 -1.372492 -379.9612 0 1275900 -379.9612 -379.9612 -0.0047343322 0.04903174 0.056526091 -0.11976083 -379.9612 0 1276000 -379.9612 -379.9612 0.00051217641 0.00041224425 0.00039222875 0.00073205622 -379.9612 0 1276100 -379.9612 -379.9612 6.7709284e-06 -5.6734229e-05 1.751471e-05 5.9532305e-05 -379.9612 0 1276200 -379.9612 -379.9612 -1.1898866e-06 -1.4084638e-06 -1.0697771e-06 -1.0914189e-06 -379.9612 0 1276300 -379.9612 -379.9612 4.9881789e-08 2.1174254e-08 9.9975395e-08 2.8495717e-08 -379.9612 0 1276367 -379.9612 -379.9612 4.8097939e-10 -4.8001399e-09 2.0984343e-09 4.1446439e-09 -379.9612 0 Loop time of 1.53671 on 1 procs for 865 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 = -379.960073315 -379.961200181 -379.961200181 Force two-norm initial, final = 0.47577 6.82101e-12 Force max component initial, final = 0.390998 4.1942e-12 Final line search alpha, max atom move = 1 4.1942e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3588 | 1.3588 | 1.3588 | 0.0 | 88.42 Neigh | 0.04478 | 0.04478 | 0.04478 | 0.0 | 2.91 Comm | 0.034024 | 0.034024 | 0.034024 | 0.0 | 2.21 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.05 Other | | 0.09808 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 1276367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276367 -379.8779 -379.8779 80.754552 -174.72487 9.7481445 407.24038 -379.8779 0 1276400 -379.87887 -379.87887 -3.6241998 -1.3781903 -3.2451926 -6.2492165 -379.87887 0 1276500 -379.8789 -379.8789 0.34139547 1.8793305 1.0814881 -1.9366322 -379.8789 0 1276600 -379.8789 -379.8789 -0.071685636 0.33906616 -0.59542559 0.041302524 -379.8789 0 1276700 -379.8789 -379.8789 -0.042581726 0.1907666 -0.12164973 -0.19686205 -379.8789 0 1276800 -379.8789 -379.8789 -0.00077816958 -0.0057488555 -0.025112223 0.028526569 -379.8789 0 1276900 -379.8789 -379.8789 -0.0007994172 -0.00090861874 -0.00072262397 -0.0007670089 -379.8789 0 1277000 -379.8789 -379.8789 -5.2503818e-06 9.6022784e-07 -4.0968512e-06 -1.2614522e-05 -379.8789 0 1277100 -379.8789 -379.8789 2.6786733e-08 2.1503102e-08 2.644891e-08 3.2408187e-08 -379.8789 0 1277167 -379.8789 -379.8789 -5.800673e-10 -6.3323841e-10 -6.24173e-10 -4.8279048e-10 -379.8789 0 Loop time of 1.56689 on 1 procs for 800 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.877895995 -379.878902985 -379.878902985 Force two-norm initial, final = 0.402102 1.79857e-12 Force max component initial, final = 0.355777 5.53314e-13 Final line search alpha, max atom move = 1 5.53314e-13 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3894 | 1.3894 | 1.3894 | 0.0 | 88.67 Neigh | 0.027836 | 0.027836 | 0.027836 | 0.0 | 1.78 Comm | 0.033082 | 0.033082 | 0.033082 | 0.0 | 2.11 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.06 Other | | 0.1156 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5782 ave 5782 max 5782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1277167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277167 -379.81233 -379.81233 16.455912 -269.36177 22.13316 296.59634 -379.81233 0 1277200 -379.81284 -379.81284 6.03672 34.872332 -6.5214036 -10.240768 -379.81284 0 1277300 -379.81287 -379.81287 -8.2539021 -9.1653057 -5.6563325 -9.9400682 -379.81287 0 1277400 -379.81287 -379.81287 -1.1055087 0.5290206 -0.49490365 -3.3506431 -379.81287 0 1277500 -379.81287 -379.81287 -0.31211733 -0.47477095 -0.41121529 -0.05036574 -379.81287 0 1277600 -379.81287 -379.81287 -0.047735694 -0.042318057 -0.071823734 -0.02906529 -379.81287 0 1277700 -379.81287 -379.81287 -0.044167081 -0.094214142 -0.023014363 -0.015272738 -379.81287 0 1277800 -379.81287 -379.81287 -0.0035435615 -0.0029066038 -0.0032610893 -0.0044629914 -379.81287 0 1277900 -379.81287 -379.81287 0.0035332509 0.0054675574 0.0039286743 0.0012035209 -379.81287 0 1278000 -379.81287 -379.81287 1.2451356e-06 1.314641e-06 1.2878941e-06 1.1328718e-06 -379.81287 0 1278100 -379.81287 -379.81287 -2.2465321e-09 -7.2034716e-09 -4.0746883e-09 4.5385634e-09 -379.81287 0 1278143 -379.81287 -379.81287 1.6842711e-10 -1.3794371e-10 -4.2370946e-10 1.0669345e-09 -379.81287 0 Loop time of 1.8645 on 1 procs for 976 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 = -379.812325149 -379.812871145 -379.812871145 Force two-norm initial, final = 0.358995 1.86592e-12 Force max component initial, final = 0.259139 9.3208e-13 Final line search alpha, max atom move = 1 9.3208e-13 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6618 | 1.6618 | 1.6618 | 0.0 | 89.13 Neigh | 0.032578 | 0.032578 | 0.032578 | 0.0 | 1.75 Comm | 0.04143 | 0.04143 | 0.04143 | 0.0 | 2.22 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.01 Modify | 0.0010474 | 0.0010474 | 0.0010474 | 0.0 | 0.06 Other | | 0.1274 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 1278143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278143 -379.76432 -379.76432 -27.305094 -302.24397 23.593393 196.73529 -379.76432 0 1278200 -379.76454 -379.76454 -1.0995191 5.6740468 -3.6757146 -5.2968894 -379.76454 0 1278300 -379.76454 -379.76454 -2.4693746 1.9261231 -4.9502112 -4.3840356 -379.76454 0 1278400 -379.76454 -379.76454 -0.036589494 -0.0041868606 -0.29280517 0.18722355 -379.76454 0 1278500 -379.76454 -379.76454 0.019597161 0.02534793 0.023384064 0.01005949 -379.76454 0 1278600 -379.76454 -379.76454 0.00055202919 0.00026796988 0.0010746558 0.00031346188 -379.76454 0 1278700 -379.76454 -379.76454 -0.00010740275 -0.00015486745 -0.00010451065 -6.2830167e-05 -379.76454 0 1278800 -379.76454 -379.76454 1.5127191e-06 6.6028757e-07 3.8784137e-06 -5.4403527e-10 -379.76454 0 1278883 -379.76454 -379.76454 -6.7322301e-07 -5.2025125e-07 -6.938192e-07 -8.0559858e-07 -379.76454 0 Loop time of 1.49192 on 1 procs for 740 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 = -379.764321669 -379.764544188 -379.764544188 Force two-norm initial, final = 0.318914 1.03785e-09 Force max component initial, final = 0.264084 7.03802e-10 Final line search alpha, max atom move = 1 7.03802e-10 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3336 | 1.3336 | 1.3336 | 0.0 | 89.39 Neigh | 0.019563 | 0.019563 | 0.019563 | 0.0 | 1.31 Comm | 0.030893 | 0.030893 | 0.030893 | 0.0 | 2.07 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.06 Other | | 0.1069 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1278883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278883 -379.73687 -379.73687 -3.8140406 -162.38656 14.607545 136.33689 -379.73687 0 1278900 -379.73693 -379.73693 4.6625843 2.2464941 3.5695705 8.1716885 -379.73693 0 1279000 -379.73694 -379.73694 0.89469333 0.5508994 0.18295936 1.9502212 -379.73694 0 1279100 -379.73695 -379.73695 -0.25494947 0.77393923 -0.56700141 -0.97178623 -379.73695 0 1279200 -379.73695 -379.73695 -0.037836575 0.37496092 -0.42978858 -0.058682058 -379.73695 0 1279300 -379.73695 -379.73695 -0.0023686567 -0.0042379984 0.012385892 -0.015253864 -379.73695 0 1279400 -379.73695 -379.73695 -0.0025837659 -0.01022549 -0.0022451815 0.0047193741 -379.73695 0 1279500 -379.73695 -379.73695 5.2834296e-06 8.3822895e-06 1.054138e-05 -3.0733806e-06 -379.73695 0 1279600 -379.73695 -379.73695 -2.6255669e-07 3.575538e-07 -6.9553812e-07 -4.4968576e-07 -379.73695 0 1279700 -379.73695 -379.73695 -5.794105e-09 -1.3045961e-08 -1.2736121e-08 8.3997666e-09 -379.73695 0 1279757 -379.73695 -379.73695 -1.0141476e-08 -1.8166392e-08 -1.5995176e-08 3.7371396e-09 -379.73695 0 Loop time of 1.82325 on 1 procs for 874 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 = -379.736871758 -379.736945247 -379.736945247 Force two-norm initial, final = 0.187005 2.48065e-11 Force max component initial, final = 0.141885 1.58745e-11 Final line search alpha, max atom move = 1 1.58745e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6381 | 1.6381 | 1.6381 | 0.0 | 89.85 Neigh | 0.037639 | 0.037639 | 0.037639 | 0.0 | 2.06 Comm | 0.035481 | 0.035481 | 0.035481 | 0.0 | 1.95 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.05 Other | | 0.1108 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5790 ave 5790 max 5790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 1279757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279757 -379.73277 -379.73277 35.357473 28.261657 -1.7371647 79.547927 -379.73277 0 1279800 -379.73278 -379.73278 -0.09703546 -0.92837869 -0.16359891 0.80087123 -379.73278 0 1279900 -379.73278 -379.73278 -0.73477225 -0.93564884 -0.21116951 -1.0574984 -379.73278 0 1280000 -379.73278 -379.73278 -0.0077925256 -0.010583656 -0.0093300273 -0.0034638929 -379.73278 0 1280100 -379.73278 -379.73278 -0.005514906 -0.005679662 -0.00036209684 -0.010502959 -379.73278 0 1280200 -379.73278 -379.73278 -4.3623415e-05 0.00010173168 -0.00019216231 -4.0439613e-05 -379.73278 0 1280300 -379.73278 -379.73278 -1.1221597e-09 -9.9931679e-10 -9.0272933e-09 6.6601309e-09 -379.73278 0 1280330 -379.73278 -379.73278 -5.6136419e-09 -2.4481501e-09 -8.8285202e-10 -1.3509924e-08 -379.73278 0 Loop time of 1.22542 on 1 procs for 573 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 = -379.732769164 -379.732782958 -379.732782958 Force two-norm initial, final = 0.0744772 1.31095e-11 Force max component initial, final = 0.0695055 1.18043e-11 Final line search alpha, max atom move = 1 1.18043e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1216 | 1.1216 | 1.1216 | 0.0 | 91.52 Neigh | 0.0068171 | 0.0068171 | 0.0068171 | 0.0 | 0.56 Comm | 0.023056 | 0.023056 | 0.023056 | 0.0 | 1.88 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.05 Other | | 0.07327 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5782 ave 5782 max 5782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280330 -379.75267 -379.75267 59.714962 191.0564 -11.241343 -0.67017337 -379.75267 0 1280400 -379.75272 -379.75272 -1.0876345 1.079113 -1.6602307 -2.6817857 -379.75272 0 1280500 -379.75273 -379.75273 -0.50230438 0.099678388 -0.25470829 -1.3518832 -379.75273 0 1280600 -379.75273 -379.75273 -0.22903931 -0.44858817 -0.92594748 0.68741774 -379.75273 0 1280700 -379.75273 -379.75273 -0.23731978 -0.14496909 -0.053642652 -0.5133476 -379.75273 0 1280800 -379.75273 -379.75273 0.035104214 0.054426032 0.032682319 0.018204291 -379.75273 0 1280900 -379.75273 -379.75273 0.039341049 0.040212309 0.020081613 0.057729226 -379.75273 0 1281000 -379.75273 -379.75273 -0.0025916329 -0.003883793 -0.0037759099 -0.00011519572 -379.75273 0 1281100 -379.75273 -379.75273 3.1615739e-05 -0.0034780639 -0.0014027207 0.0049756317 -379.75273 0 1281200 -379.75273 -379.75273 -4.5496396e-06 -2.1981558e-06 -6.3065778e-06 -5.144185e-06 -379.75273 0 1281300 -379.75273 -379.75273 -3.9371712e-09 -5.0841547e-09 5.7535833e-10 -7.3027171e-09 -379.75273 0 1281364 -379.75273 -379.75273 2.468264e-11 1.1394629e-09 4.6754664e-10 -1.5329616e-09 -379.75273 0 Loop time of 1.89831 on 1 procs for 1034 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.752666658 -379.752725329 -379.752725329 Force two-norm initial, final = 0.169558 3.23848e-12 Force max component initial, final = 0.166941 1.33954e-12 Final line search alpha, max atom move = 1 1.33954e-12 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7202 | 1.7202 | 1.7202 | 0.0 | 90.62 Neigh | 0.0047889 | 0.0047889 | 0.0047889 | 0.0 | 0.25 Comm | 0.040929 | 0.040929 | 0.040929 | 0.0 | 2.16 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0011301 | 0.0011301 | 0.0011301 | 0.0 | 0.06 Other | | 0.131 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 1281364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281364 -379.7957 -379.7957 23.969052 216.88226 -10.061345 -134.91376 -379.7957 0 1281400 -379.79602 -379.79602 -3.2728774 4.9167965 13.54269 -28.278119 -379.79602 0 1281500 -379.79604 -379.79604 -4.9228414 -9.088309 -3.0256008 -2.6546143 -379.79604 0 1281600 -379.79604 -379.79604 -1.8677747 -4.5953032 -1.1541424 0.14612153 -379.79604 0 1281700 -379.79604 -379.79604 -0.29246164 -0.46450046 -0.21223131 -0.20065314 -379.79604 0 1281800 -379.79604 -379.79604 0.0040569207 0.0013224153 0.021598518 -0.010750171 -379.79604 0 1281888 -379.79604 -379.79604 -1.7095577e-05 -3.7545432e-05 -9.4921329e-05 8.1180029e-05 -379.79604 0 Loop time of 1.39429 on 1 procs for 524 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 = -379.795701265 -379.796040589 -379.796040589 Force two-norm initial, final = 0.23113 2.24569e-07 Force max component initial, final = 0.189511 8.294e-08 Final line search alpha, max atom move = 1 8.294e-08 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2663 | 1.2663 | 1.2663 | 0.0 | 90.82 Neigh | 0.030343 | 0.030343 | 0.030343 | 0.0 | 2.18 Comm | 0.0228 | 0.0228 | 0.0228 | 0.0 | 1.64 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.04 Other | | 0.07411 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 1281888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281888 -379.86192 -379.86192 -66.478765 111.21846 -1.6601243 -308.99463 -379.86192 0 1281900 -379.86264 -379.86264 -35.933245 -68.231217 -33.043954 -6.5245658 -379.86264 0 1282000 -379.86293 -379.86293 -11.077195 -7.5171268 -11.988868 -13.725591 -379.86293 0 1282100 -379.86294 -379.86294 0.37414645 1.9512318 -0.49892139 -0.32987108 -379.86294 0 1282200 -379.86294 -379.86294 -2.2892763 -2.9790367 -3.4619191 -0.42687304 -379.86294 0 1282300 -379.86294 -379.86294 -0.018859578 -0.018050902 -0.013702047 -0.024825786 -379.86294 0 1282400 -379.86294 -379.86294 -0.0019503511 -0.0015707197 -0.0012624357 -0.0030178981 -379.86294 0 1282500 -379.86294 -379.86294 -6.1448468e-06 -1.240368e-05 -1.350808e-05 7.477219e-06 -379.86294 0 1282600 -379.86294 -379.86294 8.4872262e-07 -2.4623844e-06 -3.7083959e-06 8.7169482e-06 -379.86294 0 1282700 -379.86294 -379.86294 -4.1665085e-09 -1.4634277e-08 -2.9191803e-08 3.1326555e-08 -379.86294 0 1282707 -379.86294 -379.86294 -1.8536103e-09 -1.0122997e-08 -2.1411911e-09 6.7033569e-09 -379.86294 0 Loop time of 1.59359 on 1 procs for 819 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 = -379.861918405 -379.862937835 -379.862937835 Force two-norm initial, final = 0.302958 1.31096e-11 Force max component initial, final = 0.269986 8.84317e-12 Final line search alpha, max atom move = 1 8.84317e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3899 | 1.3899 | 1.3899 | 0.0 | 87.22 Neigh | 0.06032 | 0.06032 | 0.06032 | 0.0 | 3.79 Comm | 0.03643 | 0.03643 | 0.03643 | 0.0 | 2.29 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.06 Other | | 0.1058 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1282707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282707 -379.94966 -379.94966 -60.743547 196.86617 12.035532 -391.13234 -379.94966 0 1282800 -379.95099 -379.95099 -3.5366249 19.523039 1.2177498 -31.350664 -379.95099 0 1282900 -379.951 -379.951 -0.63866602 -0.034344971 -0.54505817 -1.3365949 -379.951 0 1283000 -379.95101 -379.95101 0.24159413 -0.088433538 0.73142978 0.081786139 -379.95101 0 1283100 -379.95101 -379.95101 -0.11119515 -0.16655326 -0.050821418 -0.11621076 -379.95101 0 1283200 -379.95101 -379.95101 -0.0029679188 0.015224961 -0.01670422 -0.0074244978 -379.95101 0 1283300 -379.95101 -379.95101 -0.0018493356 -0.0023615818 -0.0012868689 -0.001899556 -379.95101 0 1283326 -379.95101 -379.95101 -3.2430252e-05 -0.00018236914 0.00018740846 -0.00010233008 -379.95101 0 Loop time of 1.35947 on 1 procs for 619 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 = -379.949656445 -379.951005373 -379.951005373 Force two-norm initial, final = 0.398627 2.50373e-07 Force max component initial, final = 0.341697 1.63693e-07 Final line search alpha, max atom move = 1 1.63693e-07 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1723 | 1.1723 | 1.1723 | 0.0 | 86.23 Neigh | 0.071124 | 0.071124 | 0.071124 | 0.0 | 5.23 Comm | 0.030387 | 0.030387 | 0.030387 | 0.0 | 2.24 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.05 Other | | 0.08478 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 1283326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283326 -380.05018 -380.05018 24.434377 419.31177 13.152011 -359.16065 -380.05018 0 1283400 -380.05119 -380.05119 -35.791826 -48.117207 -3.1163097 -56.141962 -380.05119 0 1283500 -380.05121 -380.05121 1.7796074 1.6334911 -1.3914764 5.0968074 -380.05121 0 1283600 -380.05121 -380.05121 -2.7936025 -1.5925055 -2.8862493 -3.9020525 -380.05121 0 1283700 -380.05121 -380.05121 -0.17321091 -0.1091881 -0.069814236 -0.34063039 -380.05121 0 1283800 -380.05121 -380.05121 0.013505571 0.0099218275 0.013370905 0.01722398 -380.05121 0 1283832 -380.05121 -380.05121 -0.0010637733 0.0049023446 -0.0011587613 -0.0069349032 -380.05121 0 Loop time of 1.16821 on 1 procs for 506 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.050178012 -380.05121269 -380.05121269 Force two-norm initial, final = 0.492464 1.20341e-05 Force max component initial, final = 0.366255 6.05869e-06 Final line search alpha, max atom move = 1 6.05869e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98734 | 0.98734 | 0.98734 | 0.0 | 84.52 Neigh | 0.033922 | 0.033922 | 0.033922 | 0.0 | 2.90 Comm | 0.044881 | 0.044881 | 0.044881 | 0.0 | 3.84 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.05 Other | | 0.1013 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 1283832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283832 -380.151 -380.151 80.181397 541.41858 -33.660779 -267.21361 -380.151 0 1283900 -380.15156 -380.15156 0.560579 -1.0426975 9.1899387 -6.4655042 -380.15156 0 1284000 -380.15156 -380.15156 0.5701131 0.62843899 0.50525543 0.57664488 -380.15156 0 1284100 -380.15156 -380.15156 -0.069369119 -0.027306174 0.10685183 -0.28765301 -380.15156 0 1284200 -380.15156 -380.15156 -0.097062507 -0.15223098 -0.066560834 -0.072395709 -380.15156 0 1284300 -380.15156 -380.15156 -0.0036117047 0.001438436 -0.0054106368 -0.0068629134 -380.15156 0 1284400 -380.15156 -380.15156 -0.004379475 -0.0065266526 -0.0013808591 -0.0052309133 -380.15156 0 1284500 -380.15156 -380.15156 -0.00013382439 0.00038960259 -0.00064231181 -0.00014876395 -380.15156 0 1284600 -380.15156 -380.15156 -1.0609175e-06 -5.2946613e-07 -1.5834912e-06 -1.0697951e-06 -380.15156 0 1284700 -380.15156 -380.15156 4.5448085e-09 4.7842627e-09 2.6000303e-09 6.2501326e-09 -380.15156 0 1284757 -380.15156 -380.15156 6.9846096e-11 -4.5668448e-10 -4.4839086e-10 1.1146136e-09 -380.15156 0 Loop time of 1.73243 on 1 procs for 925 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.15099717 -380.151564553 -380.151564553 Force two-norm initial, final = 0.53311 2.22968e-12 Force max component initial, final = 0.47288 9.73733e-13 Final line search alpha, max atom move = 1 9.73733e-13 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5214 | 1.5214 | 1.5214 | 0.0 | 87.82 Neigh | 0.05168 | 0.05168 | 0.05168 | 0.0 | 2.98 Comm | 0.040127 | 0.040127 | 0.040127 | 0.0 | 2.32 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.0011363 | 0.0011363 | 0.0011363 | 0.0 | 0.07 Other | | 0.1179 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 Neighbor list builds = 69 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284757 -380.24125 -380.24125 64.428873 477.31339 -128.89161 -155.13515 -380.24125 0 1284800 -380.24146 -380.24146 -39.162467 -19.786058 -38.974326 -58.727016 -380.24146 0 1284900 -380.24148 -380.24148 0.59864093 2.7234972 -5.3994898 4.4719154 -380.24148 0 1285000 -380.24148 -380.24148 -1.4111574 -0.87195872 -1.3789005 -1.982613 -380.24148 0 1285100 -380.24148 -380.24148 0.45324775 0.051835679 0.33747443 0.97043313 -380.24148 0 1285200 -380.24148 -380.24148 -0.12969175 -0.11632961 -0.057799016 -0.21494663 -380.24148 0 1285300 -380.24148 -380.24148 -0.068891479 -0.081831158 -0.13346631 0.0086230266 -380.24148 0 1285400 -380.24148 -380.24148 -0.091105552 -0.098022497 -0.15346705 -0.02182711 -380.24148 0 1285500 -380.24148 -380.24148 -0.010691038 -0.010574298 -0.011399104 -0.010099713 -380.24148 0 1285600 -380.24148 -380.24148 -0.00033963235 -4.0789922e-05 8.774005e-05 -0.0010658472 -380.24148 0 1285700 -380.24148 -380.24148 -4.4495363e-05 -3.5869371e-05 -0.0001105251 1.2908381e-05 -380.24148 0 1285722 -380.24148 -380.24148 -9.310798e-06 3.9829757e-05 3.4055807e-05 -0.00010181796 -380.24148 0 Loop time of 2.00732 on 1 procs for 965 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 = -380.241245703 -380.24147739 -380.24147739 Force two-norm initial, final = 0.45453 1.01839e-07 Force max component initial, final = 0.416896 8.89433e-08 Final line search alpha, max atom move = 1 8.89433e-08 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.776 | 1.776 | 1.776 | 0.0 | 88.48 Neigh | 0.03636 | 0.03636 | 0.03636 | 0.0 | 1.81 Comm | 0.041449 | 0.041449 | 0.041449 | 0.0 | 2.06 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0011234 | 0.0011234 | 0.0011234 | 0.0 | 0.06 Other | | 0.1521 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1285722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285722 -380.31342 -380.31342 57.757202 401.93208 -177.18974 -51.470738 -380.31342 0 1285800 -380.3135 -380.3135 3.9776354 5.9117176 2.8647416 3.1564471 -380.3135 0 1285900 -380.31351 -380.31351 -0.99306068 -0.8186588 -2.0926712 -0.067852023 -380.31351 0 1286000 -380.31351 -380.31351 -0.12756002 0.54019363 0.071169274 -0.99404297 -380.31351 0 1286100 -380.31351 -380.31351 -0.38221978 -0.14439259 -0.6813174 -0.32094935 -380.31351 0 1286200 -380.31351 -380.31351 -0.0023897549 0.001270833 -0.00051370989 -0.0079263879 -380.31351 0 1286300 -380.31351 -380.31351 -0.00033767879 -0.00070222984 -0.00077466667 0.00046386015 -380.31351 0 1286400 -380.31351 -380.31351 -0.00016549769 -0.00012623357 -0.00011471494 -0.00025554456 -380.31351 0 1286500 -380.31351 -380.31351 4.7303515e-07 3.0877711e-07 2.7188033e-07 8.3844802e-07 -380.31351 0 1286547 -380.31351 -380.31351 2.2909557e-08 -5.4530299e-08 9.640666e-09 1.136183e-07 -380.31351 0 Loop time of 1.66584 on 1 procs for 825 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 = -380.313422009 -380.313505661 -380.313505661 Force two-norm initial, final = 0.386577 1.10573e-10 Force max component initial, final = 0.351066 9.92481e-11 Final line search alpha, max atom move = 1 9.92481e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5044 | 1.5044 | 1.5044 | 0.0 | 90.31 Neigh | 0.0044942 | 0.0044942 | 0.0044942 | 0.0 | 0.27 Comm | 0.035018 | 0.035018 | 0.035018 | 0.0 | 2.10 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.0010662 | 0.0010662 | 0.0010662 | 0.0 | 0.06 Other | | 0.1206 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1286547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286547 -380.36443 -380.36443 52.483496 337.16673 -168.34257 -11.373675 -380.36443 0 1286600 -380.36448 -380.36448 -0.038722608 0.23377885 -0.20333344 -0.14661324 -380.36448 0 1286700 -380.36448 -380.36448 0.27837102 0.10428723 0.62215893 0.1086669 -380.36448 0 1286800 -380.36448 -380.36448 -0.00070021404 -8.5686321e-05 0.0018074383 -0.0038223941 -380.36448 0 1286900 -380.36448 -380.36448 -6.4508098e-05 -0.0030422936 0.0012006093 0.0016481599 -380.36448 0 1287000 -380.36448 -380.36448 3.2166959e-08 3.8174994e-07 -2.5131187e-07 -3.3937197e-08 -380.36448 0 1287100 -380.36448 -380.36448 1.7932681e-09 -1.2741557e-08 1.8603508e-08 -4.8214663e-10 -380.36448 0 1287136 -380.36448 -380.36448 3.3831833e-08 5.6324196e-08 3.1312684e-08 1.3858618e-08 -380.36448 0 Loop time of 1.05312 on 1 procs for 589 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.364431184 -380.364478325 -380.364478325 Force two-norm initial, final = 0.329332 5.8541e-11 Force max component initial, final = 0.294506 4.9188e-11 Final line search alpha, max atom move = 1 4.9188e-11 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95373 | 0.95373 | 0.95373 | 0.0 | 90.56 Neigh | 0.001884 | 0.001884 | 0.001884 | 0.0 | 0.18 Comm | 0.02326 | 0.02326 | 0.02326 | 0.0 | 2.21 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.06 Other | | 0.07348 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287136 -380.39472 -380.39472 34.004278 250.73958 -129.69089 -19.035853 -380.39472 0 1287200 -380.39475 -380.39475 1.1583529 1.3054345 -0.23598625 2.4056106 -380.39475 0 1287300 -380.39475 -380.39475 -0.098187237 -0.10767176 -0.061434357 -0.1254556 -380.39475 0 1287400 -380.39475 -380.39475 -0.0057062672 -0.00893555 -0.0050267559 -0.0031564955 -380.39475 0 1287500 -380.39475 -380.39475 0.00091169962 0.0075503775 0.00010246072 -0.0049177394 -380.39475 0 1287600 -380.39475 -380.39475 5.354059e-08 3.4161183e-06 -4.7054449e-06 1.4499484e-06 -380.39475 0 1287683 -380.39475 -380.39475 -7.4165561e-08 -7.5639224e-08 -1.4510745e-07 -1.7500042e-09 -380.39475 0 Loop time of 0.984414 on 1 procs for 547 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.394717772 -380.394746143 -380.394746143 Force two-norm initial, final = 0.247195 1.47505e-10 Force max component initial, final = 0.219022 1.26771e-10 Final line search alpha, max atom move = 1 1.26771e-10 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88681 | 0.88681 | 0.88681 | 0.0 | 90.09 Neigh | 0.0066409 | 0.0066409 | 0.0066409 | 0.0 | 0.67 Comm | 0.022037 | 0.022037 | 0.022037 | 0.0 | 2.24 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.06 Other | | 0.06819 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1287683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287683 -380.40568 -380.40568 12.815277 134.73091 -75.838315 -20.446766 -380.40568 0 1287700 -380.40569 -380.40569 0.75609587 2.4071873 0.4374452 -0.57634491 -380.40569 0 1287800 -380.40569 -380.40569 1.2728215 1.4801286 1.8310777 0.50725809 -380.40569 0 1287900 -380.40569 -380.40569 0.63335899 0.2554391 1.2037174 0.44092047 -380.40569 0 1288000 -380.40569 -380.40569 0.031139124 0.078173727 -0.011552667 0.026796313 -380.40569 0 1288100 -380.40569 -380.40569 0.044806883 0.036224415 0.056347532 0.041848703 -380.40569 0 1288200 -380.40569 -380.40569 0.0017415835 0.0017901748 0.0015627842 0.0018717914 -380.40569 0 1288300 -380.40569 -380.40569 9.2338137e-05 0.00012659439 -4.3631191e-06 0.00015478314 -380.40569 0 1288400 -380.40569 -380.40569 2.3443818e-10 2.9337928e-06 -2.7050497e-06 -2.2803976e-07 -380.40569 0 1288500 -380.40569 -380.40569 -1.9318721e-08 1.0201511e-09 -4.1952372e-08 -1.7023944e-08 -380.40569 0 1288507 -380.40569 -380.40569 -4.3979802e-09 2.4051778e-08 -2.1152219e-08 -1.60935e-08 -380.40569 0 Loop time of 1.71613 on 1 procs for 824 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 = -380.405681411 -380.405691449 -380.405691449 Force two-norm initial, final = 0.136334 7.01885e-11 Force max component initial, final = 0.117691 2.1008e-11 Final line search alpha, max atom move = 1 2.1008e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5536 | 1.5536 | 1.5536 | 0.0 | 90.53 Neigh | 0.0018911 | 0.0018911 | 0.0018911 | 0.0 | 0.11 Comm | 0.034791 | 0.034791 | 0.034791 | 0.0 | 2.03 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.05 Other | | 0.1247 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1288507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288507 -380.39827 -380.39827 4.1755468 16.051679 -15.197236 11.672197 -380.39827 0 1288600 -380.39827 -380.39827 -0.49127238 0.72465555 -1.0498308 -1.1486419 -380.39827 0 1288700 -380.39827 -380.39827 0.13396779 0.31905719 -0.38593182 0.468778 -380.39827 0 1288800 -380.39827 -380.39827 0.12718502 0.28469347 0.2380441 -0.1411825 -380.39827 0 1288900 -380.39827 -380.39827 -0.00089387147 -0.00016987826 0.0092212132 -0.011732949 -380.39827 0 1289000 -380.39827 -380.39827 0.0082355374 0.0084668092 0.0075282734 0.0087115297 -380.39827 0 1289100 -380.39827 -380.39827 0.00034283109 0.00076598417 0.00010460952 0.00015789957 -380.39827 0 1289191 -380.39827 -380.39827 -0.00040546099 -0.0026479993 -0.0017733341 0.0032049505 -380.39827 0 Loop time of 1.13718 on 1 procs for 684 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.398267807 -380.398272246 -380.398272246 Force two-norm initial, final = 0.0228831 4.09145e-06 Force max component initial, final = 0.0140217 2.79962e-06 Final line search alpha, max atom move = 1 2.79962e-06 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0339 | 1.0339 | 1.0339 | 0.0 | 90.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025232 | 0.025232 | 0.025232 | 0.0 | 2.22 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.06 Other | | 0.07713 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1289191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289191 -380.37288 -380.37288 -0.83503166 -103.96074 42.436029 59.019613 -380.37288 0 1289200 -380.37289 -380.37289 -8.7074397 -0.91992613 14.820107 -40.0225 -380.37289 0 1289300 -380.3729 -380.3729 0.057491468 0.20647023 -0.26452213 0.23052631 -380.3729 0 1289400 -380.3729 -380.3729 0.53181583 0.66575541 0.21679217 0.71289992 -380.3729 0 1289500 -380.3729 -380.3729 -0.0021756888 -0.0040933713 0.0031478445 -0.0055815396 -380.3729 0 1289600 -380.3729 -380.3729 -6.7735165e-06 -0.00014160022 -1.0099951e-05 0.00013137962 -380.3729 0 1289673 -380.3729 -380.3729 1.8595196e-07 2.1704574e-07 3.1955231e-07 2.125783e-08 -380.3729 0 Loop time of 0.814841 on 1 procs for 482 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.372878632 -380.372898983 -380.372898983 Force two-norm initial, final = 0.111304 4.08767e-10 Force max component initial, final = 0.0908137 2.7913e-10 Final line search alpha, max atom move = 1 2.7913e-10 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73289 | 0.73289 | 0.73289 | 0.0 | 89.94 Neigh | 0.0086174 | 0.0086174 | 0.0086174 | 0.0 | 1.06 Comm | 0.01816 | 0.01816 | 0.01816 | 0.0 | 2.23 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.06 Other | | 0.05458 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 1289673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289673 -380.32922 -380.32922 4.3660112 -199.36837 94.15426 118.31214 -380.32922 0 1289700 -380.32928 -380.32928 6.0418557 8.6559741 1.6320181 7.837575 -380.32928 0 1289800 -380.32929 -380.32929 0.32538817 0.46215372 -0.38632093 0.90033172 -380.32929 0 1289900 -380.32929 -380.32929 0.026243722 0.025378449 0.030203867 0.023148849 -380.32929 0 1289916 -380.32929 -380.32929 0.04328395 0.050872908 0.1047231 -0.025744159 -380.32929 0 Loop time of 0.415469 on 1 procs for 243 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 = -380.329222895 -380.329285134 -380.329285134 Force two-norm initial, final = 0.219283 0.000109255 Force max component initial, final = 0.174157 9.14725e-05 Final line search alpha, max atom move = 1 9.14725e-05 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36693 | 0.36693 | 0.36693 | 0.0 | 88.32 Neigh | 0.011846 | 0.011846 | 0.011846 | 0.0 | 2.85 Comm | 0.0094247 | 0.0094247 | 0.0094247 | 0.0 | 2.27 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.06 Other | | 0.02696 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 1289916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289916 -380.26652 -380.26652 24.297071 -257.17258 133.20335 196.86045 -380.26652 0 1290000 -380.26667 -380.26667 8.5135026 9.3640757 1.8217923 14.35464 -380.26667 0 1290100 -380.26668 -380.26668 0.24160288 0.11122478 0.22731139 0.38627247 -380.26668 0 1290200 -380.26668 -380.26668 0.009359956 -0.0011869518 0.0047049464 0.024561873 -380.26668 0 1290260 -380.26668 -380.26668 0.058046761 -0.01483435 0.089273113 0.09970152 -380.26668 0 Loop time of 0.666064 on 1 procs for 344 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 = -380.266523718 -380.266678145 -380.266678145 Force two-norm initial, final = 0.307627 0.00011952 Force max component initial, final = 0.224654 8.70873e-05 Final line search alpha, max atom move = 1 8.70873e-05 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56467 | 0.56467 | 0.56467 | 0.0 | 84.78 Neigh | 0.035141 | 0.035141 | 0.035141 | 0.0 | 5.28 Comm | 0.02681 | 0.02681 | 0.02681 | 0.0 | 4.03 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.05 Other | | 0.03902 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 1290260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290260 -380.18501 -380.18501 40.340956 -318.80887 142.44324 297.3885 -380.18501 0 1290300 -380.18536 -380.18536 2.0813538 5.297097 6.5374118 -5.5904475 -380.18536 0 1290400 -380.18539 -380.18539 0.93421687 3.436207 -0.81790663 0.18435021 -380.18539 0 1290500 -380.18539 -380.18539 0.88768698 0.41580189 1.1613725 1.0858866 -380.18539 0 1290600 -380.18539 -380.18539 0.96993446 0.73244597 1.3956794 0.78167801 -380.18539 0 1290700 -380.18539 -380.18539 -0.0070726277 -0.064097517 0.014994745 0.027884889 -380.18539 0 1290800 -380.18539 -380.18539 -0.0031375654 -0.0037813277 -0.0032236926 -0.002407676 -380.18539 0 1290900 -380.18539 -380.18539 -0.00044636301 -0.0005596654 -0.00061885186 -0.00016057178 -380.18539 0 1291000 -380.18539 -380.18539 1.1290274e-05 4.1961173e-06 1.8071975e-05 1.160273e-05 -380.18539 0 1291100 -380.18539 -380.18539 -1.1552306e-07 -1.0410088e-07 -5.874175e-08 -1.8372655e-07 -380.18539 0 1291200 -380.18539 -380.18539 2.5748557e-09 6.8186855e-10 -6.0631866e-11 7.1033304e-09 -380.18539 0 Loop time of 2.01337 on 1 procs for 940 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 = -380.185014039 -380.185392982 -380.185392982 Force two-norm initial, final = 0.404995 7.85791e-12 Force max component initial, final = 0.278503 6.20455e-12 Final line search alpha, max atom move = 1 6.20455e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7938 | 1.7938 | 1.7938 | 0.0 | 89.10 Neigh | 0.047651 | 0.047651 | 0.047651 | 0.0 | 2.37 Comm | 0.038429 | 0.038429 | 0.038429 | 0.0 | 1.91 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 0.05 Other | | 0.1322 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 1291200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291200 -380.25159 -380.25159 -37.411142 -24.853577 271.77983 -359.15968 -380.25159 0 1291300 -380.25211 -380.25211 -0.41051741 2.6574084 0.65227369 -4.5412343 -380.25211 0 1291400 -380.25211 -380.25211 0.31239066 0.30176039 0.33038085 0.30503073 -380.25211 0 1291500 -380.25211 -380.25211 0.003206291 -0.0057124646 0.0017080598 0.013623278 -380.25211 0 1291600 -380.25211 -380.25211 -0.00051894793 0.00046938333 -0.0016292549 -0.00039697224 -380.25211 0 1291700 -380.25211 -380.25211 -3.1110419e-06 -3.2234868e-06 -2.9692357e-06 -3.1404031e-06 -380.25211 0 1291800 -380.25211 -380.25211 -4.3847726e-08 -4.7009401e-08 -4.1290996e-08 -4.3242781e-08 -380.25211 0 1291873 -380.25211 -380.25211 -7.3723618e-09 8.2533215e-09 -1.3569163e-08 -1.6801243e-08 -380.25211 0 Loop time of 1.18915 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 = -380.25158762 -380.252114282 -380.252114282 Force two-norm initial, final = 0.400719 2.1762e-11 Force max component initial, final = 0.313763 1.46799e-11 Final line search alpha, max atom move = 1 1.46799e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.057 | 1.057 | 1.057 | 0.0 | 88.89 Neigh | 0.024722 | 0.024722 | 0.024722 | 0.0 | 2.08 Comm | 0.02704 | 0.02704 | 0.02704 | 0.0 | 2.27 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.06 Other | | 0.07949 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 1291873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291873 -380.16366 -380.16366 15.096965 -422.87854 113.51118 354.65826 -380.16366 0 1291900 -380.16416 -380.16416 -5.5912559 -43.349128 47.554011 -20.978651 -380.16416 0 1292000 -380.1642 -380.1642 -0.62736213 -2.3653059 3.6303325 -3.1471129 -380.1642 0 1292100 -380.1642 -380.1642 -0.071166011 -0.073886244 -0.057325534 -0.082286256 -380.1642 0 1292200 -380.1642 -380.1642 -0.14626439 -0.21083797 -0.074768639 -0.15318657 -380.1642 0 1292300 -380.1642 -380.1642 -0.00070248771 0.0027823526 0.00080783776 -0.0056976534 -380.1642 0 1292400 -380.1642 -380.1642 0.00011485351 0.00021453673 0.00015888429 -2.8860492e-05 -380.1642 0 1292500 -380.1642 -380.1642 -2.2704954e-07 2.7101886e-07 -1.0352349e-06 8.3067419e-08 -380.1642 0 1292600 -380.1642 -380.1642 -5.4067772e-09 -2.5553533e-09 -5.604585e-09 -8.0603932e-09 -380.1642 0 1292608 -380.1642 -380.1642 5.4189841e-11 -2.4863294e-10 3.8740071e-10 2.3801752e-11 -380.1642 0 Loop time of 1.34499 on 1 procs for 735 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.16365718 -380.164202378 -380.164202378 Force two-norm initial, final = 0.497277 2.07234e-12 Force max component initial, final = 0.369415 6.22011e-13 Final line search alpha, max atom move = 1 6.22011e-13 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.161 | 1.161 | 1.161 | 0.0 | 86.32 Neigh | 0.064135 | 0.064135 | 0.064135 | 0.0 | 4.77 Comm | 0.031952 | 0.031952 | 0.031952 | 0.0 | 2.38 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.06 Other | | 0.08696 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 89 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292608 -380.06481 -380.06481 -17.513029 -482.22632 18.39819 411.28904 -380.06481 0 1292700 -380.06567 -380.06567 0.89680754 1.2646534 1.5639439 -0.13817468 -380.06567 0 1292800 -380.06567 -380.06567 0.20975863 0.099064531 -0.32809751 0.85830886 -380.06567 0 1292900 -380.06567 -380.06567 0.13887553 0.12673334 0.1851779 0.10471534 -380.06567 0 1293000 -380.06567 -380.06567 -0.016100892 -0.069279274 -0.014218127 0.035194725 -380.06567 0 1293100 -380.06567 -380.06567 -6.5931332e-05 -0.00022706435 -0.000155135 0.00018440536 -380.06567 0 1293200 -380.06567 -380.06567 -5.7975672e-07 -8.2735836e-07 -4.4802185e-07 -4.6388994e-07 -380.06567 0 1293300 -380.06567 -380.06567 1.8964396e-08 3.0196925e-08 -3.3723857e-08 6.0420121e-08 -380.06567 0 1293400 -380.06567 -380.06567 1.8529663e-08 1.8111439e-08 5.0752842e-09 3.2402265e-08 -380.06567 0 1293403 -380.06567 -380.06567 -1.5346502e-09 -5.4350395e-09 -2.9518142e-09 3.7829029e-09 -380.06567 0 Loop time of 1.39306 on 1 procs for 795 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.064813282 -380.065674927 -380.065674927 Force two-norm initial, final = 0.561989 6.78235e-12 Force max component initial, final = 0.421268 4.74946e-12 Final line search alpha, max atom move = 1 4.74946e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2306 | 1.2306 | 1.2306 | 0.0 | 88.33 Neigh | 0.038547 | 0.038547 | 0.038547 | 0.0 | 2.77 Comm | 0.031972 | 0.031972 | 0.031972 | 0.0 | 2.30 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.06 Other | | 0.09099 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 1293403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293403 -379.96488 -379.96488 20.561231 -360.38204 -15.10832 437.17405 -379.96488 0 1293500 -379.96598 -379.96598 0.69603708 1.1139783 -0.66527031 1.6394032 -379.96598 0 1293600 -379.96598 -379.96598 2.3444268 5.0370316 -0.12571315 2.1219619 -379.96598 0 1293700 -379.96598 -379.96598 -0.039468156 -0.04911045 -0.021990875 -0.047303144 -379.96598 0 1293800 -379.96598 -379.96598 0.00098062427 -0.018480197 0.023880926 -0.0024588564 -379.96598 0 1293900 -379.96598 -379.96598 3.2254048e-05 8.162239e-08 0.00010359007 -6.9095503e-06 -379.96598 0 1293994 -379.96598 -379.96598 2.4958805e-08 3.1273306e-08 2.9642589e-08 1.396052e-08 -379.96598 0 Loop time of 1.03029 on 1 procs for 591 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.964879894 -379.965984225 -379.965984225 Force two-norm initial, final = 0.507768 5.66823e-11 Force max component initial, final = 0.381912 2.7327e-11 Final line search alpha, max atom move = 1 2.7327e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91623 | 0.91623 | 0.91623 | 0.0 | 88.93 Neigh | 0.022108 | 0.022108 | 0.022108 | 0.0 | 2.15 Comm | 0.023142 | 0.023142 | 0.023142 | 0.0 | 2.25 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.06 Other | | 0.06807 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 1293994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293994 -379.87398 -379.87398 73.597927 -202.76731 -5.1915935 428.75269 -379.87398 0 1294000 -379.87485 -379.87485 57.827171 128.17864 74.676497 -29.373625 -379.87485 0 1294100 -379.87513 -379.87513 0.60727375 0.43621342 0.28900716 1.0966007 -379.87513 0 1294200 -379.87513 -379.87513 -0.01619094 -0.30015314 1.4453354 -1.1937551 -379.87513 0 1294300 -379.87513 -379.87513 0.019792048 0.014644986 0.02662483 0.018106329 -379.87513 0 1294400 -379.87513 -379.87513 -0.00053553483 -0.00076745725 -0.00050618084 -0.0003329664 -379.87513 0 1294500 -379.87513 -379.87513 -1.1694844e-08 7.0941243e-08 -1.2866185e-07 2.2636071e-08 -379.87513 0 1294600 -379.87513 -379.87513 1.2724214e-08 1.7002326e-08 1.3439807e-08 7.7305107e-09 -379.87513 0 1294637 -379.87513 -379.87513 3.1126664e-09 1.8690133e-09 1.3677222e-09 6.1012637e-09 -379.87513 0 Loop time of 1.24179 on 1 procs for 643 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 = -379.873980028 -379.875132557 -379.875132557 Force two-norm initial, final = 0.430313 6.34423e-12 Force max component initial, final = 0.374571 5.32966e-12 Final line search alpha, max atom move = 1 5.32966e-12 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1017 | 1.1017 | 1.1017 | 0.0 | 88.72 Neigh | 0.039052 | 0.039052 | 0.039052 | 0.0 | 3.14 Comm | 0.026244 | 0.026244 | 0.026244 | 0.0 | 2.11 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.05 Other | | 0.07404 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35951 ave 35951 max 35951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35951 Ave neighs/atom = 309.922 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 : 1294637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294637 -379.79914 -379.79914 55.2394 -203.39566 12.839286 356.27457 -379.79914 0 1294700 -379.79994 -379.79994 2.3069846 3.4426486 4.0814249 -0.60311966 -379.79994 0 1294800 -379.79995 -379.79995 -0.95141966 -3.9726017 0.83592654 0.28241613 -379.79995 0 1294900 -379.79995 -379.79995 -0.058326569 0.051136 -0.049819049 -0.17629666 -379.79995 0 1295000 -379.79995 -379.79995 0.010757234 0.11524515 0.021628562 -0.10460201 -379.79995 0 1295100 -379.79995 -379.79995 9.7890636e-05 0.00026638088 0.00013233889 -0.00010504787 -379.79995 0 1295200 -379.79995 -379.79995 -3.2968664e-06 -4.1750109e-06 2.9849221e-06 -8.7005105e-06 -379.79995 0 1295300 -379.79995 -379.79995 -4.0871299e-06 -5.0964996e-06 -3.9653893e-06 -3.1995009e-06 -379.79995 0 1295394 -379.79995 -379.79995 1.9804961e-08 9.3383505e-08 8.2719094e-09 -4.224053e-08 -379.79995 0 Loop time of 1.25022 on 1 procs for 757 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 = -379.799135196 -379.799945409 -379.799945409 Force two-norm initial, final = 0.371096 9.89741e-11 Force max component initial, final = 0.31128 8.1605e-11 Final line search alpha, max atom move = 1 8.1605e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1188 | 1.1188 | 1.1188 | 0.0 | 89.49 Neigh | 0.022468 | 0.022468 | 0.022468 | 0.0 | 1.80 Comm | 0.027659 | 0.027659 | 0.027659 | 0.0 | 2.21 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.07 Other | | 0.08034 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295394 -379.74198 -379.74198 -15.838307 -314.37427 21.808781 245.05057 -379.74198 0 1295400 -379.74223 -379.74223 -128.48112 -296.17584 -96.630931 7.3634171 -379.74223 0 1295500 -379.74234 -379.74234 0.21445063 -0.64709389 1.5935428 -0.30309702 -379.74234 0 1295600 -379.74234 -379.74234 -0.42504542 -0.42596845 -1.0027714 0.15360362 -379.74234 0 1295700 -379.74234 -379.74234 -0.29711173 -0.36699436 -0.44985919 -0.074481646 -379.74234 0 1295800 -379.74234 -379.74234 -0.17606585 -0.2495936 -0.10491267 -0.17369128 -379.74234 0 1295900 -379.74234 -379.74234 -0.0011543247 -0.0012075689 -0.0010834348 -0.0011719705 -379.74234 0 1296000 -379.74234 -379.74234 -4.5381164e-05 -4.5171293e-05 -6.3003212e-05 -2.7968987e-05 -379.74234 0 1296100 -379.74234 -379.74234 -1.9463163e-05 -1.9125293e-05 -1.9157911e-05 -2.0106283e-05 -379.74234 0 1296200 -379.74234 -379.74234 4.5153358e-08 3.8254783e-08 3.26414e-08 6.4563891e-08 -379.74234 0 1296212 -379.74234 -379.74234 8.2175233e-10 1.9709753e-09 -1.0761365e-10 6.0189528e-10 -379.74234 0 Loop time of 1.41935 on 1 procs for 818 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.741978936 -379.742342958 -379.742342958 Force two-norm initial, final = 0.353802 3.94739e-12 Force max component initial, final = 0.274693 1.72253e-12 Final line search alpha, max atom move = 1 1.72253e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2699 | 1.2699 | 1.2699 | 0.0 | 89.47 Neigh | 0.022417 | 0.022417 | 0.022417 | 0.0 | 1.58 Comm | 0.031882 | 0.031882 | 0.031882 | 0.0 | 2.25 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.06 Other | | 0.09412 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296212 -379.70413 -379.70413 -13.997605 -240.41237 21.524742 176.89481 -379.70413 0 1296300 -379.70428 -379.70428 3.5720252 6.5594325 0.56884375 3.5877992 -379.70428 0 1296400 -379.70428 -379.70428 -0.5315656 -2.7209121 1.0668054 0.059409826 -379.70428 0 1296500 -379.70428 -379.70428 -0.036203093 -0.59213991 -0.83445139 1.317982 -379.70428 0 1296600 -379.70428 -379.70428 0.17079798 0.086723802 0.2179267 0.20774345 -379.70428 0 1296700 -379.70428 -379.70428 -0.012676351 -0.0064609863 0.015340693 -0.046908761 -379.70428 0 1296800 -379.70428 -379.70428 -0.00033671647 -0.00046733139 -0.00028696443 -0.00025585359 -379.70428 0 1296900 -379.70428 -379.70428 -4.0666464e-05 -2.6813029e-05 -3.9442786e-05 -5.5743575e-05 -379.70428 0 1297000 -379.70428 -379.70428 1.8988548e-09 3.3048965e-09 7.5117128e-10 1.6404967e-09 -379.70428 0 1297067 -379.70428 -379.70428 -1.04043e-08 -1.3910454e-08 -9.5307442e-09 -7.7717018e-09 -379.70428 0 Loop time of 1.72304 on 1 procs for 855 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 = -379.704133323 -379.704281924 -379.704281924 Force two-norm initial, final = 0.263575 1.66924e-11 Force max component initial, final = 0.210071 1.21567e-11 Final line search alpha, max atom move = 1 1.21567e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5392 | 1.5392 | 1.5392 | 0.0 | 89.33 Neigh | 0.031543 | 0.031543 | 0.031543 | 0.0 | 1.83 Comm | 0.033996 | 0.033996 | 0.033996 | 0.0 | 1.97 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 0.06 Other | | 0.1171 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5798 ave 5798 max 5798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1297067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297067 -379.68883 -379.68883 26.117546 -59.823973 10.414981 127.76163 -379.68883 0 1297100 -379.68886 -379.68886 1.2464786 0.99950261 -1.1085616 3.8484947 -379.68886 0 1297200 -379.68887 -379.68887 -1.46507 0.85654253 -0.95078697 -4.3009656 -379.68887 0 1297300 -379.68887 -379.68887 -0.060263978 -0.030513767 -0.054877981 -0.095400188 -379.68887 0 1297400 -379.68887 -379.68887 0.016275001 -0.040931786 -0.0015138838 0.091270674 -379.68887 0 1297434 -379.68887 -379.68887 0.0078594276 0.0024564427 0.019633251 0.0014885888 -379.68887 0 Loop time of 0.734714 on 1 procs for 367 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 = -379.688827085 -379.688870844 -379.688870844 Force two-norm initial, final = 0.124479 1.76035e-05 Force max component initial, final = 0.111639 1.71562e-05 Final line search alpha, max atom move = 1 1.71562e-05 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65362 | 0.65362 | 0.65362 | 0.0 | 88.96 Neigh | 0.015142 | 0.015142 | 0.015142 | 0.0 | 2.06 Comm | 0.014414 | 0.014414 | 0.014414 | 0.0 | 1.96 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.06 Other | | 0.05104 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5790 ave 5790 max 5790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 1297434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297434 -379.69775 -379.69775 63.792938 128.02043 -1.2774337 64.635813 -379.69775 0 1297500 -379.69777 -379.69777 0.37829367 -2.5157826 3.0626626 0.58800104 -379.69777 0 1297600 -379.69777 -379.69777 -0.90533199 -1.5672082 -0.092316011 -1.0564718 -379.69777 0 1297700 -379.69777 -379.69777 0.61795432 0.76686905 0.86182271 0.22517121 -379.69777 0 1297800 -379.69777 -379.69777 -0.03196836 -0.50794507 0.33655461 0.075485382 -379.69777 0 1297877 -379.69777 -379.69777 -0.040296086 -0.1158145 0.051266541 -0.056340302 -379.69777 0 Loop time of 0.779718 on 1 procs for 443 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.697751081 -379.697772033 -379.697772033 Force two-norm initial, final = 0.126424 0.000122315 Force max component initial, final = 0.111868 0.0001012 Final line search alpha, max atom move = 1 0.0001012 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70747 | 0.70747 | 0.70747 | 0.0 | 90.73 Neigh | 0.0024691 | 0.0024691 | 0.0024691 | 0.0 | 0.32 Comm | 0.016898 | 0.016898 | 0.016898 | 0.0 | 2.17 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.06 Other | | 0.05233 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5790 ave 5790 max 5790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 1297877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297877 -379.7305 -379.7305 64.893562 237.87378 -2.309671 -40.883418 -379.7305 0 1297900 -379.73064 -379.73064 -8.5012424 -18.122177 0.6142822 -7.9958319 -379.73064 0 1298000 -379.73064 -379.73064 -0.086224659 -1.3730049 0.056008811 1.0583222 -379.73064 0 1298100 -379.73064 -379.73064 -0.23030738 -0.562657 -0.043976315 -0.084288842 -379.73064 0 1298200 -379.73064 -379.73064 -0.00042175124 -0.011950554 -0.0019434276 0.012628728 -379.73064 0 1298300 -379.73064 -379.73064 0.0013256686 -0.00033438576 0.0005705933 0.0037407983 -379.73064 0 1298400 -379.73064 -379.73064 1.1382214e-05 2.9838944e-05 2.6556976e-05 -2.2249277e-05 -379.73064 0 1298500 -379.73064 -379.73064 5.006436e-07 1.3680923e-06 2.0596871e-06 -1.9258486e-06 -379.73064 0 1298595 -379.73064 -379.73064 -4.9695588e-08 5.2658127e-07 1.0547148e-06 -1.7303829e-06 -379.73064 0 Loop time of 1.26733 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 = -379.730503914 -379.730644734 -379.730644734 Force two-norm initial, final = 0.214864 1.83481e-09 Force max component initial, final = 0.20787 1.51224e-09 Final line search alpha, max atom move = 1 1.51224e-09 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1361 | 1.1361 | 1.1361 | 0.0 | 89.65 Neigh | 0.019658 | 0.019658 | 0.019658 | 0.0 | 1.55 Comm | 0.027773 | 0.027773 | 0.027773 | 0.0 | 2.19 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.06 Other | | 0.0828 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 1298595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298595 -379.78649 -379.78649 -16.391241 161.14711 3.812784 -214.13362 -379.78649 0 1298600 -379.78689 -379.78689 -41.502856 77.727232 -210.08959 7.8537933 -379.78689 0 1298700 -379.78714 -379.78714 3.0061156 5.6978779 7.4550896 -4.1346208 -379.78714 0 1298800 -379.78714 -379.78714 1.4308152 -1.7184303 3.8142858 2.1965902 -379.78714 0 1298900 -379.78714 -379.78714 -1.4901527 -1.9726631 -1.0616465 -1.4361485 -379.78714 0 1299000 -379.78714 -379.78714 0.11786948 0.18182866 -0.4117376 0.58351738 -379.78714 0 1299100 -379.78714 -379.78714 0.072985711 -0.012698136 0.11365775 0.11799752 -379.78714 0 1299200 -379.78714 -379.78714 0.0064773008 0.0078067867 0.0051210557 0.00650406 -379.78714 0 1299219 -379.78714 -379.78714 -0.00058176376 -0.0025743422 1.0122684e-05 0.00081892821 -379.78714 0 Loop time of 1.12685 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 = -379.786488111 -379.787143484 -379.787143484 Force two-norm initial, final = 0.247264 2.39224e-06 Force max component initial, final = 0.187125 2.24924e-06 Final line search alpha, max atom move = 1 2.24924e-06 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98712 | 0.98712 | 0.98712 | 0.0 | 87.60 Neigh | 0.042096 | 0.042096 | 0.042096 | 0.0 | 3.74 Comm | 0.025549 | 0.025549 | 0.025549 | 0.0 | 2.27 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.06 Other | | 0.07125 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1299219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299219 -379.86603 -379.86603 -79.440116 115.25437 14.329472 -367.90419 -379.86603 0 1299300 -379.86735 -379.86735 -21.222181 -0.27712676 1.1163298 -64.505747 -379.86735 0 1299400 -379.86738 -379.86738 -1.7100444 -1.1824076 -0.82703746 -3.1206881 -379.86738 0 1299500 -379.86738 -379.86738 1.8328498 2.4035313 2.2921205 0.80289761 -379.86738 0 1299600 -379.86738 -379.86738 -0.04247789 -0.092635686 0.046539752 -0.081337736 -379.86738 0 1299700 -379.86738 -379.86738 -0.028981902 -0.051368754 -0.0055424333 -0.030034519 -379.86738 0 1299800 -379.86738 -379.86738 -0.0040951089 -0.0034425359 -0.0040086114 -0.0048341795 -379.86738 0 1299900 -379.86738 -379.86738 -0.0016982138 0.004053299 -0.0043513714 -0.0047965689 -379.86738 0 1300000 -379.86738 -379.86738 7.9797176e-07 -9.7175057e-07 -1.0131731e-06 4.3788389e-06 -379.86738 0 1300091 -379.86738 -379.86738 3.6053405e-08 1.8443853e-08 5.6841941e-08 3.2874421e-08 -379.86738 0 Loop time of 1.89136 on 1 procs for 872 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.866034922 -379.867380884 -379.867380884 Force two-norm initial, final = 0.354699 6.93905e-11 Force max component initial, final = 0.321465 4.96557e-11 Final line search alpha, max atom move = 1 4.96557e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.668 | 1.668 | 1.668 | 0.0 | 88.19 Neigh | 0.067376 | 0.067376 | 0.067376 | 0.0 | 3.56 Comm | 0.03619 | 0.03619 | 0.03619 | 0.0 | 1.91 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.05 Other | | 0.1186 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 1300091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300091 -379.9645 -379.9645 -31.00361 289.21658 20.726089 -402.9535 -379.9645 0 1300100 -379.96542 -379.96542 -142.86089 -75.494981 -220.1327 -132.95499 -379.96542 0 1300200 -379.96587 -379.96587 5.1595023 2.5985246 19.407106 -6.5271239 -379.96587 0 1300300 -379.96588 -379.96588 -1.1870379 0.25235266 -1.8624161 -1.9510502 -379.96588 0 1300400 -379.96588 -379.96588 0.76989612 0.9314777 0.70480289 0.67340778 -379.96588 0 1300500 -379.96588 -379.96588 -0.53418221 -0.27586969 -0.63427713 -0.69239982 -379.96588 0 1300600 -379.96588 -379.96588 -0.00034190162 0.0019284363 -0.00076133977 -0.0021928014 -379.96588 0 1300601 -379.96588 -379.96588 0.0086547092 0.0084150484 -0.001757994 0.019307073 -379.96588 0 Loop time of 0.938825 on 1 procs for 510 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 = -379.964500271 -379.965878732 -379.965878732 Force two-norm initial, final = 0.44825 1.89593e-05 Force max component initial, final = 0.352022 1.68696e-05 Final line search alpha, max atom move = 1 1.68696e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80419 | 0.80419 | 0.80419 | 0.0 | 85.66 Neigh | 0.054821 | 0.054821 | 0.054821 | 0.0 | 5.84 Comm | 0.021799 | 0.021799 | 0.021799 | 0.0 | 2.32 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.05 Other | | 0.05737 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 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 : 1300601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300601 -380.07059 -380.07059 46.902885 490.3731 -2.8596668 -346.80478 -380.07059 0 1300700 -380.07151 -380.07151 15.574878 10.790204 15.075071 20.859359 -380.07151 0 1300800 -380.07153 -380.07153 -7.449166 -11.299694 -4.4074894 -6.6403146 -380.07153 0 1300900 -380.07153 -380.07153 1.1820382 1.0285196 2.1311607 0.38643431 -380.07153 0 1301000 -380.07153 -380.07153 0.14804468 0.15972136 0.16188392 0.12252876 -380.07153 0 1301100 -380.07153 -380.07153 -0.021192391 0.063028645 -0.048604496 -0.078001322 -380.07153 0 1301200 -380.07153 -380.07153 -0.0011347733 -0.0079953476 -0.0059002058 0.010491233 -380.07153 0 1301300 -380.07153 -380.07153 0.0038796567 0.01085126 -0.013384474 0.014172183 -380.07153 0 1301400 -380.07153 -380.07153 -8.2340913e-05 1.0960621e-05 -0.00017350664 -8.4476725e-05 -380.07153 0 1301500 -380.07153 -380.07153 -1.2552112e-09 -5.7233824e-08 5.1609966e-08 1.8582246e-09 -380.07153 0 1301582 -380.07153 -380.07153 -4.7203184e-09 -7.8849519e-09 -6.3186091e-09 4.2605718e-11 -380.07153 0 Loop time of 1.81211 on 1 procs for 981 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 = -380.07058554 -380.071531915 -380.071531915 Force two-norm initial, final = 0.533236 9.14591e-12 Force max component initial, final = 0.428334 6.88492e-12 Final line search alpha, max atom move = 1 6.88492e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5643 | 1.5643 | 1.5643 | 0.0 | 86.32 Neigh | 0.091329 | 0.091329 | 0.091329 | 0.0 | 5.04 Comm | 0.042622 | 0.042622 | 0.042622 | 0.0 | 2.35 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.05 Other | | 0.1127 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 Neighbor list builds = 133 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 : 1301582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301582 -380.17176 -380.17176 60.257909 513.70216 -81.886815 -251.04162 -380.17176 0 1301600 -380.17219 -380.17219 65.064417 120.07912 106.89779 -31.783659 -380.17219 0 1301700 -380.17225 -380.17225 5.0107317 0.35092542 9.9281147 4.7531549 -380.17225 0 1301800 -380.17225 -380.17225 -0.6639388 -0.72009212 -1.0821098 -0.18961443 -380.17225 0 1301900 -380.17225 -380.17225 -3.8706375e-06 0.0026333907 0.0017657187 -0.0044107212 -380.17225 0 1302000 -380.17225 -380.17225 -0.0001907959 -0.00026066251 -0.00010907263 -0.00020265256 -380.17225 0 1302100 -380.17225 -380.17225 -3.1013016e-07 -3.6967528e-07 -2.8781869e-07 -2.7289652e-07 -380.17225 0 1302175 -380.17225 -380.17225 7.0693349e-09 4.9679192e-09 8.6106699e-09 7.6294156e-09 -380.17225 0 Loop time of 1.08473 on 1 procs for 593 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.171755621 -380.172253845 -380.172253845 Force two-norm initial, final = 0.509132 1.28149e-11 Force max component initial, final = 0.448695 7.52227e-12 Final line search alpha, max atom move = 1 7.52227e-12 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95632 | 0.95632 | 0.95632 | 0.0 | 88.16 Neigh | 0.033956 | 0.033956 | 0.033956 | 0.0 | 3.13 Comm | 0.024326 | 0.024326 | 0.024326 | 0.0 | 2.24 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.06 Other | | 0.06937 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1302175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302175 -380.25858 -380.25858 49.888874 428.15084 -148.94859 -129.53563 -380.25858 0 1302200 -380.25874 -380.25874 -9.50575 -23.393093 23.049901 -28.174059 -380.25874 0 1302300 -380.25876 -380.25876 -0.57599797 -0.61320198 -0.15493428 -0.95985766 -380.25876 0 1302400 -380.25876 -380.25876 -0.33569937 -0.57016551 0.060100556 -0.49703316 -380.25876 0 1302500 -380.25876 -380.25876 -0.018350502 0.0022583615 -0.063118043 0.0058081758 -380.25876 0 1302600 -380.25876 -380.25876 -0.00080312927 0.0022704619 -0.0039431145 -0.00073673515 -380.25876 0 1302700 -380.25876 -380.25876 -0.00063663908 -0.0012733888 -0.00023580419 -0.00040072427 -380.25876 0 1302800 -380.25876 -380.25876 0.00024201212 -0.00010316924 0.00083946658 -1.0260967e-05 -380.25876 0 1302900 -380.25876 -380.25876 1.8674327e-06 3.6058734e-05 3.673816e-05 -6.7194596e-05 -380.25876 0 1303000 -380.25876 -380.25876 1.3908806e-08 1.043015e-08 2.0508613e-08 1.0787653e-08 -380.25876 0 1303041 -380.25876 -380.25876 -5.293418e-09 -9.5942507e-09 -6.5203387e-09 2.3433552e-10 -380.25876 0 Loop time of 1.51968 on 1 procs for 866 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 = -380.258576394 -380.258755997 -380.258755997 Force two-norm initial, final = 0.413383 1.0962e-11 Force max component initial, final = 0.373973 8.37786e-12 Final line search alpha, max atom move = 1 8.37786e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3711 | 1.3711 | 1.3711 | 0.0 | 90.22 Neigh | 0.01672 | 0.01672 | 0.01672 | 0.0 | 1.10 Comm | 0.032697 | 0.032697 | 0.032697 | 0.0 | 2.15 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.06 Other | | 0.0981 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1303041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303041 -380.3257 -380.3257 54.507776 364.93204 -153.3478 -48.060912 -380.3257 0 1303100 -380.32577 -380.32577 -4.3317449 0.11220815 -6.5484602 -6.5589826 -380.32577 0 1303200 -380.32577 -380.32577 0.16343031 -0.65902856 0.03284095 1.1164785 -380.32577 0 1303300 -380.32577 -380.32577 -0.061286221 -0.24623679 0.086125189 -0.02374706 -380.32577 0 1303400 -380.32577 -380.32577 0.005773887 0.011495719 0.0051012792 0.00072466323 -380.32577 0 1303462 -380.32577 -380.32577 -0.075420377 -0.084908049 -0.070942168 -0.070410915 -380.32577 0 Loop time of 0.865229 on 1 procs for 421 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.325702526 -380.325767769 -380.325767769 Force two-norm initial, final = 0.348495 0.000114684 Force max component initial, final = 0.31876 7.4149e-05 Final line search alpha, max atom move = 1 7.4149e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78878 | 0.78878 | 0.78878 | 0.0 | 91.16 Neigh | 0.0058627 | 0.0058627 | 0.0058627 | 0.0 | 0.68 Comm | 0.023911 | 0.023911 | 0.023911 | 0.0 | 2.76 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.05 Other | | 0.04614 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 1303462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303462 -380.37212 -380.37212 43.526142 292.91963 -121.02297 -41.31824 -380.37212 0 1303500 -380.37215 -380.37215 4.087495 -0.1056686 7.6684355 4.6997181 -380.37215 0 1303600 -380.37216 -380.37216 -0.63228134 0.20902215 -0.38699649 -1.7188697 -380.37216 0 1303700 -380.37216 -380.37216 -0.019739644 -0.029357902 -0.020593406 -0.0092676237 -380.37216 0 1303800 -380.37216 -380.37216 0.00072490788 0.0018840123 0.0018113075 -0.0015205962 -380.37216 0 1303900 -380.37216 -380.37216 2.9813593e-05 0.00030923317 9.4068647e-06 -0.00022919926 -380.37216 0 1304000 -380.37216 -380.37216 2.7419029e-09 -4.6339486e-07 3.6282774e-07 1.0879283e-07 -380.37216 0 1304100 -380.37216 -380.37216 9.4794275e-09 3.5530916e-08 -3.3004747e-09 -3.7921582e-09 -380.37216 0 1304129 -380.37216 -380.37216 -4.2194187e-09 7.7500115e-10 -7.0716412e-09 -6.361616e-09 -380.37216 0 Loop time of 1.23704 on 1 procs for 667 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 = -380.37211662 -380.37215537 -380.37215537 Force two-norm initial, final = 0.279223 9.24676e-12 Force max component initial, final = 0.255867 6.17809e-12 Final line search alpha, max atom move = 1 6.17809e-12 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1135 | 1.1135 | 1.1135 | 0.0 | 90.01 Neigh | 0.002557 | 0.002557 | 0.002557 | 0.0 | 0.21 Comm | 0.024509 | 0.024509 | 0.024509 | 0.0 | 1.98 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.06 Other | | 0.09565 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 1304129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304129 -380.39895 -380.39895 19.436804 188.49822 -72.52138 -57.666428 -380.39895 0 1304200 -380.39897 -380.39897 0.17453912 -0.040263822 2.7951941 -2.2313129 -380.39897 0 1304300 -380.39897 -380.39897 -0.1360158 -0.22179677 0.018683793 -0.20493442 -380.39897 0 1304400 -380.39897 -380.39897 -0.006581213 -0.0053534898 -0.0086172991 -0.0057728502 -380.39897 0 1304500 -380.39897 -380.39897 -2.0363782e-06 -0.00037640894 0.0003584189 1.1880905e-05 -380.39897 0 1304513 -380.39897 -380.39897 -8.7047189e-07 -6.4145179e-05 -7.3810771e-05 0.00013534453 -380.39897 0 Loop time of 0.758697 on 1 procs for 384 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 = -380.398945161 -380.39896706 -380.39896706 Force two-norm initial, final = 0.183551 1.49986e-07 Force max component initial, final = 0.164658 1.18234e-07 Final line search alpha, max atom move = 1 1.18234e-07 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67447 | 0.67447 | 0.67447 | 0.0 | 88.90 Neigh | 0.0065122 | 0.0065122 | 0.0065122 | 0.0 | 0.86 Comm | 0.032859 | 0.032859 | 0.032859 | 0.0 | 4.33 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.06 Other | | 0.04429 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1304513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304513 -380.40724 -380.40724 2.7949409 66.800167 -14.921119 -43.494226 -380.40724 0 1304600 -380.40724 -380.40724 0.50297711 0.22717444 0.17094012 1.1108168 -380.40724 0 1304700 -380.40724 -380.40724 0.074776342 0.1728786 -0.0039050253 0.055355451 -380.40724 0 1304800 -380.40724 -380.40724 0.13115818 0.21623567 -0.016271151 0.19351003 -380.40724 0 1304900 -380.40724 -380.40724 -1.2628248e-05 -5.323571e-05 6.1913454e-05 -4.6562489e-05 -380.40724 0 1305000 -380.40724 -380.40724 -5.92847e-06 -1.1749458e-05 -4.8540242e-06 -1.1819278e-06 -380.40724 0 1305100 -380.40724 -380.40724 -5.1606747e-08 -7.4912288e-08 -8.8991539e-08 9.0835856e-09 -380.40724 0 1305180 -380.40724 -380.40724 -2.3938094e-09 -4.6820789e-09 -3.390418e-09 8.9106868e-10 -380.40724 0 Loop time of 1.20388 on 1 procs for 667 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 = -380.407236165 -380.407243235 -380.407243235 Force two-norm initial, final = 0.0709809 6.73481e-12 Force max component initial, final = 0.0583523 4.08975e-12 Final line search alpha, max atom move = 1 4.08975e-12 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0943 | 1.0943 | 1.0943 | 0.0 | 90.90 Neigh | 0.001354 | 0.001354 | 0.001354 | 0.0 | 0.11 Comm | 0.032512 | 0.032512 | 0.032512 | 0.0 | 2.70 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.06 Other | | 0.07483 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1305180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305180 -380.39737 -380.39737 -1.1783852 -50.713664 45.250483 1.9280254 -380.39737 0 1305200 -380.39738 -380.39738 -0.60290943 0.61990609 -0.96784462 -1.4607898 -380.39738 0 1305300 -380.39738 -380.39738 -0.61298852 0.2312831 -0.9605141 -1.1097346 -380.39738 0 1305400 -380.39738 -380.39738 0.00721573 -0.019888602 0.013773087 0.027762705 -380.39738 0 1305500 -380.39738 -380.39738 3.4474097e-05 0.00073939218 -0.0011328904 0.00049692052 -380.39738 0 1305600 -380.39738 -380.39738 4.5281561e-08 3.5456931e-08 5.7311903e-08 4.307585e-08 -380.39738 0 1305700 -380.39738 -380.39738 1.5875e-08 1.6562351e-08 -8.959574e-09 4.0022223e-08 -380.39738 0 1305796 -380.39738 -380.39738 1.9581691e-11 -2.493311e-09 -1.5648874e-09 4.1169435e-09 -380.39738 0 Loop time of 1.05714 on 1 procs for 616 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 = -380.397373782 -380.397378082 -380.397378082 Force two-norm initial, final = 0.0595258 4.72799e-12 Force max component initial, final = 0.0443001 3.59628e-12 Final line search alpha, max atom move = 1 3.59628e-12 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96351 | 0.96351 | 0.96351 | 0.0 | 91.14 Neigh | 0.0017171 | 0.0017171 | 0.0017171 | 0.0 | 0.16 Comm | 0.022603 | 0.022603 | 0.022603 | 0.0 | 2.14 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.06 Other | | 0.06853 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 1305796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305796 -380.36917 -380.36917 -0.30770658 -161.32403 99.449654 60.951256 -380.36917 0 1305800 -380.36919 -380.36919 10.798222 45.625094 -3.4193691 -9.8110598 -380.36919 0 1305900 -380.3692 -380.3692 0.27115747 -0.20136984 -0.30263469 1.3174769 -380.3692 0 1306000 -380.3692 -380.3692 -1.1699116 -0.064668673 -2.6221941 -0.82287208 -380.3692 0 1306100 -380.3692 -380.3692 0.0055732654 0.012663927 0.0255174 -0.02146153 -380.3692 0 1306200 -380.3692 -380.3692 -0.00034753899 0.0037104559 0.002096266 -0.0068493388 -380.3692 0 1306300 -380.3692 -380.3692 2.2022626e-07 1.9701647e-07 -7.2223361e-08 5.3588568e-07 -380.3692 0 1306326 -380.3692 -380.3692 -1.0912029e-06 -9.1031018e-07 -1.3605882e-06 -1.0027101e-06 -380.3692 0 Loop time of 0.933856 on 1 procs for 530 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 = -380.369171304 -380.36919787 -380.36919787 Force two-norm initial, final = 0.17412 1.76281e-09 Force max component initial, final = 0.140922 1.18842e-09 Final line search alpha, max atom move = 1 1.18842e-09 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84782 | 0.84782 | 0.84782 | 0.0 | 90.79 Neigh | 0.0038571 | 0.0038571 | 0.0038571 | 0.0 | 0.41 Comm | 0.019953 | 0.019953 | 0.019953 | 0.0 | 2.14 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.06 Other | | 0.06152 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306326 -380.32177 -380.32177 15.447054 -232.99223 143.74005 135.59334 -380.32177 0 1306400 -380.32185 -380.32185 -8.0658256 -6.6926156 -12.694057 -4.8108041 -380.32185 0 1306500 -380.32185 -380.32185 0.017353322 0.077822308 0.038264799 -0.06402714 -380.32185 0 1306600 -380.32185 -380.32185 -0.40639115 -0.51716849 -0.28352539 -0.41847959 -380.32185 0 1306700 -380.32185 -380.32185 -0.0059051871 0.010424141 -0.0063790393 -0.021760663 -380.32185 0 1306800 -380.32185 -380.32185 0.011370526 0.0019705914 0.019894283 0.012246703 -380.32185 0 1306865 -380.32185 -380.32185 0.00076352494 0.00047799389 0.0010557006 0.00075688033 -380.32185 0 Loop time of 0.922548 on 1 procs for 539 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.321767364 -380.321847523 -380.321847523 Force two-norm initial, final = 0.267541 1.34807e-06 Force max component initial, final = 0.203527 9.22091e-07 Final line search alpha, max atom move = 1 9.22091e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8292 | 0.8292 | 0.8292 | 0.0 | 89.88 Neigh | 0.014217 | 0.014217 | 0.014217 | 0.0 | 1.54 Comm | 0.019823 | 0.019823 | 0.019823 | 0.0 | 2.15 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.06 Other | | 0.05867 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 1306865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306865 -380.25447 -380.25447 37.9505 -281.47405 166.11864 229.20691 -380.25447 0 1306900 -380.25466 -380.25466 -3.5422026 -10.099734 5.7138858 -6.2407596 -380.25466 0 1307000 -380.25468 -380.25468 5.9320066 6.5959883 4.5946135 6.6054179 -380.25468 0 1307100 -380.25468 -380.25468 -1.4383267 0.30204738 -1.0619957 -3.5550318 -380.25468 0 1307200 -380.25468 -380.25468 -0.48439269 -0.4118981 -0.51862266 -0.52265731 -380.25468 0 1307300 -380.25468 -380.25468 0.02950277 0.04348238 0.018390656 0.026635274 -380.25468 0 1307400 -380.25468 -380.25468 -0.0023582763 -0.0040982787 -0.0017371559 -0.0012393943 -380.25468 0 1307435 -380.25468 -380.25468 -0.00027539678 -0.0051674216 -0.00029123084 0.0046324621 -380.25468 0 Loop time of 0.996062 on 1 procs for 570 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.254473095 -380.254677344 -380.254677344 Force two-norm initial, final = 0.350798 6.14461e-06 Force max component initial, final = 0.245882 4.51518e-06 Final line search alpha, max atom move = 1 4.51518e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90162 | 0.90162 | 0.90162 | 0.0 | 90.52 Neigh | 0.0074785 | 0.0074785 | 0.0074785 | 0.0 | 0.75 Comm | 0.021333 | 0.021333 | 0.021333 | 0.0 | 2.14 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.07 Other | | 0.06477 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 1307435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307435 -380.16872 -380.16872 36.433892 -365.96805 142.7416 332.52814 -380.16872 0 1307500 -380.16919 -380.16919 2.1888275 2.3621505 23.563891 -19.359559 -380.16919 0 1307600 -380.1692 -380.1692 -0.28338659 -0.45703266 -0.7267873 0.33366019 -380.1692 0 1307700 -380.1692 -380.1692 -0.11713859 -0.17219273 -0.10737182 -0.071851204 -380.1692 0 1307800 -380.1692 -380.1692 -0.00043571475 -0.0001187239 -7.235878e-05 -0.0011160616 -380.1692 0 1307900 -380.1692 -380.1692 6.3475523e-07 -2.8444531e-06 -1.4158169e-06 6.1645357e-06 -380.1692 0 1308000 -380.1692 -380.1692 -4.1664195e-09 -1.6802103e-08 1.2582746e-08 -8.2799018e-09 -380.1692 0 1308029 -380.1692 -380.1692 -1.0024828e-09 -7.9738932e-09 5.2574187e-09 -2.9097385e-10 -380.1692 0 Loop time of 1.15513 on 1 procs for 594 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 = -380.168718186 -380.169199636 -380.169199636 Force two-norm initial, final = 0.454574 8.46564e-12 Force max component initial, final = 0.319701 6.96798e-12 Final line search alpha, max atom move = 1 6.96798e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0005 | 1.0005 | 1.0005 | 0.0 | 86.61 Neigh | 0.040205 | 0.040205 | 0.040205 | 0.0 | 3.48 Comm | 0.034462 | 0.034462 | 0.034462 | 0.0 | 2.98 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.05 Other | | 0.07921 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 1308029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308029 -380.06927 -380.06927 0.79012183 -467.35204 67.015295 402.70711 -380.06927 0 1308100 -380.07009 -380.07009 -0.99170867 -3.6203815 15.943179 -15.297923 -380.07009 0 1308200 -380.07011 -380.07011 0.90803291 2.6366882 -0.90553938 0.99294988 -380.07011 0 1308300 -380.07011 -380.07011 0.047728601 0.0661247 0.0095431998 0.067517905 -380.07011 0 1308400 -380.07011 -380.07011 0.002256263 0.0017991784 0.0026551645 0.0023144462 -380.07011 0 1308500 -380.07011 -380.07011 2.0021896e-06 1.7351235e-06 2.394508e-06 1.8769372e-06 -380.07011 0 1308600 -380.07011 -380.07011 -1.9081559e-08 -2.7835753e-08 -1.9469523e-08 -9.9394024e-09 -380.07011 0 1308660 -380.07011 -380.07011 -3.1826316e-09 -5.288781e-09 -2.3897678e-09 -1.869346e-09 -380.07011 0 Loop time of 1.37299 on 1 procs for 631 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 = -380.06926748 -380.070112296 -380.070112296 Force two-norm initial, final = 0.550305 9.25104e-12 Force max component initial, final = 0.408281 4.62184e-12 Final line search alpha, max atom move = 1 4.62184e-12 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1508 | 1.1508 | 1.1508 | 0.0 | 83.82 Neigh | 0.11471 | 0.11471 | 0.11471 | 0.0 | 8.35 Comm | 0.035491 | 0.035491 | 0.035491 | 0.0 | 2.58 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.05 Other | | 0.07108 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1308660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308660 -379.96462 -379.96462 4.2520511 -418.89003 2.0375719 429.60861 -379.96462 0 1308700 -379.9657 -379.9657 74.894219 99.654612 52.377235 72.65081 -379.9657 0 1308800 -379.96573 -379.96573 5.3656007 6.1295714 8.0966511 1.8705794 -379.96573 0 1308900 -379.96574 -379.96574 -2.3504979 -1.3614542 -3.690477 -1.9995625 -379.96574 0 1309000 -379.96574 -379.96574 -0.26824071 -1.4608482 0.79832518 -0.14219914 -379.96574 0 1309100 -379.96574 -379.96574 -0.029058237 0.041928104 -0.025629275 -0.10347354 -379.96574 0 1309200 -379.96574 -379.96574 -0.0073676925 0.0089130721 0.00061901419 -0.031635164 -379.96574 0 1309300 -379.96574 -379.96574 -0.00081217327 -0.00011127884 0.00031477218 -0.0026400132 -379.96574 0 1309400 -379.96574 -379.96574 -3.9239342e-08 6.6022616e-06 9.0260921e-08 -6.8102406e-06 -379.96574 0 1309500 -379.96574 -379.96574 -4.135294e-08 -4.5657499e-08 -3.2477723e-08 -4.5923597e-08 -379.96574 0 1309501 -379.96574 -379.96574 2.3774963e-08 6.8101695e-08 2.411931e-08 -2.0896117e-08 -379.96574 0 Loop time of 1.50077 on 1 procs for 841 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 = -379.964624564 -379.965735706 -379.965735706 Force two-norm initial, final = 0.536213 8.08752e-11 Force max component initial, final = 0.375314 5.95119e-11 Final line search alpha, max atom move = 1 5.95119e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3287 | 1.3287 | 1.3287 | 0.0 | 88.54 Neigh | 0.043911 | 0.043911 | 0.043911 | 0.0 | 2.93 Comm | 0.033057 | 0.033057 | 0.033057 | 0.0 | 2.20 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.06 Other | | 0.09393 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 1309501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309501 -379.86535 -379.86535 55.519705 -260.83937 -10.554427 437.95291 -379.86535 0 1309600 -379.8666 -379.8666 -10.395082 -13.393754 -7.6471806 -10.14431 -379.8666 0 1309700 -379.86661 -379.86661 0.04698167 -0.085867854 0.14837574 0.078437126 -379.86661 0 1309800 -379.86661 -379.86661 0.036265016 0.047150274 0.029771315 0.031873458 -379.86661 0 1309900 -379.86661 -379.86661 0.00026906268 0.00043603918 0.00021790628 0.00015324259 -379.86661 0 1310000 -379.86661 -379.86661 4.5721549e-06 -7.0568476e-06 1.6900615e-05 3.8726969e-06 -379.86661 0 1310100 -379.86661 -379.86661 -2.21758e-07 -1.437179e-07 -2.1903563e-07 -3.0252047e-07 -379.86661 0 1310153 -379.86661 -379.86661 -1.0435569e-09 1.6299698e-09 -8.4143571e-09 3.6537164e-09 -379.86661 0 Loop time of 1.28377 on 1 procs for 652 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 = -379.865348776 -379.866605328 -379.866605328 Force two-norm initial, final = 0.461654 9.12932e-12 Force max component initial, final = 0.382615 7.35169e-12 Final line search alpha, max atom move = 1 7.35169e-12 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1121 | 1.1121 | 1.1121 | 0.0 | 86.63 Neigh | 0.04669 | 0.04669 | 0.04669 | 0.0 | 3.64 Comm | 0.029145 | 0.029145 | 0.029145 | 0.0 | 2.27 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.06 Other | | 0.09487 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310153 -379.7805 -379.7805 79.124541 -169.95575 3.6991896 403.63019 -379.7805 0 1310200 -379.78157 -379.78157 -16.29658 -30.75332 0.98942761 -19.125848 -379.78157 0 1310300 -379.78158 -379.78158 2.0208754 2.3037633 2.649973 1.10889 -379.78158 0 1310400 -379.78159 -379.78159 2.3864019 2.6219428 3.1476076 1.3896553 -379.78159 0 1310500 -379.78159 -379.78159 1.6856233 1.3188202 1.6595186 2.0785312 -379.78159 0 1310600 -379.78159 -379.78159 -0.14917224 -0.80156465 0.96240995 -0.60836202 -379.78159 0 1310648 -379.78159 -379.78159 -0.020189686 -0.011816061 -0.068516945 0.019763949 -379.78159 0 Loop time of 0.901758 on 1 procs for 495 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 = -379.780498981 -379.781588053 -379.781588053 Force two-norm initial, final = 0.39844 7.71202e-05 Force max component initial, final = 0.352659 5.98711e-05 Final line search alpha, max atom move = 1 5.98711e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79627 | 0.79627 | 0.79627 | 0.0 | 88.30 Neigh | 0.02637 | 0.02637 | 0.02637 | 0.0 | 2.92 Comm | 0.020406 | 0.020406 | 0.020406 | 0.0 | 2.26 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.06 Other | | 0.05801 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1310648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310648 -379.71396 -379.71396 15.795807 -274.42764 17.39071 304.42435 -379.71396 0 1310700 -379.71453 -379.71453 7.9751869 25.776673 -4.8276571 2.9765446 -379.71453 0 1310800 -379.71454 -379.71454 -1.2546885 -3.0028678 -5.3285599 4.5673622 -379.71454 0 1310900 -379.71455 -379.71455 -0.88694137 -0.36467622 0.028780389 -2.3249283 -379.71455 0 1311000 -379.71455 -379.71455 0.0082621713 -0.024381485 -0.026001778 0.075169777 -379.71455 0 1311100 -379.71455 -379.71455 -0.0096049452 0.028108242 -0.023879481 -0.033043597 -379.71455 0 1311200 -379.71455 -379.71455 -0.0016649019 -0.0070329212 0.0001334808 0.0019047346 -379.71455 0 1311300 -379.71455 -379.71455 -0.00016839356 -0.00027489903 0.00049022997 -0.00072051162 -379.71455 0 1311312 -379.71455 -379.71455 -6.7462916e-05 -6.3242323e-05 -9.7550479e-05 -4.1595946e-05 -379.71455 0 Loop time of 1.24493 on 1 procs for 664 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 = -379.713957856 -379.714547171 -379.714547171 Force two-norm initial, final = 0.366753 2.57756e-07 Force max component initial, final = 0.26601 8.52425e-08 Final line search alpha, max atom move = 1 8.52425e-08 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0895 | 1.0895 | 1.0895 | 0.0 | 87.52 Neigh | 0.048828 | 0.048828 | 0.048828 | 0.0 | 3.92 Comm | 0.027996 | 0.027996 | 0.027996 | 0.0 | 2.25 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.06 Other | | 0.07771 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1311312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311312 -379.66621 -379.66621 -18.37984 -298.96899 23.956118 219.87336 -379.66621 0 1311400 -379.66647 -379.66647 0.71442686 -1.9428767 2.3954693 1.6906879 -379.66647 0 1311500 -379.66647 -379.66647 0.21048033 1.1137121 -0.60744039 0.12516931 -379.66647 0 1311600 -379.66647 -379.66647 0.57184917 -0.1477158 0.8935878 0.9696755 -379.66647 0 1311700 -379.66647 -379.66647 0.17118431 0.27953048 -0.099523303 0.33354574 -379.66647 0 1311800 -379.66647 -379.66647 0.0069316185 -0.036526907 -0.0069776148 0.064299377 -379.66647 0 1311900 -379.66647 -379.66647 -0.0012282145 -0.0022754571 0.017296887 -0.018706074 -379.66647 0 1311902 -379.66647 -379.66647 0.0026056744 0.0045948931 -7.3776701e-05 0.0032959068 -379.66647 0 Loop time of 1.07273 on 1 procs for 590 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 = -379.666214471 -379.666473015 -379.666473015 Force two-norm initial, final = 0.328122 6.63802e-06 Force max component initial, final = 0.261257 4.01605e-06 Final line search alpha, max atom move = 1 4.01605e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9518 | 0.9518 | 0.9518 | 0.0 | 88.73 Neigh | 0.026418 | 0.026418 | 0.026418 | 0.0 | 2.46 Comm | 0.023759 | 0.023759 | 0.023759 | 0.0 | 2.21 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.06 Other | | 0.06997 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 1311902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311902 -379.63999 -379.63999 15.130575 -148.02205 20.725034 172.68874 -379.63999 0 1312000 -379.6401 -379.6401 0.024137547 0.15788597 -0.3250456 0.23957227 -379.6401 0 1312100 -379.6401 -379.6401 -0.17386807 -0.14360715 -0.019899477 -0.35809757 -379.6401 0 1312200 -379.6401 -379.6401 -0.017705377 -0.11846302 -0.034607803 0.099954693 -379.6401 0 1312300 -379.6401 -379.6401 -0.021000765 -0.094681543 0.020820458 0.010858792 -379.6401 0 1312400 -379.6401 -379.6401 -0.00022158091 -0.00049573266 -0.0003191835 0.00015017342 -379.6401 0 1312500 -379.6401 -379.6401 -0.00021482256 3.8259143e-05 -0.00083090575 0.00014817893 -379.6401 0 1312600 -379.6401 -379.6401 -3.428531e-06 -4.8478104e-06 -2.9624579e-06 -2.4753246e-06 -379.6401 0 1312700 -379.6401 -379.6401 -4.0734412e-08 -7.7033278e-08 -2.9831641e-08 -1.5338317e-08 -379.6401 0 1312761 -379.6401 -379.6401 6.7284014e-09 2.5486764e-09 7.6893762e-09 9.9471516e-09 -379.6401 0 Loop time of 1.51534 on 1 procs for 859 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 = -379.639992793 -379.640099215 -379.640099215 Force two-norm initial, final = 0.201081 1.24967e-11 Force max component initial, final = 0.150909 8.69198e-12 Final line search alpha, max atom move = 1 8.69198e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3632 | 1.3632 | 1.3632 | 0.0 | 89.96 Neigh | 0.017358 | 0.017358 | 0.017358 | 0.0 | 1.15 Comm | 0.033271 | 0.033271 | 0.033271 | 0.0 | 2.20 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.06 Other | | 0.1004 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5790 ave 5790 max 5790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 1312761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312761 -379.63788 -379.63788 60.804784 49.250337 9.7784668 123.38555 -379.63788 0 1312800 -379.63791 -379.63791 6.5257559 5.0013576 10.06956 4.5063503 -379.63791 0 1312900 -379.63791 -379.63791 0.012621945 -0.2083375 -0.13444196 0.3806453 -379.63791 0 1312949 -379.63791 -379.63791 0.001030811 0.0052478763 0.0061810476 -0.0083364908 -379.63791 0 Loop time of 0.333813 on 1 procs for 188 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 = -379.637875543 -379.637907784 -379.637907784 Force two-norm initial, final = 0.117106 2.58126e-05 Force max component initial, final = 0.107827 7.28529e-06 Final line search alpha, max atom move = 1 7.28529e-06 Iterations, force evaluations = 188 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29537 | 0.29537 | 0.29537 | 0.0 | 88.48 Neigh | 0.0090897 | 0.0090897 | 0.0090897 | 0.0 | 2.72 Comm | 0.0075624 | 0.0075624 | 0.0075624 | 0.0 | 2.27 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.01 Modify | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.05 Other | | 0.02158 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5782 ave 5782 max 5782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1312949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312949 -379.66029 -379.66029 86.067259 212.31803 5.1809121 40.702834 -379.66029 0 1313000 -379.66034 -379.66034 1.884854 4.8165892 1.3282231 -0.49025035 -379.66034 0 1313100 -379.66034 -379.66034 -0.030329311 -0.014713549 -0.11175199 0.035477608 -379.66034 0 1313200 -379.66034 -379.66034 -0.012880665 -0.023301881 -0.0040849594 -0.011255154 -379.66034 0 1313300 -379.66034 -379.66034 -0.00013595315 -0.00010298396 -9.9910828e-05 -0.00020496468 -379.66034 0 1313400 -379.66034 -379.66034 1.799781e-08 6.8498504e-08 2.2374684e-08 -3.6879758e-08 -379.66034 0 1313449 -379.66034 -379.66034 -1.5238004e-09 9.9181598e-10 2.7727708e-09 -8.335988e-09 -379.66034 0 Loop time of 0.834941 on 1 procs for 500 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 = -379.660292736 -379.660343308 -379.660343308 Force two-norm initial, final = 0.190812 1.22315e-11 Force max component initial, final = 0.185556 7.28567e-12 Final line search alpha, max atom move = 1 7.28567e-12 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75606 | 0.75606 | 0.75606 | 0.0 | 90.55 Neigh | 0.0057881 | 0.0057881 | 0.0057881 | 0.0 | 0.69 Comm | 0.017993 | 0.017993 | 0.017993 | 0.0 | 2.16 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.06 Other | | 0.05449 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 1313449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313449 -379.70629 -379.70629 44.307864 230.63495 9.1274466 -106.8388 -379.70629 0 1313500 -379.70661 -379.70661 -0.85118062 -0.80014827 -3.2811136 1.5277201 -379.70661 0 1313600 -379.70661 -379.70661 2.4202429 -0.13943863 2.5598188 4.8403484 -379.70661 0 1313700 -379.70661 -379.70661 0.12008082 0.17718591 0.29780975 -0.11475319 -379.70661 0 1313800 -379.70661 -379.70661 -0.089700609 -0.33433665 -0.15902961 0.22426443 -379.70661 0 1313900 -379.70661 -379.70661 -0.0079891664 0.026816177 -0.022285292 -0.028498384 -379.70661 0 1314000 -379.70661 -379.70661 2.9616683e-05 -4.1814716e-05 -4.3515517e-05 0.00017418028 -379.70661 0 1314100 -379.70661 -379.70661 -1.1346864e-06 5.4664453e-06 2.6298557e-06 -1.150036e-05 -379.70661 0 1314200 -379.70661 -379.70661 -1.9862065e-07 -1.9461699e-07 -1.9985345e-07 -2.0139153e-07 -379.70661 0 1314300 -379.70661 -379.70661 -5.2557179e-09 5.7837521e-09 -1.4846629e-08 -6.7042764e-09 -379.70661 0 1314360 -379.70661 -379.70661 -3.6560514e-09 -4.424989e-09 -3.2907846e-09 -3.2523807e-09 -379.70661 0 Loop time of 1.5567 on 1 procs for 911 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 = -379.706288304 -379.7066133 -379.7066133 Force two-norm initial, final = 0.229779 6.18329e-12 Force max component initial, final = 0.201572 3.86682e-12 Final line search alpha, max atom move = 1 3.86682e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3959 | 1.3959 | 1.3959 | 0.0 | 89.67 Neigh | 0.023856 | 0.023856 | 0.023856 | 0.0 | 1.53 Comm | 0.034555 | 0.034555 | 0.034555 | 0.0 | 2.22 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.06 Other | | 0.1012 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1314360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314360 -379.77616 -379.77616 -61.730457 105.07216 14.995302 -305.25883 -379.77616 0 1314400 -379.77719 -379.77719 -105.2334 -71.23016 -104.20347 -140.26656 -379.77719 0 1314500 -379.77727 -379.77727 -1.2162364 0.23612756 -7.3673352 3.4824983 -379.77727 0 1314600 -379.77727 -379.77727 -1.6470139 -0.66028934 -3.3986797 -0.88207276 -379.77727 0 1314700 -379.77727 -379.77727 -0.060685129 -0.056030985 -0.084623983 -0.041400418 -379.77727 0 1314800 -379.77727 -379.77727 -0.00073071153 0.0078889022 -0.006715 -0.0033660368 -379.77727 0 1314900 -379.77727 -379.77727 -1.4542371e-05 4.8238423e-05 -0.00012121749 2.9351957e-05 -379.77727 0 1315000 -379.77727 -379.77727 -4.9911898e-08 -1.0609104e-07 8.099358e-08 -1.2463824e-07 -379.77727 0 1315007 -379.77727 -379.77727 1.08567e-07 -3.3644575e-07 6.7043517e-07 -8.2884207e-09 -379.77727 0 Loop time of 1.14008 on 1 procs for 647 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 = -379.776162756 -379.777269367 -379.777269367 Force two-norm initial, final = 0.299546 6.61877e-10 Force max component initial, final = 0.266782 5.85807e-10 Final line search alpha, max atom move = 1 5.85807e-10 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98896 | 0.98896 | 0.98896 | 0.0 | 86.75 Neigh | 0.050904 | 0.050904 | 0.050904 | 0.0 | 4.46 Comm | 0.026742 | 0.026742 | 0.026742 | 0.0 | 2.35 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.06 Other | | 0.07262 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5774 ave 5774 max 5774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 1315007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315007 -379.86909 -379.86909 -79.44142 163.13314 18.991971 -420.44937 -379.86909 0 1315100 -379.87069 -379.87069 -15.370645 2.9877614 -18.719433 -30.380263 -379.87069 0 1315200 -379.87072 -379.87072 1.4145379 0.27081954 0.15701357 3.8157806 -379.87072 0 1315300 -379.87072 -379.87072 -0.067425397 -0.033578589 -0.077622059 -0.091075543 -379.87072 0 1315400 -379.87072 -379.87072 -0.0011288979 0.00059379164 0.0030381549 -0.0070186401 -379.87072 0 1315500 -379.87072 -379.87072 -0.00010763905 0.00090216457 -8.5350766e-05 -0.0011397309 -379.87072 0 1315600 -379.87072 -379.87072 -0.00080191261 -0.0024713718 -0.001159578 0.001225212 -379.87072 0 1315700 -379.87072 -379.87072 -0.00020291519 -0.00021192932 -0.00032373376 -7.3082484e-05 -379.87072 0 1315800 -379.87072 -379.87072 -3.331543e-07 1.2503004e-07 -6.3088243e-07 -4.936105e-07 -379.87072 0 1315900 -379.87072 -379.87072 9.6319992e-09 -4.7596711e-09 1.9122448e-08 1.4533221e-08 -379.87072 0 1315934 -379.87072 -379.87072 -9.6263622e-09 -4.5753984e-09 -9.4910881e-09 -1.48126e-08 -379.87072 0 Loop time of 1.64913 on 1 procs for 927 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 = -379.869092012 -379.870721859 -379.870721859 Force two-norm initial, final = 0.412539 1.63798e-11 Force max component initial, final = 0.367387 1.29447e-11 Final line search alpha, max atom move = 1 1.29447e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4415 | 1.4415 | 1.4415 | 0.0 | 87.41 Neigh | 0.067968 | 0.067968 | 0.067968 | 0.0 | 4.12 Comm | 0.037455 | 0.037455 | 0.037455 | 0.0 | 2.27 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.06 Other | | 0.101 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 1315934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315934 -379.9771 -379.9771 -15.459977 369.09749 5.2687398 -420.74616 -379.9771 0 1316000 -379.97848 -379.97848 7.6797973 13.013455 4.2969765 5.72896 -379.97848 0 1316100 -379.97853 -379.97853 2.7988962 -0.027096616 2.0534901 6.370295 -379.97853 0 1316200 -379.97853 -379.97853 2.6548485 1.0851337 3.3166773 3.5627344 -379.97853 0 1316300 -379.97853 -379.97853 -0.45464399 -1.2854637 1.6026806 -1.6811488 -379.97853 0 1316400 -379.97853 -379.97853 -0.0018458755 -0.00015873185 0.017987376 -0.023366271 -379.97853 0 1316500 -379.97853 -379.97853 2.270089e-05 5.6079774e-05 4.6268094e-05 -3.42452e-05 -379.97853 0 1316600 -379.97853 -379.97853 9.9553901e-07 4.7343629e-08 1.0559949e-06 1.8832786e-06 -379.97853 0 1316657 -379.97853 -379.97853 1.0202895e-08 3.4270453e-07 -4.1090475e-07 9.8808911e-08 -379.97853 0 Loop time of 1.49143 on 1 procs for 723 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 = -379.977098455 -379.978529613 -379.978529613 Force two-norm initial, final = 0.502659 8.17194e-10 Force max component initial, final = 0.367572 3.58954e-10 Final line search alpha, max atom move = 1 3.58954e-10 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3285 | 1.3285 | 1.3285 | 0.0 | 89.07 Neigh | 0.040704 | 0.040704 | 0.040704 | 0.0 | 2.73 Comm | 0.029159 | 0.029159 | 0.029159 | 0.0 | 1.96 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.05 Other | | 0.09215 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 1316657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316657 -380.08734 -380.08734 37.184647 507.85223 -46.01947 -350.27882 -380.08734 0 1316700 -380.08824 -380.08824 9.8965086 17.129504 -7.8524612 20.412483 -380.08824 0 1316800 -380.08828 -380.08828 2.9153683 2.4094299 5.0017589 1.334916 -380.08828 0 1316900 -380.08828 -380.08828 0.013780725 0.10236746 -0.25244397 0.19141869 -380.08828 0 1317000 -380.08828 -380.08828 -0.0025515951 -0.0036337079 0.0012158891 -0.0052369665 -380.08828 0 1317100 -380.08828 -380.08828 4.7749678e-05 0.00052456664 -0.00033268174 -4.8635862e-05 -380.08828 0 1317115 -380.08828 -380.08828 -3.6731626e-05 -4.5488258e-05 -5.343274e-05 -1.127388e-05 -380.08828 0 Loop time of 0.970191 on 1 procs for 458 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.087340349 -380.088276747 -380.088276747 Force two-norm initial, final = 0.548892 7.46447e-08 Force max component initial, final = 0.44362 4.66794e-08 Final line search alpha, max atom move = 1 4.66794e-08 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84717 | 0.84717 | 0.84717 | 0.0 | 87.32 Neigh | 0.041642 | 0.041642 | 0.041642 | 0.0 | 4.29 Comm | 0.027719 | 0.027719 | 0.027719 | 0.0 | 2.86 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.05 Other | | 0.05309 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1317115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317115 -380.18819 -380.18819 40.892455 468.26905 -110.39515 -235.19653 -380.18819 0 1317200 -380.18863 -380.18863 -0.83295592 -0.51620451 0.40366772 -2.386331 -380.18863 0 1317300 -380.18863 -380.18863 -0.4387334 -0.55070981 -0.75283051 -0.012659898 -380.18863 0 1317400 -380.18863 -380.18863 0.0074531067 0.20234669 0.84099526 -1.0209826 -380.18863 0 1317500 -380.18863 -380.18863 -0.0060118306 -0.0080609909 -0.050920605 0.040946104 -380.18863 0 1317600 -380.18863 -380.18863 0.0013195906 0.0018150833 0.00079049861 0.0013531899 -380.18863 0 1317700 -380.18863 -380.18863 7.53411e-07 -1.8334473e-07 1.9878529e-06 4.5572486e-07 -380.18863 0 1317800 -380.18863 -380.18863 1.029685e-08 1.9003273e-09 2.103583e-08 7.9543931e-09 -380.18863 0 1317826 -380.18863 -380.18863 1.9659232e-09 -2.1633206e-09 7.4055733e-09 6.5551706e-10 -380.18863 0 Loop time of 1.18079 on 1 procs for 711 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 = -380.188194325 -380.188633816 -380.188633816 Force two-norm initial, final = 0.472295 1.00423e-11 Force max component initial, final = 0.40903 6.46981e-12 Final line search alpha, max atom move = 1 6.46981e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0561 | 1.0561 | 1.0561 | 0.0 | 89.44 Neigh | 0.020781 | 0.020781 | 0.020781 | 0.0 | 1.76 Comm | 0.026415 | 0.026415 | 0.026415 | 0.0 | 2.24 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.06 Other | | 0.07665 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1317826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317826 -380.27221 -380.27221 48.098995 391.03777 -130.60131 -116.13948 -380.27221 0 1317900 -380.27235 -380.27235 2.256367 3.363031 -3.6072473 7.0133173 -380.27235 0 1318000 -380.27235 -380.27235 3.011456 4.2959622 1.2809457 3.4574602 -380.27235 0 1318100 -380.27235 -380.27235 -0.20182455 -0.70252143 0.40067929 -0.30363152 -380.27235 0 1318200 -380.27235 -380.27235 -0.0081321711 0.012671041 -0.000926684 -0.036140871 -380.27235 0 1318300 -380.27235 -380.27235 -0.00017011232 0.0027430925 0.0075763584 -0.010829788 -380.27235 0 1318358 -380.27235 -380.27235 0.00012538635 0.00091536821 0.0018431457 -0.0023823549 -380.27235 0 Loop time of 0.89994 on 1 procs for 532 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 = -380.272206797 -380.272349698 -380.272349698 Force two-norm initial, final = 0.375467 2.89791e-06 Force max component initial, final = 0.341569 2.0812e-06 Final line search alpha, max atom move = 1 2.0812e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79342 | 0.79342 | 0.79342 | 0.0 | 88.16 Neigh | 0.027077 | 0.027077 | 0.027077 | 0.0 | 3.01 Comm | 0.020567 | 0.020567 | 0.020567 | 0.0 | 2.29 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.01 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.06 Other | | 0.05822 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 38 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318358 -380.33624 -380.33624 49.543871 327.7451 -104.93109 -74.182398 -380.33624 0 1318400 -380.3363 -380.3363 0.20618791 -1.9356103 2.0620133 0.49216077 -380.3363 0 1318500 -380.3363 -380.3363 -1.2750381 -0.86978261 -4.151017 1.1956855 -380.3363 0 1318600 -380.3363 -380.3363 -0.8451552 -1.2275572 -0.18755462 -1.1203537 -380.3363 0 1318700 -380.3363 -380.3363 0.020915327 -0.016037992 0.06620577 0.012578202 -380.3363 0 1318800 -380.3363 -380.3363 0.00045239554 -0.0032221888 0.0026734454 0.00190593 -380.3363 0 1318900 -380.3363 -380.3363 4.3425621e-05 5.2334505e-06 6.4212499e-05 6.0830913e-05 -380.3363 0 1319000 -380.3363 -380.3363 1.740286e-08 -1.2178762e-07 1.0371985e-07 7.0276355e-08 -380.3363 0 1319065 -380.3363 -380.3363 -1.3920365e-09 3.5866734e-08 -4.5379783e-09 -3.5504865e-08 -380.3363 0 Loop time of 1.18253 on 1 procs for 707 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 = -380.336241967 -380.336303689 -380.336303689 Force two-norm initial, final = 0.30778 4.46623e-11 Force max component initial, final = 0.286289 3.13237e-11 Final line search alpha, max atom move = 1 3.13237e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0653 | 1.0653 | 1.0653 | 0.0 | 90.08 Neigh | 0.010982 | 0.010982 | 0.010982 | 0.0 | 0.93 Comm | 0.026171 | 0.026171 | 0.026171 | 0.0 | 2.21 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.06 Other | | 0.07917 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1319065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319065 -380.38058 -380.38058 29.26083 238.20787 -59.297706 -91.127678 -380.38058 0 1319100 -380.38063 -380.38063 1.7355842 -3.8515138 -9.3100067 18.368273 -380.38063 0 1319200 -380.38063 -380.38063 0.38432101 1.7688893 -0.40468121 -0.21124507 -380.38063 0 1319300 -380.38063 -380.38063 -0.0051154883 -0.00069807133 -0.00069258179 -0.013955812 -380.38063 0 1319400 -380.38063 -380.38063 -0.0005304682 -0.00037506704 -0.003023394 0.0018070565 -380.38063 0 1319500 -380.38063 -380.38063 -1.3775348e-05 -1.3821417e-05 -1.3157705e-05 -1.4346921e-05 -380.38063 0 1319600 -380.38063 -380.38063 4.2227987e-10 -1.5297153e-09 1.0589072e-08 -7.7925172e-09 -380.38063 0 1319656 -380.38063 -380.38063 -1.7649441e-08 -1.1874937e-08 -6.4020756e-09 -3.4671311e-08 -380.38063 0 Loop time of 1.01535 on 1 procs for 591 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.380584614 -380.380630234 -380.380630234 Force two-norm initial, final = 0.228965 3.27457e-11 Force max component initial, final = 0.208082 3.02891e-11 Final line search alpha, max atom move = 1 3.02891e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91489 | 0.91489 | 0.91489 | 0.0 | 90.11 Neigh | 0.0082269 | 0.0082269 | 0.0082269 | 0.0 | 0.81 Comm | 0.022444 | 0.022444 | 0.022444 | 0.0 | 2.21 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.06 Other | | 0.06902 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319656 -380.40629 -380.40629 4.269803 118.68915 -5.8612734 -100.01847 -380.40629 0 1319700 -380.40632 -380.40632 1.0322433 -1.3413451 0.76738511 3.6706899 -380.40632 0 1319800 -380.40633 -380.40633 -0.018419253 1.0146005 -1.6081543 0.53829601 -380.40633 0 1319900 -380.40633 -380.40633 -0.3350293 -0.1063483 -0.66027925 -0.23846035 -380.40633 0 1320000 -380.40633 -380.40633 -0.006144431 0.049515056 -0.027004457 -0.040943892 -380.40633 0 1320100 -380.40633 -380.40633 -0.0019510619 0.0022704266 -0.0020413754 -0.006082237 -380.40633 0 1320200 -380.40633 -380.40633 -8.987474e-06 -4.0754575e-05 -1.5142116e-05 2.8934269e-05 -380.40633 0 1320300 -380.40633 -380.40633 -3.0814127e-06 -2.389213e-06 -2.9535539e-06 -3.9014711e-06 -380.40633 0 1320400 -380.40633 -380.40633 -2.327531e-07 -4.9320261e-07 1.2930888e-07 -3.3436558e-07 -380.40633 0 1320447 -380.40633 -380.40633 -6.9097133e-09 -5.8075463e-09 -1.3225474e-08 -1.6961196e-09 -380.40633 0 Loop time of 1.33724 on 1 procs for 791 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 = -380.406293258 -380.406327979 -380.406327979 Force two-norm initial, final = 0.136135 1.49539e-11 Force max component initial, final = 0.10368 1.15532e-11 Final line search alpha, max atom move = 1 1.15532e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2036 | 1.2036 | 1.2036 | 0.0 | 90.01 Neigh | 0.014026 | 0.014026 | 0.014026 | 0.0 | 1.05 Comm | 0.029786 | 0.029786 | 0.029786 | 0.0 | 2.23 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.06 Other | | 0.08884 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 1320447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320447 -380.41376 -380.41376 -4.5356262 -0.81793869 53.37323 -66.16217 -380.41376 0 1320500 -380.41378 -380.41378 -2.151732 -4.0207249 -1.3321953 -1.1022758 -380.41378 0 1320600 -380.41378 -380.41378 0.18475788 0.11996904 0.14135403 0.29295056 -380.41378 0 1320700 -380.41378 -380.41378 -4.2478033e-05 -0.00039531122 0.0004840664 -0.00021618927 -380.41378 0 1320706 -380.41378 -380.41378 0.00067512131 0.00047571402 0.00077042359 0.00077922632 -380.41378 0 Loop time of 0.423793 on 1 procs for 259 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.413763089 -380.413779729 -380.413779729 Force two-norm initial, final = 0.0747422 4.39999e-06 Force max component initial, final = 0.0577949 1.14327e-06 Final line search alpha, max atom move = 1 1.14327e-06 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38164 | 0.38164 | 0.38164 | 0.0 | 90.05 Neigh | 0.0049489 | 0.0049489 | 0.0049489 | 0.0 | 1.17 Comm | 0.0092809 | 0.0092809 | 0.0092809 | 0.0 | 2.19 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.01 Modify | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.06 Other | | 0.02761 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5758 ave 5758 max 5758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 1320706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320706 -380.40274 -380.40274 -3.6378453 -116.24514 111.66204 -6.3304389 -380.40274 0 1320800 -380.40275 -380.40275 0.96830039 2.5326231 0.33409858 0.038179484 -380.40275 0 1320900 -380.40275 -380.40275 0.021261419 0.020122762 0.030307039 0.013354457 -380.40275 0 1321000 -380.40275 -380.40275 0.0072540553 0.011266277 0.0079787169 0.0025171722 -380.40275 0 1321100 -380.40275 -380.40275 0.00014542534 -0.00084454956 -0.00096861587 0.0022494415 -380.40275 0 1321200 -380.40275 -380.40275 1.9437267e-05 3.0206542e-05 8.6613136e-06 1.9443945e-05 -380.40275 0 1321300 -380.40275 -380.40275 -1.4213429e-07 -1.2786353e-07 -1.7688369e-07 -1.2165563e-07 -380.40275 0 1321313 -380.40275 -380.40275 1.5858905e-08 -7.2038127e-08 1.145434e-09 1.1846941e-07 -380.40275 0 Loop time of 1.09646 on 1 procs for 607 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.402741714 -380.402754735 -380.402754735 Force two-norm initial, final = 0.140983 1.27666e-10 Force max component initial, final = 0.101543 1.03486e-10 Final line search alpha, max atom move = 1 1.03486e-10 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99051 | 0.99051 | 0.99051 | 0.0 | 90.34 Neigh | 0.0039904 | 0.0039904 | 0.0039904 | 0.0 | 0.36 Comm | 0.024319 | 0.024319 | 0.024319 | 0.0 | 2.22 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.06 Other | | 0.07683 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 1321313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321313 -380.3724 -380.3724 7.4441111 -206.41208 159.80903 68.935377 -380.3724 0 1321400 -380.37244 -380.37244 0.25738459 2.8763668 -0.095289996 -2.008923 -380.37244 0 1321500 -380.37244 -380.37244 -0.016377541 -0.022196861 -0.026389659 -0.00054610288 -380.37244 0 1321600 -380.37244 -380.37244 0.0080535133 0.0092005395 0.005596283 0.0093637175 -380.37244 0 1321700 -380.37244 -380.37244 0.0068351863 -0.0032658675 0.014520342 0.0092510845 -380.37244 0 1321800 -380.37244 -380.37244 3.5454175e-06 5.4889381e-06 5.4295708e-06 -2.822565e-07 -380.37244 0 1321900 -380.37244 -380.37244 9.8893755e-09 2.5128999e-07 -2.4341564e-07 2.1793779e-08 -380.37244 0 1322000 -380.37244 -380.37244 -1.0979673e-08 -2.0776016e-08 -1.7382437e-08 5.2194345e-09 -380.37244 0 1322069 -380.37244 -380.37244 1.2811433e-08 1.3743133e-08 8.9919462e-09 1.5699221e-08 -380.37244 0 Loop time of 1.66337 on 1 procs for 756 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 = -380.37239719 -380.372436128 -380.372436128 Force two-norm initial, final = 0.236 2.00921e-11 Force max component initial, final = 0.180305 1.37131e-11 Final line search alpha, max atom move = 1 1.37131e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4801 | 1.4801 | 1.4801 | 0.0 | 88.98 Neigh | 0.010139 | 0.010139 | 0.010139 | 0.0 | 0.61 Comm | 0.044009 | 0.044009 | 0.044009 | 0.0 | 2.65 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.06 Other | | 0.1279 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 1322069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322069 -380.32157 -380.32157 29.381609 -259.17614 189.64609 157.67487 -380.32157 0 1322100 -380.32166 -380.32166 0.99090921 -0.60456676 -3.2635781 6.8408724 -380.32166 0 1322200 -380.32167 -380.32167 1.2534287 0.46517956 3.1279733 0.16713326 -380.32167 0 1322300 -380.32167 -380.32167 -0.09156503 -1.8841661 -0.8533915 2.4628625 -380.32167 0 1322400 -380.32167 -380.32167 0.34605781 0.36632853 0.161967 0.50987789 -380.32167 0 1322500 -380.32167 -380.32167 0.10882787 0.10663112 0.068314081 0.15153842 -380.32167 0 1322600 -380.32167 -380.32167 -0.010467405 -0.015979182 -0.010816566 -0.0046064672 -380.32167 0 1322700 -380.32167 -380.32167 -0.0003890314 -0.00045095573 -0.00017871263 -0.00053742584 -380.32167 0 1322800 -380.32167 -380.32167 -0.00034007574 -0.00040510383 -0.00039857691 -0.00021654647 -380.32167 0 1322900 -380.32167 -380.32167 9.6757038e-08 1.1532054e-07 2.3537063e-08 1.5141351e-07 -380.32167 0 1322947 -380.32167 -380.32167 6.6389965e-08 2.824298e-08 8.8328073e-08 8.2598843e-08 -380.32167 0 Loop time of 2.0492 on 1 procs for 878 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 = -380.321565557 -380.321668463 -380.321668463 Force two-norm initial, final = 0.313227 1.10312e-10 Force max component initial, final = 0.226397 7.71468e-11 Final line search alpha, max atom move = 1 7.71468e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8233 | 1.8233 | 1.8233 | 0.0 | 88.98 Neigh | 0.02065 | 0.02065 | 0.02065 | 0.0 | 1.01 Comm | 0.039442 | 0.039442 | 0.039442 | 0.0 | 1.92 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.01 Modify | 0.0011218 | 0.0011218 | 0.0011218 | 0.0 | 0.05 Other | | 0.1644 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 1322947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322947 -380.2503 -380.2503 41.684881 -316.47734 182.13461 259.39738 -380.2503 0 1323000 -380.25054 -380.25054 -3.9576685 -2.8005912 2.6865074 -11.758922 -380.25054 0 1323100 -380.25055 -380.25055 0.66096234 0.6266103 1.3725529 -0.016276213 -380.25055 0 1323200 -380.25055 -380.25055 0.6467457 1.462291 1.6557406 -1.1777945 -380.25055 0 1323300 -380.25055 -380.25055 0.2271411 -4.2456723 2.2374032 2.6896924 -380.25055 0 1323400 -380.25055 -380.25055 -0.056385441 -0.046375616 0.0214683 -0.14424901 -380.25055 0 1323500 -380.25055 -380.25055 -0.016374402 -0.018814762 -0.011178892 -0.019129553 -380.25055 0 1323600 -380.25055 -380.25055 -0.0079856431 -0.014681556 -0.0025434766 -0.0067318971 -380.25055 0 1323700 -380.25055 -380.25055 -0.00047278613 -0.00048035864 -0.00046764102 -0.00047035873 -380.25055 0 1323800 -380.25055 -380.25055 -5.0491948e-08 -3.1130971e-08 1.2199336e-09 -1.2156481e-07 -380.25055 0 1323900 -380.25055 -380.25055 -6.4483453e-08 7.2770931e-09 -1.0047451e-07 -1.0025294e-07 -380.25055 0 1323991 -380.25055 -380.25055 2.4150319e-09 1.3785425e-09 5.255329e-09 6.1122405e-10 -380.25055 0 Loop time of 2.44427 on 1 procs for 1044 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 = -380.250299711 -380.250554862 -380.250554862 Force two-norm initial, final = 0.393612 5.66288e-12 Force max component initial, final = 0.276457 4.59021e-12 Final line search alpha, max atom move = 1 4.59021e-12 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1324 | 2.1324 | 2.1324 | 0.0 | 87.24 Neigh | 0.073412 | 0.073412 | 0.073412 | 0.0 | 3.00 Comm | 0.060528 | 0.060528 | 0.060528 | 0.0 | 2.48 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.0012572 | 0.0012572 | 0.0012572 | 0.0 | 0.05 Other | | 0.1765 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5766 ave 5766 max 5766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 1323991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323991 -380.3176 -380.3176 -73.161075 -53.242327 250.49523 -416.73613 -380.3176 0 1324000 -380.31808 -380.31808 159.32034 61.354741 222.42427 194.182 -380.31808 0 1324100 -380.31825 -380.31825 -1.1765559 -1.3568827 -0.25414594 -1.9186391 -380.31825 0 1324200 -380.31826 -380.31826 -1.1307643 -0.74776466 -0.98128948 -1.6632389 -380.31826 0 1324300 -380.31826 -380.31826 -1.3847115 -1.9110253 -1.8244712 -0.41863795 -380.31826 0 1324400 -380.31826 -380.31826 -0.19252307 0.31570808 -0.095721228 -0.79755605 -380.31826 0 1324500 -380.31826 -380.31826 -0.0003201135 -0.00038412154 -0.00063728542 6.106644e-05 -380.31826 0 1324600 -380.31826 -380.31826 -4.9501292e-05 -5.8112546e-05 -1.9399064e-05 -7.0992265e-05 -380.31826 0 1324700 -380.31826 -380.31826 -1.1231526e-06 -8.5160826e-07 -8.2213294e-07 -1.6957166e-06 -380.31826 0 1324800 -380.31826 -380.31826 -2.0842328e-08 -2.2558739e-08 -1.1871082e-08 -2.8097164e-08 -380.31826 0 1324811 -380.31826 -380.31826 2.0722764e-09 3.9319798e-09 3.3728859e-09 -1.0880365e-09 -380.31826 0 Loop time of 1.96642 on 1 procs for 820 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 = -380.317602679 -380.318255623 -380.318255623 Force two-norm initial, final = 0.434679 6.50547e-12 Force max component initial, final = 0.36405 3.43477e-12 Final line search alpha, max atom move = 1 3.43477e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7247 | 1.7247 | 1.7247 | 0.0 | 87.71 Neigh | 0.046895 | 0.046895 | 0.046895 | 0.0 | 2.38 Comm | 0.056422 | 0.056422 | 0.056422 | 0.0 | 2.87 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.05 Other | | 0.1372 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35982 ave 35982 max 35982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35982 Ave neighs/atom = 310.19 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324811 -380.23878 -380.23878 -4.2987997 -430.88168 108.90401 309.08127 -380.23878 0 1324900 -380.23913 -380.23913 9.261368 8.2617465 -1.1841704 20.706528 -380.23913 0 1325000 -380.23913 -380.23913 0.37370438 0.45498866 0.34207859 0.3240459 -380.23913 0 1325100 -380.23913 -380.23913 -0.032112385 0.051246522 -0.2444248 0.09684112 -380.23913 0 1325200 -380.23913 -380.23913 0.072404769 0.092103796 0.041951589 0.083158923 -380.23913 0 1325300 -380.23913 -380.23913 -0.00026888226 0.0027775228 -0.0065934851 0.0030093155 -380.23913 0 1325400 -380.23913 -380.23913 0.010709087 0.0098637813 0.012329807 0.0099336722 -380.23913 0 1325500 -380.23913 -380.23913 -0.0010150476 -0.0097017833 0.0040513962 0.0026052443 -380.23913 0 1325600 -380.23913 -380.23913 -8.4866772e-08 6.7314346e-07 6.2813716e-06 -7.2091154e-06 -380.23913 0 1325700 -380.23913 -380.23913 -2.0332049e-09 8.0659238e-09 9.0339912e-09 -2.319953e-08 -380.23913 0 1325759 -380.23913 -380.23913 1.9082938e-09 1.8603965e-09 3.1630214e-09 7.0146363e-10 -380.23913 0 Loop time of 2.08901 on 1 procs for 948 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 = -380.238776395 -380.239132492 -380.239132492 Force two-norm initial, final = 0.475619 3.7956e-12 Force max component initial, final = 0.376386 2.76263e-12 Final line search alpha, max atom move = 1 2.76263e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8583 | 1.8583 | 1.8583 | 0.0 | 88.96 Neigh | 0.045404 | 0.045404 | 0.045404 | 0.0 | 2.17 Comm | 0.044386 | 0.044386 | 0.044386 | 0.0 | 2.12 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.01 Modify | 0.0011652 | 0.0011652 | 0.0011652 | 0.0 | 0.06 Other | | 0.1395 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35986 ave 35986 max 35986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35986 Ave neighs/atom = 310.224 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 : 1325759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325759 -380.14785 -380.14785 -16.968011 -482.62584 23.898443 407.82336 -380.14785 0 1325800 -380.14851 -380.14851 12.191199 -6.3155154 81.756689 -38.867578 -380.14851 0 1325900 -380.14856 -380.14856 -15.465444 -17.90854 -18.293376 -10.194414 -380.14856 0 1326000 -380.14856 -380.14856 -0.39408451 0.03990741 -0.44659096 -0.77556999 -380.14856 0 1326100 -380.14856 -380.14856 0.019310862 0.041641644 0.03661429 -0.020323348 -380.14856 0 1326200 -380.14856 -380.14856 0.00086817856 -0.0009686951 0.0037177215 -0.00014449071 -380.14856 0 1326300 -380.14856 -380.14856 4.3050261e-05 6.1576515e-05 3.9638136e-05 2.7936131e-05 -380.14856 0 1326400 -380.14856 -380.14856 2.2677024e-07 3.9893959e-07 7.3914779e-08 2.0745637e-07 -380.14856 0 1326461 -380.14856 -380.14856 3.1235355e-09 1.3977362e-09 5.7612572e-10 7.3967447e-09 -380.14856 0 Loop time of 1.59739 on 1 procs for 702 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 = -380.1478489 -380.148558276 -380.148558276 Force two-norm initial, final = 0.558306 7.83751e-12 Force max component initial, final = 0.421585 6.45973e-12 Final line search alpha, max atom move = 1 6.45973e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3755 | 1.3755 | 1.3755 | 0.0 | 86.11 Neigh | 0.063742 | 0.063742 | 0.063742 | 0.0 | 3.99 Comm | 0.03537 | 0.03537 | 0.03537 | 0.0 | 2.21 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.05 Other | | 0.1218 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 1326461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326461 -380.05414 -380.05414 32.817663 -367.6656 1.5993983 464.51919 -380.05414 0 1326500 -380.05513 -380.05513 3.3371103 -44.199705 -1.5779802 55.789016 -380.05513 0 1326600 -380.05518 -380.05518 -0.24228513 -1.7996746 3.4653882 -2.392569 -380.05518 0 1326700 -380.05518 -380.05518 -0.83754871 -1.2292515 -0.66995759 -0.61343702 -380.05518 0 1326800 -380.05518 -380.05518 0.64179288 0.99990765 0.69102965 0.23444136 -380.05518 0 1326900 -380.05518 -380.05518 -0.12133315 -0.17152575 -0.10911798 -0.083355725 -380.05518 0 1327000 -380.05518 -380.05518 -0.055018882 -0.06814359 -0.036949886 -0.05996317 -380.05518 0 1327100 -380.05518 -380.05518 -0.002235597 -0.00054217104 -0.0054750539 -0.00068956608 -380.05518 0 1327200 -380.05518 -380.05518 -0.0032567027 -0.00096981613 -0.008367517 -0.00043277485 -380.05518 0 1327300 -380.05518 -380.05518 -0.00018631455 -0.00073523152 -0.00021698665 0.00039327452 -380.05518 0 1327400 -380.05518 -380.05518 -0.00034007327 -0.00052088163 -0.00035443569 -0.00014490248 -380.05518 0 1327500 -380.05518 -380.05518 -1.070019e-06 7.4322251e-06 4.8223662e-05 -5.8865944e-05 -380.05518 0 1327600 -380.05518 -380.05518 1.4999057e-08 9.5381873e-08 1.3735826e-08 -6.4120529e-08 -380.05518 0 1327629 -380.05518 -380.05518 -8.1343112e-09 -8.8062371e-09 -7.3240858e-09 -8.2726108e-09 -380.05518 0 Loop time of 2.41784 on 1 procs for 1168 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.054141919 -380.0551775 -380.0551775 Force two-norm initial, final = 0.528228 1.49104e-11 Force max component initial, final = 0.405767 7.69445e-12 Final line search alpha, max atom move = 1 7.69445e-12 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0972 | 2.0972 | 2.0972 | 0.0 | 86.74 Neigh | 0.086499 | 0.086499 | 0.086499 | 0.0 | 3.58 Comm | 0.058559 | 0.058559 | 0.058559 | 0.0 | 2.42 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.01 Modify | 0.0014431 | 0.0014431 | 0.0014431 | 0.0 | 0.06 Other | | 0.1738 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 Neighbor list builds = 100 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327629 -379.96757 -379.96757 86.450555 -207.35955 14.025332 452.68588 -379.96757 0 1327700 -379.96867 -379.96867 -17.948234 2.9084658 -29.046415 -27.706753 -379.96867 0 1327800 -379.96868 -379.96868 0.014051714 -0.22725576 0.057352534 0.21205837 -379.96868 0 1327900 -379.96868 -379.96868 0.22845688 0.64467455 0.55674198 -0.51604588 -379.96868 0 1327932 -379.96868 -379.96868 0.013943933 0.018294877 0.0067104565 0.016826465 -379.96868 0 Loop time of 0.665813 on 1 procs for 303 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 = -379.967573669 -379.968680828 -379.968680828 Force two-norm initial, final = 0.449631 3.84461e-05 Force max component initial, final = 0.395447 1.59848e-05 Final line search alpha, max atom move = 1 1.59848e-05 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55481 | 0.55481 | 0.55481 | 0.0 | 83.33 Neigh | 0.047145 | 0.047145 | 0.047145 | 0.0 | 7.08 Comm | 0.016814 | 0.016814 | 0.016814 | 0.0 | 2.53 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.06 Other | | 0.04657 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35919 ave 35919 max 35919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35919 Ave neighs/atom = 309.647 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 : 1327932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327932 -379.89526 -379.89526 60.805938 -207.57186 27.980163 362.00951 -379.89526 0 1328000 -379.89602 -379.89602 -4.4337502 -2.3746183 3.048641 -13.975273 -379.89602 0 1328100 -379.89603 -379.89603 -1.0134712 -2.2902824 -0.95993935 0.20980802 -379.89603 0 1328200 -379.89603 -379.89603 -0.019764788 -0.053216781 -0.0081400849 0.0020625031 -379.89603 0 1328300 -379.89603 -379.89603 0.00014976309 0.0039205884 -0.0037834891 0.00031218993 -379.89603 0 1328364 -379.89603 -379.89603 1.2354078e-05 4.2716483e-05 -1.3147005e-05 7.4927543e-06 -379.89603 0 Loop time of 0.90722 on 1 procs for 432 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.895257697 -379.896025794 -379.896025794 Force two-norm initial, final = 0.377343 4.21056e-08 Force max component initial, final = 0.316263 3.73252e-08 Final line search alpha, max atom move = 1 3.73252e-08 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77761 | 0.77761 | 0.77761 | 0.0 | 85.71 Neigh | 0.041764 | 0.041764 | 0.041764 | 0.0 | 4.60 Comm | 0.022557 | 0.022557 | 0.022557 | 0.0 | 2.49 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.06 Other | | 0.06469 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 1328364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328364 -379.83921 -379.83921 -18.273304 -316.59306 29.067225 232.70592 -379.83921 0 1328400 -379.83953 -379.83953 3.8620507 -5.7868934 4.8907896 12.482256 -379.83953 0 1328500 -379.83954 -379.83954 0.72727507 0.85142043 0.65233318 0.6780716 -379.83954 0 1328600 -379.83954 -379.83954 0.27184199 0.33314842 0.33438585 0.1479917 -379.83954 0 1328700 -379.83954 -379.83954 0.356602 0.04024723 0.78381483 0.24574395 -379.83954 0 1328800 -379.83954 -379.83954 -0.0084661252 -0.0069719484 -0.0052935192 -0.013132908 -379.83954 0 1328900 -379.83954 -379.83954 3.9711456e-05 -9.2273738e-05 6.2606092e-05 0.00014880201 -379.83954 0 1329000 -379.83954 -379.83954 1.4198579e-05 3.8892828e-06 2.941329e-05 9.2931645e-06 -379.83954 0 1329100 -379.83954 -379.83954 1.4122562e-07 7.0324767e-08 1.1291784e-07 2.4043424e-07 -379.83954 0 1329117 -379.83954 -379.83954 -3.1747527e-09 -5.3235484e-09 -5.8287482e-09 1.6280385e-09 -379.83954 0 Loop time of 1.53711 on 1 procs for 753 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 = -379.839210919 -379.839541755 -379.839541755 Force two-norm initial, final = 0.349149 1.35235e-11 Force max component initial, final = 0.276605 5.09233e-12 Final line search alpha, max atom move = 1 5.09233e-12 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3675 | 1.3675 | 1.3675 | 0.0 | 88.97 Neigh | 0.021877 | 0.021877 | 0.021877 | 0.0 | 1.42 Comm | 0.035235 | 0.035235 | 0.035235 | 0.0 | 2.29 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.06 Other | | 0.1113 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 Neighbor list builds = 25 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329117 -379.80156 -379.80156 -26.118609 -245.71515 19.710072 147.64925 -379.80156 0 1329200 -379.80168 -379.80168 -2.0906874 -4.3460779 -2.747522 0.82153761 -379.80168 0 1329300 -379.80168 -379.80168 -0.11126044 0.014431608 -0.13784577 -0.21036717 -379.80168 0 1329400 -379.80168 -379.80168 -0.045891309 -0.037328391 -0.030388216 -0.06995732 -379.80168 0 1329500 -379.80168 -379.80168 0.0073258042 0.014425649 0.0043988396 0.0031529236 -379.80168 0 1329600 -379.80168 -379.80168 1.3898536e-06 -2.5241958e-06 9.6676265e-06 -2.9738698e-06 -379.80168 0 1329699 -379.80168 -379.80168 -2.4516777e-08 4.3743228e-08 2.774865e-07 -3.9478006e-07 -379.80168 0 Loop time of 1.36982 on 1 procs for 582 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 = -379.801562496 -379.801679076 -379.801679076 Force two-norm initial, final = 0.252978 5.81187e-10 Force max component initial, final = 0.214681 3.44884e-10 Final line search alpha, max atom move = 1 3.44884e-10 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2369 | 1.2369 | 1.2369 | 0.0 | 90.30 Neigh | 0.018701 | 0.018701 | 0.018701 | 0.0 | 1.37 Comm | 0.027369 | 0.027369 | 0.027369 | 0.0 | 2.00 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.05 Other | | 0.08597 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329699 -379.7858 -379.7858 4.9052277 -70.297914 0.97670595 84.036891 -379.7858 0 1329700 -379.7858 -379.7858 -9.2629869 -12.793102 0.62497578 -15.620835 -379.7858 0 1329800 -379.78582 -379.78582 6.4800038 5.3614394 7.3100557 6.7685164 -379.78582 0 1329900 -379.78582 -379.78582 0.47625478 0.25584116 0.052307225 1.120616 -379.78582 0 1330000 -379.78582 -379.78582 -0.41445331 -0.27032547 -0.34942181 -0.62361265 -379.78582 0 1330100 -379.78582 -379.78582 -0.0015836795 0.015262897 -0.014750555 -0.0052633806 -379.78582 0 1330200 -379.78582 -379.78582 -0.038586476 -0.040470507 -0.039757145 -0.035531776 -379.78582 0 1330300 -379.78582 -379.78582 -0.0073360755 -0.00094597001 -0.0043694577 -0.016692799 -379.78582 0 1330400 -379.78582 -379.78582 -0.00761635 -0.0049389039 -0.0065698981 -0.011340248 -379.78582 0 1330500 -379.78582 -379.78582 1.6287361e-05 0.00025862781 -0.00010669353 -0.0001030722 -379.78582 0 1330600 -379.78582 -379.78582 1.4366796e-05 1.0556363e-05 1.6580576e-05 1.5963448e-05 -379.78582 0 1330700 -379.78582 -379.78582 2.5399841e-07 2.911163e-07 -7.9242818e-07 1.2633071e-06 -379.78582 0 1330800 -379.78582 -379.78582 2.4149341e-08 1.8366912e-08 3.2031366e-08 2.2049744e-08 -379.78582 0 1330900 -379.78582 -379.78582 -6.7949966e-09 -1.6446117e-08 1.1777965e-08 -1.5716838e-08 -379.78582 0 1330988 -379.78582 -379.78582 1.6877869e-09 -8.1608401e-11 3.4844077e-09 1.6605613e-09 -379.78582 0 Loop time of 3.04435 on 1 procs for 1289 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 = -379.785801454 -379.785821993 -379.785821993 Force two-norm initial, final = 0.0963506 3.66237e-12 Force max component initial, final = 0.0734225 3.04433e-12 Final line search alpha, max atom move = 1 3.04433e-12 Iterations, force evaluations = 1289 2578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7309 | 2.7309 | 2.7309 | 0.0 | 89.70 Neigh | 0.0074153 | 0.0074153 | 0.0074153 | 0.0 | 0.24 Comm | 0.066939 | 0.066939 | 0.066939 | 0.0 | 2.20 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.01 Modify | 0.0016961 | 0.0016961 | 0.0016961 | 0.0 | 0.06 Other | | 0.2371 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 1330988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330988 -379.79373 -379.79373 36.720311 114.70626 -17.443082 12.89776 -379.79373 0 1331000 -379.79375 -379.79375 6.368965 -3.2807089 16.905883 5.4817211 -379.79375 0 1331100 -379.79375 -379.79375 0.077620265 -0.057307492 0.20568322 0.08448507 -379.79375 0 1331151 -379.79375 -379.79375 0.041082716 0.057779967 0.022118284 0.043349896 -379.79375 0 Loop time of 0.371558 on 1 procs for 163 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 = -379.793728985 -379.793752654 -379.793752654 Force two-norm initial, final = 0.103698 7.72223e-05 Force max component initial, final = 0.100219 5.04803e-05 Final line search alpha, max atom move = 1 5.04803e-05 Iterations, force evaluations = 163 326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33723 | 0.33723 | 0.33723 | 0.0 | 90.76 Neigh | 0.0032148 | 0.0032148 | 0.0032148 | 0.0 | 0.87 Comm | 0.007401 | 0.007401 | 0.007401 | 0.0 | 1.99 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.05 Other | | 0.02345 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 1331151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331151 -379.82497 -379.82497 35.507419 223.21792 -25.472487 -91.223174 -379.82497 0 1331200 -379.82514 -379.82514 12.758262 11.898845 16.803887 9.5720545 -379.82514 0 1331300 -379.82515 -379.82515 0.35427506 -1.2345832 0.5256868 1.7717215 -379.82515 0 1331400 -379.82515 -379.82515 -0.62983985 0.9453597 -1.1438312 -1.6910481 -379.82515 0 1331500 -379.82515 -379.82515 0.23594543 -0.40898675 0.39737253 0.71945052 -379.82515 0 1331600 -379.82515 -379.82515 -0.13929617 -0.12844102 -0.30518583 0.015738354 -379.82515 0 1331700 -379.82515 -379.82515 -0.0010250142 0.018602276 -0.0096233865 -0.012053932 -379.82515 0 1331800 -379.82515 -379.82515 -0.00025317644 -0.00085848074 -5.5255697e-06 0.00010447699 -379.82515 0 1331900 -379.82515 -379.82515 -2.1840795e-07 7.7000228e-06 -2.2566261e-06 -6.0986206e-06 -379.82515 0 1332000 -379.82515 -379.82515 5.2415284e-09 5.2650877e-09 4.5631958e-09 5.8963017e-09 -379.82515 0 1332034 -379.82515 -379.82515 -3.4001732e-09 -6.829546e-09 -1.8681036e-09 -1.50287e-09 -379.82515 0 Loop time of 1.87572 on 1 procs for 883 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 = -379.824966576 -379.825148117 -379.825148117 Force two-norm initial, final = 0.216565 6.78165e-12 Force max component initial, final = 0.195029 5.9663e-12 Final line search alpha, max atom move = 1 5.9663e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6649 | 1.6649 | 1.6649 | 0.0 | 88.76 Neigh | 0.019842 | 0.019842 | 0.019842 | 0.0 | 1.06 Comm | 0.040463 | 0.040463 | 0.040463 | 0.0 | 2.16 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 0.06 Other | | 0.1492 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 1332034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332034 -379.8788 -379.8788 -40.40437 153.2267 -23.612924 -250.82689 -379.8788 0 1332100 -379.87947 -379.87947 -6.1394332 7.5788601 2.2562747 -28.253434 -379.87947 0 1332200 -379.87949 -379.87949 -0.78110248 -0.90269112 0.48312426 -1.9237406 -379.87949 0 1332300 -379.87949 -379.87949 0.10043362 0.10948932 0.23544072 -0.043629196 -379.87949 0 1332400 -379.87949 -379.87949 -0.0031854919 0.10130545 -0.0038069491 -0.10705498 -379.87949 0 1332500 -379.87949 -379.87949 -0.00175261 -0.00097008575 -0.0026448155 -0.0016429288 -379.87949 0 1332600 -379.87949 -379.87949 -1.042619e-05 -1.7732234e-05 -3.7178669e-06 -9.8284703e-06 -379.87949 0 1332700 -379.87949 -379.87949 -1.2073472e-07 -9.3098332e-08 -1.3763997e-07 -1.3146584e-07 -379.87949 0 1332800 -379.87949 -379.87949 5.6379543e-10 4.4409884e-10 -3.3381699e-09 4.5854573e-09 -379.87949 0 1332813 -379.87949 -379.87949 1.7689445e-09 4.1121961e-09 -2.6081134e-10 1.4554487e-09 -379.87949 0 Loop time of 1.70984 on 1 procs for 779 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 = -379.878795288 -379.879489751 -379.879489751 Force two-norm initial, final = 0.270285 4.86448e-12 Force max component initial, final = 0.219148 3.59216e-12 Final line search alpha, max atom move = 1 3.59216e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4902 | 1.4902 | 1.4902 | 0.0 | 87.15 Neigh | 0.04864 | 0.04864 | 0.04864 | 0.0 | 2.84 Comm | 0.038988 | 0.038988 | 0.038988 | 0.0 | 2.28 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.01 Modify | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.06 Other | | 0.1308 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 1332813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332813 -379.95488 -379.95488 -83.730482 135.6356 -11.855019 -374.97202 -379.95488 0 1332900 -379.95607 -379.95607 -5.6601677 -17.613572 11.231809 -10.59874 -379.95607 0 1333000 -379.95612 -379.95612 1.3808063 -1.3148591 5.1792293 0.27804884 -379.95612 0 1333100 -379.95612 -379.95612 0.70318955 1.0908444 1.4052153 -0.38649109 -379.95612 0 1333200 -379.95612 -379.95612 -0.42808014 -0.35410681 1.0875065 -2.0176401 -379.95612 0 1333300 -379.95612 -379.95612 0.021810288 0.042209515 -0.023177123 0.046398473 -379.95612 0 1333400 -379.95612 -379.95612 0.0081861202 0.0053534253 0.01328613 0.0059188055 -379.95612 0 1333500 -379.95612 -379.95612 0.00014857031 0.00039241351 -0.0003322001 0.00038549751 -379.95612 0 1333560 -379.95612 -379.95612 3.4790148e-07 3.6108419e-07 3.7882337e-07 3.0379688e-07 -379.95612 0 Loop time of 1.88311 on 1 procs for 747 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 = -379.954881871 -379.956120303 -379.956120303 Force two-norm initial, final = 0.364586 1.41875e-09 Force max component initial, final = 0.327574 3.30872e-10 Final line search alpha, max atom move = 1 3.30872e-10 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6205 | 1.6205 | 1.6205 | 0.0 | 86.05 Neigh | 0.081155 | 0.081155 | 0.081155 | 0.0 | 4.31 Comm | 0.048602 | 0.048602 | 0.048602 | 0.0 | 2.58 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.001029 | 0.001029 | 0.001029 | 0.0 | 0.05 Other | | 0.1316 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333560 -380.04739 -380.04739 -13.954613 329.68598 1.2605253 -372.81034 -380.04739 0 1333600 -380.04841 -380.04841 -7.5850909 41.462948 -26.091309 -38.126912 -380.04841 0 1333700 -380.04849 -380.04849 2.3399156 3.108145 2.387262 1.5243398 -380.04849 0 1333800 -380.0485 -380.0485 -0.23709677 -0.88905762 0.70873092 -0.53096362 -380.0485 0 1333900 -380.0485 -380.0485 0.014144759 0.024993665 0.025838147 -0.0083975365 -380.0485 0 1334000 -380.0485 -380.0485 0.0057673842 -0.008062062 0.016983299 0.0083809156 -380.0485 0 1334100 -380.0485 -380.0485 1.2748558e-05 -0.00015369181 0.00016170105 3.0236437e-05 -380.0485 0 1334184 -380.0485 -380.0485 6.8396448e-08 2.6556715e-07 -1.9533437e-09 -5.8424462e-08 -380.0485 0 Loop time of 1.61256 on 1 procs for 624 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 = -380.047391814 -380.048495202 -380.048495202 Force two-norm initial, final = 0.446541 4.20889e-10 Force max component initial, final = 0.325628 2.31885e-10 Final line search alpha, max atom move = 1 2.31885e-10 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3943 | 1.3943 | 1.3943 | 0.0 | 86.46 Neigh | 0.077219 | 0.077219 | 0.077219 | 0.0 | 4.79 Comm | 0.032756 | 0.032756 | 0.032756 | 0.0 | 2.03 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.05 Other | | 0.1073 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1334184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334184 -380.14467 -380.14467 74.409802 520.1941 -13.634221 -283.33047 -380.14467 0 1334200 -380.1452 -380.1452 11.432932 139.69054 -67.233002 -38.158743 -380.1452 0 1334300 -380.14529 -380.14529 6.1131755 7.5087231 4.8414873 5.9893161 -380.14529 0 1334400 -380.1453 -380.1453 0.080294134 0.12023964 -0.042564305 0.16320706 -380.1453 0 1334500 -380.1453 -380.1453 -0.085939607 -0.1239598 0.029328752 -0.16318777 -380.1453 0 1334600 -380.1453 -380.1453 -0.043966261 -0.10225928 -0.011824392 -0.017815107 -380.1453 0 1334700 -380.1453 -380.1453 0.001401646 0.0013359278 0.0018865529 0.00098245729 -380.1453 0 1334710 -380.1453 -380.1453 -0.00086902951 0.0030609737 0.00022680089 -0.0058948631 -380.1453 0 Loop time of 1.34209 on 1 procs for 526 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 = -380.144668914 -380.145295756 -380.145295756 Force two-norm initial, final = 0.523045 5.91605e-06 Force max component initial, final = 0.454314 5.14948e-06 Final line search alpha, max atom move = 1 5.14948e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1233 | 1.1233 | 1.1233 | 0.0 | 83.70 Neigh | 0.081984 | 0.081984 | 0.081984 | 0.0 | 6.11 Comm | 0.039103 | 0.039103 | 0.039103 | 0.0 | 2.91 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.05 Other | | 0.09688 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1334710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334710 -380.23522 -380.23522 91.563212 526.79688 -87.556168 -164.55107 -380.23522 0 1334800 -380.23547 -380.23547 1.0695342 -4.3073828 10.935202 -3.4192166 -380.23547 0 1334900 -380.23547 -380.23547 -0.16125061 -0.28690439 -0.18819413 -0.0086533161 -380.23547 0 1335000 -380.23547 -380.23547 -0.0061526265 -0.011442529 0.0010166378 -0.0080319885 -380.23547 0 1335100 -380.23547 -380.23547 -0.0013981081 0.010146555 0.0048428022 -0.019183681 -380.23547 0 1335200 -380.23547 -380.23547 -3.8434009e-06 1.2376534e-05 2.4994325e-05 -4.8901061e-05 -380.23547 0 1335300 -380.23547 -380.23547 -1.1631301e-06 -9.0073554e-07 -1.4205222e-06 -1.1681325e-06 -380.23547 0 1335372 -380.23547 -380.23547 6.5262576e-09 5.3988355e-09 8.8625978e-09 5.3173395e-09 -380.23547 0 Loop time of 1.4614 on 1 procs for 662 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 = -380.235215638 -380.235469037 -380.235469037 Force two-norm initial, final = 0.489947 1.26819e-11 Force max component initial, final = 0.460081 7.74177e-12 Final line search alpha, max atom move = 1 7.74177e-12 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2931 | 1.2931 | 1.2931 | 0.0 | 88.49 Neigh | 0.032933 | 0.032933 | 0.032933 | 0.0 | 2.25 Comm | 0.032213 | 0.032213 | 0.032213 | 0.0 | 2.20 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.06 Other | | 0.1021 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 1335372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335372 -380.31021 -380.31021 73.179192 450.28918 -175.41027 -55.341333 -380.31021 0 1335400 -380.3103 -380.3103 12.961961 9.0956893 12.058212 17.731981 -380.3103 0 1335500 -380.3103 -380.3103 -1.914688 -0.62384382 -1.9207906 -3.1994296 -380.3103 0 1335600 -380.3103 -380.3103 1.095771 1.0207144 2.527425 -0.26082627 -380.3103 0 1335700 -380.31031 -380.31031 -0.19116083 -0.13829959 0.39810248 -0.83328539 -380.31031 0 1335800 -380.31031 -380.31031 -0.003782871 -0.0068910091 -0.0054094543 0.00095185019 -380.31031 0 1335900 -380.31031 -380.31031 7.3607101e-06 4.631382e-05 -3.6698279e-05 1.2466589e-05 -380.31031 0 1336000 -380.31031 -380.31031 1.3568638e-07 -1.821186e-07 5.2747782e-07 6.1699913e-08 -380.31031 0 1336051 -380.31031 -380.31031 -2.806932e-07 -3.0770383e-07 -1.8116184e-07 -3.5321393e-07 -380.31031 0 Loop time of 1.45122 on 1 procs for 679 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.310207759 -380.310305136 -380.310305136 Force two-norm initial, final = 0.425101 4.39492e-10 Force max component initial, final = 0.39328 3.08528e-10 Final line search alpha, max atom move = 1 3.08528e-10 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2976 | 1.2976 | 1.2976 | 0.0 | 89.42 Neigh | 0.015406 | 0.015406 | 0.015406 | 0.0 | 1.06 Comm | 0.032357 | 0.032357 | 0.032357 | 0.0 | 2.23 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.06 Other | | 0.1048 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1336051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336051 -380.36435 -380.36435 60.677521 378.21906 -206.68327 10.496779 -380.36435 0 1336100 -380.36441 -380.36441 1.0802099 0.98433281 1.8168021 0.43949464 -380.36441 0 1336200 -380.36441 -380.36441 -0.064153531 -0.026674653 -0.0069737363 -0.1588122 -380.36441 0 1336300 -380.36441 -380.36441 0.0046065153 0.0048718345 0.0025562075 0.0063915038 -380.36441 0 1336400 -380.36441 -380.36441 0.0027123502 -0.00016886156 0.0044495595 0.0038563526 -380.36441 0 1336500 -380.36441 -380.36441 3.2512354e-05 3.0553236e-05 3.0809517e-05 3.6174308e-05 -380.36441 0 1336600 -380.36441 -380.36441 -2.5349501e-10 2.9565887e-09 -2.3381137e-09 -1.37896e-09 -380.36441 0 1336604 -380.36441 -380.36441 3.7800845e-09 9.0911001e-09 5.3025655e-10 1.7188969e-09 -380.36441 0 Loop time of 1.15978 on 1 procs for 553 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.364353267 -380.364414971 -380.364414971 Force two-norm initial, final = 0.376591 9.24699e-12 Force max component initial, final = 0.330349 7.93874e-12 Final line search alpha, max atom move = 1 7.93874e-12 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0462 | 1.0462 | 1.0462 | 0.0 | 90.21 Neigh | 0.0038509 | 0.0038509 | 0.0038509 | 0.0 | 0.33 Comm | 0.025531 | 0.025531 | 0.025531 | 0.0 | 2.20 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.06 Other | | 0.08328 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1336604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336604 -380.39667 -380.39667 45.427732 302.40192 -187.76583 21.647111 -380.39667 0 1336700 -380.39672 -380.39672 -1.0598622 -2.2396597 0.33487176 -1.2747987 -380.39672 0 1336800 -380.39672 -380.39672 -0.0050367772 0.001498716 -0.13202412 0.11541507 -380.39672 0 1336900 -380.39672 -380.39672 -0.02512678 -0.0087533103 -0.030109921 -0.036517108 -380.39672 0 1337000 -380.39672 -380.39672 0.0036408375 0.0036661228 0.0034918632 0.0037645266 -380.39672 0 1337084 -380.39672 -380.39672 5.3896806e-05 3.5944644e-06 -0.00013039947 0.00028849542 -380.39672 0 Loop time of 0.97782 on 1 procs for 480 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.396673604 -380.396720567 -380.396720567 Force two-norm initial, final = 0.311617 3.20456e-07 Force max component initial, final = 0.264139 2.52001e-07 Final line search alpha, max atom move = 1 2.52001e-07 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88207 | 0.88207 | 0.88207 | 0.0 | 90.21 Neigh | 0.0037057 | 0.0037057 | 0.0037057 | 0.0 | 0.38 Comm | 0.021558 | 0.021558 | 0.021558 | 0.0 | 2.20 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.06 Other | | 0.06978 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1337084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337084 -380.40845 -380.40845 25.301218 199.12675 -141.39328 18.170183 -380.40845 0 1337100 -380.40848 -380.40848 -2.3038733 -4.6423637 2.0611924 -4.3304485 -380.40848 0 1337200 -380.40848 -380.40848 0.020351294 0.066347047 0.033185662 -0.038478827 -380.40848 0 1337300 -380.40848 -380.40848 0.0047725148 0.0098043682 0.0019751789 0.0025379974 -380.40848 0 1337400 -380.40848 -380.40848 0.00070683968 0.002157014 -0.00012973823 9.324327e-05 -380.40848 0 1337499 -380.40848 -380.40848 -1.9162091e-08 -3.2922108e-06 3.388587e-06 -1.5386246e-07 -380.40848 0 Loop time of 0.84151 on 1 procs for 415 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.408454551 -380.408481458 -380.408481458 Force two-norm initial, final = 0.214166 4.31903e-09 Force max component initial, final = 0.173937 2.96036e-09 Final line search alpha, max atom move = 1 2.96036e-09 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76246 | 0.76246 | 0.76246 | 0.0 | 90.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018312 | 0.018312 | 0.018312 | 0.0 | 2.18 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.06 Other | | 0.06012 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1337499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337499 -380.40114 -380.40114 12.162038 79.433401 -81.922089 38.974801 -380.40114 0 1337500 -380.40114 -380.40114 -26.256911 -16.58501 -28.578491 -33.607234 -380.40114 0 1337600 -380.40115 -380.40115 -0.51506997 0.96685144 -1.0709623 -1.4410991 -380.40115 0 1337700 -380.40115 -380.40115 0.0011689625 -0.0067870758 -0.0037651138 0.014059077 -380.40115 0 1337800 -380.40115 -380.40115 -0.00036522354 0.0013517541 0.00057414214 -0.0030215668 -380.40115 0 1337900 -380.40115 -380.40115 -0.00080432951 -0.00095590729 -0.00071096992 -0.00074611133 -380.40115 0 1338000 -380.40115 -380.40115 3.7712845e-07 4.9128888e-07 5.4190905e-07 9.8187413e-08 -380.40115 0 1338099 -380.40115 -380.40115 -1.6430949e-09 -7.6925133e-10 -2.8548814e-09 -1.3051521e-09 -380.40115 0 Loop time of 1.22103 on 1 procs for 600 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.401135686 -380.401154281 -380.401154281 Force two-norm initial, final = 0.106061 3.75446e-12 Force max component initial, final = 0.0715606 2.494e-12 Final line search alpha, max atom move = 1 2.494e-12 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1064 | 1.1064 | 1.1064 | 0.0 | 90.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026528 | 0.026528 | 0.026528 | 0.0 | 2.17 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.06 Other | | 0.0872 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338099 -380.3757 -380.3757 4.9886271 -41.194401 -22.023627 78.18391 -380.3757 0 1338100 -380.3757 -380.3757 -9.3568081 -9.5921473 -4.6755817 -13.802695 -380.3757 0 1338200 -380.37573 -380.37573 -0.87850455 -0.87607146 -1.7543229 -0.0051193094 -380.37573 0 1338300 -380.37573 -380.37573 -0.02026818 -0.047469847 0.00021151733 -0.013546211 -380.37573 0 1338400 -380.37573 -380.37573 -0.0088769706 -0.0018941816 -0.012446666 -0.012290064 -380.37573 0 1338500 -380.37573 -380.37573 -6.74915e-06 -0.00012880011 7.852345e-05 3.0029207e-05 -380.37573 0 1338600 -380.37573 -380.37573 -1.4372159e-08 -1.3617702e-08 -1.9682236e-08 -9.8165384e-09 -380.37573 0 1338668 -380.37573 -380.37573 -1.5457377e-08 -9.5832091e-09 -1.6107072e-08 -2.0681851e-08 -380.37573 0 Loop time of 1.10154 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 = -380.375701092 -380.375732138 -380.375732138 Force two-norm initial, final = 0.0810972 2.45349e-11 Force max component initial, final = 0.0682964 1.80656e-11 Final line search alpha, max atom move = 1 1.80656e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9853 | 0.9853 | 0.9853 | 0.0 | 89.45 Neigh | 0.014359 | 0.014359 | 0.014359 | 0.0 | 1.30 Comm | 0.024383 | 0.024383 | 0.024383 | 0.0 | 2.21 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.06 Other | | 0.07668 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 1338668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338668 -380.33255 -380.33255 0.45022814 -155.68333 34.403362 122.63065 -380.33255 0 1338700 -380.33261 -380.33261 1.2047937 22.246081 -0.30673108 -18.324969 -380.33261 0 1338800 -380.33262 -380.33262 6.135956 7.9907178 8.2661707 2.1509796 -380.33262 0 1338900 -380.33262 -380.33262 -0.20893327 -0.1948855 -0.18746721 -0.2444471 -380.33262 0 1339000 -380.33262 -380.33262 -0.0040098011 0.0024410033 0.0036794821 -0.018149889 -380.33262 0 1339100 -380.33262 -380.33262 -4.8240937e-06 -1.2076943e-05 -1.2283765e-05 9.888427e-06 -380.33262 0 1339200 -380.33262 -380.33262 -8.4592381e-09 -7.9312361e-09 -9.6855587e-09 -7.7609194e-09 -380.33262 0 1339300 -380.33262 -380.33262 2.4190737e-09 -7.918018e-09 8.627148e-10 1.4312524e-08 -380.33262 0 1339339 -380.33262 -380.33262 -8.2587137e-09 -3.3639795e-09 -1.5588864e-08 -5.8232977e-09 -380.33262 0 Loop time of 1.35948 on 1 procs for 671 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.332553873 -380.332617575 -380.332617575 Force two-norm initial, final = 0.176873 1.51288e-11 Force max component initial, final = 0.135997 1.36171e-11 Final line search alpha, max atom move = 1 1.36171e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2159 | 1.2159 | 1.2159 | 0.0 | 89.44 Neigh | 0.01701 | 0.01701 | 0.01701 | 0.0 | 1.25 Comm | 0.030027 | 0.030027 | 0.030027 | 0.0 | 2.21 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.06 Other | | 0.09553 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 1339339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339339 -380.27133 -380.27133 10.901403 -233.20412 82.970689 182.93764 -380.27133 0 1339400 -380.27146 -380.27146 -2.1849824 -6.7357416 -0.62886725 0.80966165 -380.27146 0 1339500 -380.27147 -380.27147 0.36373627 0.46447673 0.85798453 -0.23125245 -380.27147 0 1339600 -380.27147 -380.27147 -0.21726801 -0.088408588 -0.36570753 -0.19768792 -380.27147 0 1339700 -380.27147 -380.27147 -0.0066495162 -0.037258737 -0.05497467 0.072284859 -380.27147 0 1339800 -380.27147 -380.27147 0.0015761747 0.0037947751 0.00063239962 0.00030134925 -380.27147 0 1339900 -380.27147 -380.27147 -0.00016112441 -0.00016585773 -5.4347331e-05 -0.00026316816 -380.27147 0 1340000 -380.27147 -380.27147 -1.7264503e-07 5.4315884e-07 -1.9978088e-06 9.3671483e-07 -380.27147 0 1340100 -380.27147 -380.27147 9.5700983e-08 3.7985973e-08 9.4582158e-08 1.5453482e-07 -380.27147 0 1340138 -380.27147 -380.27147 -1.0751309e-09 -2.8932798e-09 -7.6452053e-10 4.3240774e-10 -380.27147 0 Loop time of 1.76873 on 1 procs for 799 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 = -380.27133286 -380.271468382 -380.271468382 Force two-norm initial, final = 0.270672 4.33483e-12 Force max component initial, final = 0.203717 2.52795e-12 Final line search alpha, max atom move = 1 2.52795e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5643 | 1.5643 | 1.5643 | 0.0 | 88.44 Neigh | 0.037374 | 0.037374 | 0.037374 | 0.0 | 2.11 Comm | 0.044331 | 0.044331 | 0.044331 | 0.0 | 2.51 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.05 Other | | 0.1216 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 1340138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340138 -380.19184 -380.19184 30.359355 -290.90803 112.85134 269.13476 -380.19184 0 1340200 -380.19215 -380.19215 1.2134471 6.9567515 -0.16549291 -3.1509171 -380.19215 0 1340300 -380.19215 -380.19215 -0.066320526 0.083357172 -0.35326062 0.070941875 -380.19215 0 1340400 -380.19215 -380.19215 -0.23611483 -0.07284337 -0.31235577 -0.32314534 -380.19215 0 1340500 -380.19215 -380.19215 0.00065477225 -0.0060660522 0.014289834 -0.0062594655 -380.19215 0 1340600 -380.19215 -380.19215 3.0509897e-06 -2.6012802e-05 -8.5210974e-06 4.3686868e-05 -380.19215 0 1340700 -380.19215 -380.19215 2.4872701e-07 4.1947144e-07 1.4652432e-07 1.8018529e-07 -380.19215 0 1340800 -380.19215 -380.19215 -1.7482982e-08 -2.8402082e-08 -1.4553698e-08 -9.4931671e-09 -380.19215 0 1340850 -380.19215 -380.19215 -3.9145158e-09 4.5214644e-09 -1.4028645e-08 -2.2363671e-09 -380.19215 0 Loop time of 1.29763 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.191835846 -380.192150553 -380.192150553 Force two-norm initial, final = 0.363968 1.57354e-11 Force max component initial, final = 0.254129 1.22539e-11 Final line search alpha, max atom move = 1 1.22539e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1587 | 1.1587 | 1.1587 | 0.0 | 89.29 Neigh | 0.022452 | 0.022452 | 0.022452 | 0.0 | 1.73 Comm | 0.028745 | 0.028745 | 0.028745 | 0.0 | 2.22 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.06 Other | | 0.08686 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 1340850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340850 -380.0957 -380.0957 25.574745 -389.33644 103.11025 362.95042 -380.0957 0 1340900 -380.09636 -380.09636 20.829101 5.078336 20.299376 37.109593 -380.09636 0 1341000 -380.09638 -380.09638 -1.2274173 -0.78514183 -0.011416191 -2.885694 -380.09638 0 1341100 -380.09638 -380.09638 1.1547773 1.4995537 1.4029692 0.561809 -380.09638 0 1341200 -380.09638 -380.09638 -1.0317125 -0.73631756 -1.2074104 -1.1514094 -380.09638 0 1341300 -380.09638 -380.09638 -0.00084219507 -0.0080333801 0.0026856088 0.0028211862 -380.09638 0 1341348 -380.09638 -380.09638 -0.0042355509 0.001464278 -0.01409176 -7.9170796e-05 -380.09638 0 Loop time of 0.914664 on 1 procs for 498 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.095700047 -380.096378905 -380.096378905 Force two-norm initial, final = 0.481248 1.24525e-05 Force max component initial, final = 0.340123 1.23093e-05 Final line search alpha, max atom move = 1 1.23093e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77834 | 0.77834 | 0.77834 | 0.0 | 85.10 Neigh | 0.056517 | 0.056517 | 0.056517 | 0.0 | 6.18 Comm | 0.021977 | 0.021977 | 0.021977 | 0.0 | 2.40 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.06 Other | | 0.05721 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 1341348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341348 -379.98765 -379.98765 15.725761 -451.62019 70.755921 428.04155 -379.98765 0 1341400 -379.98875 -379.98875 -3.8152302 -8.0733425 1.2756867 -4.6480347 -379.98875 0 1341500 -379.98877 -379.98877 3.8103902 4.0921033 3.0012413 4.337826 -379.98877 0 1341600 -379.98877 -379.98877 0.84453445 1.4246835 0.52729299 0.58162689 -379.98877 0 1341700 -379.98877 -379.98877 -0.12381224 -0.28129456 0.61376313 -0.70390528 -379.98877 0 1341800 -379.98877 -379.98877 0.00051449264 -0.0037757674 0.0036242853 0.0016949601 -379.98877 0 1341900 -379.98877 -379.98877 0.00088904119 -0.0018254425 0.0062703594 -0.0017777933 -379.98877 0 1342000 -379.98877 -379.98877 2.9392942e-05 2.8731917e-06 7.3009973e-05 1.2295661e-05 -379.98877 0 1342100 -379.98877 -379.98877 -1.1787687e-07 -4.4573082e-06 4.0985776e-06 5.0999727e-09 -379.98877 0 1342148 -379.98877 -379.98877 1.3013816e-09 -4.5510651e-10 -6.475716e-09 1.0834967e-08 -379.98877 0 Loop time of 1.39749 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 = -379.98765364 -379.988770794 -379.988770794 Force two-norm initial, final = 0.558735 1.271e-11 Force max component initial, final = 0.394546 9.46388e-12 Final line search alpha, max atom move = 1 9.46388e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2467 | 1.2467 | 1.2467 | 0.0 | 89.21 Neigh | 0.02684 | 0.02684 | 0.02684 | 0.0 | 1.92 Comm | 0.031196 | 0.031196 | 0.031196 | 0.0 | 2.23 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.06 Other | | 0.0918 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 Neighbor list builds = 37 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 : 1342148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342148 -379.87646 -379.87646 45.011683 -366.76947 41.950475 459.85405 -379.87646 0 1342200 -379.87787 -379.87787 3.3771299 -1.4203821 -2.1187646 13.670536 -379.87787 0 1342300 -379.8779 -379.8779 0.26278307 0.3867541 0.095770465 0.30582464 -379.8779 0 1342400 -379.8779 -379.8779 0.013721715 0.097159847 -0.071333183 0.015338482 -379.8779 0 1342500 -379.8779 -379.8779 -0.013386529 -0.062737013 0.014397146 0.0081802811 -379.8779 0 1342600 -379.8779 -379.8779 1.1834707e-05 0.0002392989 0.00016826651 -0.00037206128 -379.8779 0 1342650 -379.8779 -379.8779 1.0196499e-07 -1.7060701e-05 2.2771118e-05 -5.4045217e-06 -379.8779 0 Loop time of 0.923549 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 = -379.876459799 -379.877903821 -379.877903821 Force two-norm initial, final = 0.531498 2.9146e-08 Force max component initial, final = 0.401752 1.98939e-08 Final line search alpha, max atom move = 1 1.98939e-08 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81074 | 0.81074 | 0.81074 | 0.0 | 87.79 Neigh | 0.030031 | 0.030031 | 0.030031 | 0.0 | 3.25 Comm | 0.021141 | 0.021141 | 0.021141 | 0.0 | 2.29 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.06 Other | | 0.061 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 1342650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342650 -379.773 -379.773 84.817097 -225.75032 19.5713 460.63031 -379.773 0 1342700 -379.7745 -379.7745 -0.60517351 -13.068745 -1.4964516 12.749676 -379.7745 0 1342800 -379.77453 -379.77453 -0.13459463 1.5823955 -0.86820807 -1.1179713 -379.77453 0 1342900 -379.77453 -379.77453 -0.1020882 -0.41245622 -0.054064758 0.16025638 -379.77453 0 1343000 -379.77453 -379.77453 0.022173782 0.037509776 0.019809482 0.0092020887 -379.77453 0 1343100 -379.77453 -379.77453 0.00017722045 0.00051452082 -0.00049943745 0.00051657797 -379.77453 0 1343200 -379.77453 -379.77453 -3.6812772e-06 4.1406974e-08 -1.1267311e-05 1.8207191e-07 -379.77453 0 1343300 -379.77453 -379.77453 4.4746141e-08 9.71051e-07 -3.410188e-08 -8.027107e-07 -379.77453 0 1343399 -379.77453 -379.77453 -3.3619192e-09 -2.3759748e-09 -9.7094583e-10 -6.7388369e-09 -379.77453 0 Loop time of 1.37979 on 1 procs for 749 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.772998708 -379.774529545 -379.774529545 Force two-norm initial, final = 0.46773 9.54172e-12 Force max component initial, final = 0.402461 5.88727e-12 Final line search alpha, max atom move = 1 5.88727e-12 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2135 | 1.2135 | 1.2135 | 0.0 | 87.95 Neigh | 0.041115 | 0.041115 | 0.041115 | 0.0 | 2.98 Comm | 0.031552 | 0.031552 | 0.031552 | 0.0 | 2.29 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.06 Other | | 0.09258 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 1343399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343399 -379.68611 -379.68611 93.410307 -162.39752 20.317401 422.31104 -379.68611 0 1343400 -379.68616 -379.68616 -136.8979 -166.56206 -115.07715 -129.05449 -379.68616 0 1343500 -379.68737 -379.68737 -11.021131 -12.595497 -19.297401 -1.1704948 -379.68737 0 1343600 -379.68737 -379.68737 -0.96092848 -2.042342 -0.89019263 0.049749242 -379.68737 0 1343700 -379.68737 -379.68737 -0.73233712 -0.74386005 -1.248496 -0.20465528 -379.68737 0 1343800 -379.68737 -379.68737 0.030363865 -0.01701005 0.051059565 0.057042081 -379.68737 0 1343900 -379.68737 -379.68737 0.00072404815 0.0010582876 0.00043631821 0.0006775386 -379.68737 0 1344000 -379.68737 -379.68737 -5.9784051e-05 -9.750703e-05 -5.0745339e-06 -7.677059e-05 -379.68737 0 1344069 -379.68737 -379.68737 1.4477961e-06 5.1332314e-06 -6.2196513e-07 -1.6787797e-07 -379.68737 0 Loop time of 1.16535 on 1 procs for 670 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.686108915 -379.687371436 -379.687371436 Force two-norm initial, final = 0.412507 1.40928e-08 Force max component initial, final = 0.369027 4.48658e-09 Final line search alpha, max atom move = 1 4.48658e-09 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0284 | 1.0284 | 1.0284 | 0.0 | 88.24 Neigh | 0.033927 | 0.033927 | 0.033927 | 0.0 | 2.91 Comm | 0.026511 | 0.026511 | 0.026511 | 0.0 | 2.27 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.06 Other | | 0.0757 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 49 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344069 -379.61906 -379.61906 23.2742 -283.21048 27.049036 325.98405 -379.61906 0 1344100 -379.6197 -379.6197 -11.112479 -3.6900217 -11.641925 -18.00549 -379.6197 0 1344200 -379.61974 -379.61974 -0.51640778 -1.7963894 0.67273517 -0.42556907 -379.61974 0 1344300 -379.61974 -379.61974 -0.40286643 -0.36674378 -0.81316 -0.028695509 -379.61974 0 1344400 -379.61974 -379.61974 -0.069345751 -0.62099604 0.21703727 0.19592152 -379.61974 0 1344500 -379.61974 -379.61974 9.1462969e-05 0.0018378515 0.00052560409 -0.0020890667 -379.61974 0 1344600 -379.61974 -379.61974 0.00030766908 0.00034699182 0.00034832721 0.00022768821 -379.61974 0 1344700 -379.61974 -379.61974 -4.9458712e-07 -4.5096291e-07 -5.2747022e-07 -5.0532824e-07 -379.61974 0 1344800 -379.61974 -379.61974 -8.4403807e-09 -1.0930997e-08 -1.2294908e-08 -2.0952368e-09 -379.61974 0 1344848 -379.61974 -379.61974 -2.2096283e-08 -3.6486163e-08 -3.3565836e-09 -2.6446102e-08 -379.61974 0 Loop time of 1.42551 on 1 procs for 779 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.619061923 -379.619740574 -379.619740574 Force two-norm initial, final = 0.386371 4.07026e-11 Force max component initial, final = 0.284894 3.18948e-11 Final line search alpha, max atom move = 1 3.18948e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2699 | 1.2699 | 1.2699 | 0.0 | 89.08 Neigh | 0.024848 | 0.024848 | 0.024848 | 0.0 | 1.74 Comm | 0.032341 | 0.032341 | 0.032341 | 0.0 | 2.27 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.06 Other | | 0.09733 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 1344848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344848 -379.57196 -379.57196 -5.7822574 -298.52417 31.338687 249.83871 -379.57196 0 1344900 -379.57227 -379.57227 -1.7874722 -7.2539965 -2.1311434 4.0227234 -379.57227 0 1345000 -379.57228 -379.57228 -0.30187056 -0.42041912 -0.40618196 -0.07901061 -379.57228 0 1345100 -379.57228 -379.57228 -0.31045212 0.07897339 -0.46595101 -0.54437873 -379.57228 0 1345200 -379.57228 -379.57228 -0.092121551 0.70109708 -1.5198351 0.54237333 -379.57228 0 1345300 -379.57228 -379.57228 -0.0063634184 -0.0041411671 0.002504975 -0.017454063 -379.57228 0 1345400 -379.57228 -379.57228 -0.0038461319 -0.00098746082 -0.0044818052 -0.0060691297 -379.57228 0 1345500 -379.57228 -379.57228 -0.0019158371 -0.0022397193 2.300234e-05 -0.0035307942 -379.57228 0 1345520 -379.57228 -379.57228 -0.00039279566 -0.00072378956 -0.00013302662 -0.00032157081 -379.57228 0 Loop time of 1.24861 on 1 procs for 672 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.571956789 -379.572275273 -379.572275273 Force two-norm initial, final = 0.344548 7.15124e-07 Force max component initial, final = 0.260916 6.32744e-07 Final line search alpha, max atom move = 1 6.32744e-07 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1061 | 1.1061 | 1.1061 | 0.0 | 88.58 Neigh | 0.028051 | 0.028051 | 0.028051 | 0.0 | 2.25 Comm | 0.028502 | 0.028502 | 0.028502 | 0.0 | 2.28 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.06 Other | | 0.08508 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 1345520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345520 -379.54739 -379.54739 33.558146 -135.30592 27.961992 208.01837 -379.54739 0 1345600 -379.54754 -379.54754 -3.394071 -7.9868002 -3.6555432 1.4601303 -379.54754 0 1345700 -379.54754 -379.54754 -1.7123628 -2.3516687 -3.5044317 0.71901205 -379.54754 0 1345800 -379.54754 -379.54754 -0.98729262 -0.97858033 -1.4550092 -0.52828836 -379.54754 0 1345900 -379.54754 -379.54754 2.2330875 2.2336926 2.3813882 2.0841817 -379.54754 0 1346000 -379.54754 -379.54754 -0.02355352 -0.034909169 -0.023989955 -0.011761435 -379.54754 0 1346017 -379.54754 -379.54754 0.019679555 0.029716775 0.007624343 0.021697548 -379.54754 0 Loop time of 0.879926 on 1 procs for 497 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.547390832 -379.547542479 -379.547542479 Force two-norm initial, final = 0.21995 4.08565e-05 Force max component initial, final = 0.18182 2.5978e-05 Final line search alpha, max atom move = 1 2.5978e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7825 | 0.7825 | 0.7825 | 0.0 | 88.93 Neigh | 0.018066 | 0.018066 | 0.018066 | 0.0 | 2.05 Comm | 0.020345 | 0.020345 | 0.020345 | 0.0 | 2.31 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.06 Other | | 0.05839 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 1346017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346017 -379.54775 -379.54775 82.326052 71.561099 18.099489 157.31757 -379.54775 0 1346100 -379.5478 -379.5478 2.3262249 6.7620524 1.035393 -0.81877072 -379.5478 0 1346200 -379.5478 -379.5478 -0.23564376 0.061551229 -0.25119686 -0.51728564 -379.5478 0 1346300 -379.5478 -379.5478 0.37257849 0.58479529 0.3954088 0.13753139 -379.5478 0 1346400 -379.5478 -379.5478 0.002979939 -0.0065847877 0.00090100735 0.014623597 -379.5478 0 1346500 -379.5478 -379.5478 -0.003246259 -0.0047521029 -0.0034124926 -0.0015741816 -379.5478 0 1346600 -379.5478 -379.5478 -5.2059191e-06 -0.00038268897 8.9723845e-06 0.00035809883 -379.5478 0 1346700 -379.5478 -379.5478 1.5189045e-06 6.2290199e-07 1.4816003e-06 2.4522111e-06 -379.5478 0 1346800 -379.5478 -379.5478 -7.1372875e-08 -1.7426093e-08 -1.1101074e-07 -8.5681788e-08 -379.5478 0 1346816 -379.5478 -379.5478 3.2578651e-09 5.7316449e-10 3.0282338e-09 6.172197e-09 -379.5478 0 Loop time of 1.39764 on 1 procs for 799 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.547746078 -379.54780305 -379.54780305 Force two-norm initial, final = 0.152667 1.1746e-11 Force max component initial, final = 0.137513 5.3952e-12 Final line search alpha, max atom move = 1 5.3952e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2596 | 1.2596 | 1.2596 | 0.0 | 90.13 Neigh | 0.011333 | 0.011333 | 0.011333 | 0.0 | 0.81 Comm | 0.030959 | 0.030959 | 0.030959 | 0.0 | 2.22 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.06 Other | | 0.09469 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 1346816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346816 -379.57312 -379.57312 103.20357 234.89544 11.956571 62.758699 -379.57312 0 1346900 -379.57317 -379.57317 -1.4181726 -2.0847031 -2.6034313 0.43361667 -379.57317 0 1347000 -379.57318 -379.57318 0.15344934 0.1853211 0.12355718 0.15146975 -379.57318 0 1347100 -379.57318 -379.57318 0.0012011427 0.0082578831 0.0025122191 -0.0071666741 -379.57318 0 1347200 -379.57318 -379.57318 -0.00034479367 -0.0017220463 0.0010484577 -0.00036079239 -379.57318 0 1347300 -379.57318 -379.57318 -1.0487269e-05 -1.3956295e-05 -1.3187513e-05 -4.3179995e-06 -379.57318 0 1347400 -379.57318 -379.57318 7.2655662e-08 3.2751946e-08 -1.0172452e-07 2.8693956e-07 -379.57318 0 1347465 -379.57318 -379.57318 -5.0475271e-09 -6.0839862e-09 -5.8073588e-09 -3.2512363e-09 -379.57318 0 Loop time of 1.18508 on 1 procs for 649 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.57312125 -379.573175953 -379.573175953 Force two-norm initial, final = 0.214387 1.03603e-11 Force max component initial, final = 0.205341 5.31817e-12 Final line search alpha, max atom move = 1 5.31817e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0723 | 1.0723 | 1.0723 | 0.0 | 90.48 Neigh | 0.0027843 | 0.0027843 | 0.0027843 | 0.0 | 0.23 Comm | 0.026047 | 0.026047 | 0.026047 | 0.0 | 2.20 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.06 Other | | 0.08309 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347465 -379.62228 -379.62228 49.937593 245.86204 10.026064 -106.07532 -379.62228 0 1347500 -379.62261 -379.62261 15.061789 9.9399997 34.66084 0.58452586 -379.62261 0 1347600 -379.62263 -379.62263 6.0042269 5.8061479 -0.48654602 12.693079 -379.62263 0 1347700 -379.62263 -379.62263 -2.0087517 -2.2730637 -2.0091248 -1.7440666 -379.62263 0 1347800 -379.62263 -379.62263 -1.480809 -0.37120025 -0.038410924 -4.0328158 -379.62263 0 1347900 -379.62263 -379.62263 0.56879192 0.38116678 0.9638162 0.3613928 -379.62263 0 1348000 -379.62263 -379.62263 -0.31110026 -0.43140635 -0.11388138 -0.38801305 -379.62263 0 1348100 -379.62263 -379.62263 -0.0046375202 0.0053750812 -0.012804536 -0.0064831064 -379.62263 0 1348127 -379.62263 -379.62263 0.0038360453 0.0094623804 -0.0004663489 0.0025121046 -379.62263 0 Loop time of 1.1775 on 1 procs for 662 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.622277476 -379.622633191 -379.622633191 Force two-norm initial, final = 0.241611 8.91146e-06 Force max component initial, final = 0.21494 8.27093e-06 Final line search alpha, max atom move = 1 8.27093e-06 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0307 | 1.0307 | 1.0307 | 0.0 | 87.53 Neigh | 0.040345 | 0.040345 | 0.040345 | 0.0 | 3.43 Comm | 0.027444 | 0.027444 | 0.027444 | 0.0 | 2.33 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.06 Other | | 0.07815 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 Neighbor list builds = 53 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 : 1348127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348127 -379.69564 -379.69564 -78.824786 94.915261 3.2985698 -334.68819 -379.69564 0 1348200 -379.69691 -379.69691 7.7373261 7.5030496 -2.8631454 18.572074 -379.69691 0 1348300 -379.69695 -379.69695 2.6036756 5.0161519 4.5229746 -1.7280997 -379.69695 0 1348400 -379.69695 -379.69695 4.1713147 2.5675363 3.4368276 6.5095803 -379.69695 0 1348500 -379.69695 -379.69695 -0.068465752 -2.7048947 2.5036001 -0.0041027327 -379.69695 0 1348600 -379.69695 -379.69695 -0.050511952 -0.086464294 -0.16619614 0.10112457 -379.69695 0 1348700 -379.69695 -379.69695 -0.0027379887 -0.0039342891 -0.0032926769 -0.00098700004 -379.69695 0 1348788 -379.69695 -379.69695 -0.0015880926 -0.0038336872 0.0024500491 -0.0033806398 -379.69695 0 Loop time of 1.16288 on 1 procs for 661 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.695638285 -379.69695257 -379.69695257 Force two-norm initial, final = 0.32198 5.07596e-06 Force max component initial, final = 0.292581 3.35054e-06 Final line search alpha, max atom move = 1 3.35054e-06 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99546 | 0.99546 | 0.99546 | 0.0 | 85.60 Neigh | 0.063937 | 0.063937 | 0.063937 | 0.0 | 5.50 Comm | 0.028144 | 0.028144 | 0.028144 | 0.0 | 2.42 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.06 Other | | 0.07454 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 95 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348788 -379.79328 -379.79328 -127.80437 112.74278 -12.347642 -483.80825 -379.79328 0 1348800 -379.7949 -379.7949 10.772504 56.483273 -22.476167 -1.6895928 -379.7949 0 1348900 -379.79537 -379.79537 -2.9717818 -0.54892796 -2.4850862 -5.8813313 -379.79537 0 1349000 -379.79538 -379.79538 0.29528461 -0.23262333 0.02602069 1.0924565 -379.79538 0 1349100 -379.79538 -379.79538 0.1331784 0.11849407 0.18512939 0.09591174 -379.79538 0 1349200 -379.79538 -379.79538 0.0040889969 0.028149049 0.011928395 -0.027810453 -379.79538 0 1349300 -379.79538 -379.79538 0.0048228342 0.0066602339 0.0036625233 0.0041457454 -379.79538 0 1349400 -379.79538 -379.79538 3.3800883e-05 1.2624564e-05 6.1072465e-05 2.7705618e-05 -379.79538 0 1349500 -379.79538 -379.79538 7.915852e-07 5.6156747e-07 6.570247e-07 1.1561634e-06 -379.79538 0 1349600 -379.79538 -379.79538 -6.9743545e-09 -8.0549942e-08 -2.1622395e-08 8.1249274e-08 -379.79538 0 1349681 -379.79538 -379.79538 -1.0019983e-08 -2.1092161e-08 -9.2638659e-09 2.9607803e-10 -379.79538 0 Loop time of 2.33342 on 1 procs for 893 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 = -379.793275812 -379.795382364 -379.795382364 Force two-norm initial, final = 0.454751 2.25101e-11 Force max component initial, final = 0.422849 1.84283e-11 Final line search alpha, max atom move = 1 1.84283e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0249 | 2.0249 | 2.0249 | 0.0 | 86.78 Neigh | 0.068907 | 0.068907 | 0.068907 | 0.0 | 2.95 Comm | 0.055433 | 0.055433 | 0.055433 | 0.0 | 2.38 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.04 Other | | 0.183 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 104 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349681 -379.90807 -379.90807 -84.083555 294.55571 -39.070589 -507.73579 -379.90807 0 1349700 -379.90979 -379.90979 36.007311 17.335679 96.397013 -5.7107579 -379.90979 0 1349800 -379.91008 -379.91008 7.0963238 13.044636 5.1052085 3.1391272 -379.91008 0 1349900 -379.9101 -379.9101 0.95727146 8.7321598 -12.266258 6.4059127 -379.9101 0 1350000 -379.9101 -379.9101 -0.3390645 -0.87242564 -0.51531553 0.37054766 -379.9101 0 1350100 -379.9101 -379.9101 0.00024044872 7.6943996e-05 0.00015199245 0.00049240971 -379.9101 0 1350141 -379.9101 -379.9101 -3.0513799e-06 7.5230425e-05 -2.9247533e-05 -5.5137031e-05 -379.9101 0 Loop time of 1.41039 on 1 procs for 460 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.908070382 -379.910098711 -379.910098711 Force two-norm initial, final = 0.532168 1.47854e-07 Force max component initial, final = 0.443646 6.57072e-08 Final line search alpha, max atom move = 1 6.57072e-08 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2136 | 1.2136 | 1.2136 | 0.0 | 86.05 Neigh | 0.041208 | 0.041208 | 0.041208 | 0.0 | 2.92 Comm | 0.037666 | 0.037666 | 0.037666 | 0.0 | 2.67 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.04 Other | | 0.1172 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1350141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350141 -380.02729 -380.02729 -7.7096698 467.53585 -57.334735 -433.33013 -380.02729 0 1350200 -380.02867 -380.02867 -5.0399643 -9.6627077 1.527421 -6.9846063 -380.02867 0 1350300 -380.02869 -380.02869 -0.52044572 -2.2288241 2.412776 -1.745289 -380.02869 0 1350400 -380.02869 -380.02869 2.6167469 2.8531678 3.6791358 1.3179369 -380.02869 0 1350500 -380.02869 -380.02869 3.1608001 3.820868 1.8109693 3.8505629 -380.02869 0 1350600 -380.02869 -380.02869 0.047370582 0.28927388 -0.14273532 -0.0044268146 -380.02869 0 1350700 -380.02869 -380.02869 -0.0018398096 -0.01557865 0.0024091615 0.0076500598 -380.02869 0 1350800 -380.02869 -380.02869 -0.0005474905 -0.0030470553 -6.8740733e-05 0.0014733245 -380.02869 0 1350900 -380.02869 -380.02869 0.00036057901 0.00037945131 0.00032265475 0.00037963097 -380.02869 0 1351000 -380.02869 -380.02869 8.0225874e-07 8.6131882e-07 9.0010469e-07 6.453527e-07 -380.02869 0 1351100 -380.02869 -380.02869 4.7553616e-08 7.5624823e-08 4.2136047e-08 2.489998e-08 -380.02869 0 1351117 -380.02869 -380.02869 -5.0011319e-09 -4.7921022e-09 -5.6866438e-09 -4.5246495e-09 -380.02869 0 Loop time of 3.24528 on 1 procs for 976 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.027292974 -380.028692007 -380.028692007 Force two-norm initial, final = 0.571594 1.00908e-11 Force max component initial, final = 0.408445 4.9682e-12 Final line search alpha, max atom move = 1 4.9682e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9309 | 2.9309 | 2.9309 | 0.0 | 90.31 Neigh | 0.03549 | 0.03549 | 0.03549 | 0.0 | 1.09 Comm | 0.057687 | 0.057687 | 0.057687 | 0.0 | 1.78 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.01 Modify | 0.0012653 | 0.0012653 | 0.0012653 | 0.0 | 0.04 Other | | 0.2197 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1351117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351117 -380.13884 -380.13884 31.143727 479.49012 -75.306667 -310.75227 -380.13884 0 1351200 -380.13955 -380.13955 -6.3914095 -7.0528403 -12.365911 0.24452263 -380.13955 0 1351300 -380.13956 -380.13956 0.78343902 0.55182353 0.9706345 0.82785904 -380.13956 0 1351400 -380.13956 -380.13956 0.54261367 0.31731633 0.035127927 1.2753968 -380.13956 0 1351500 -380.13956 -380.13956 -0.26926338 -0.37070845 -0.27930363 -0.15777805 -380.13956 0 1351600 -380.13956 -380.13956 -0.0056662894 -0.010284912 -0.0066909056 -2.3050475e-05 -380.13956 0 1351611 -380.13956 -380.13956 0.012230721 0.022295075 0.0045627134 0.0098343735 -380.13956 0 Loop time of 1.3613 on 1 procs for 494 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 = -380.138838767 -380.139557792 -380.139557792 Force two-norm initial, final = 0.51084 3.17674e-05 Force max component initial, final = 0.418856 1.94687e-05 Final line search alpha, max atom move = 1 1.94687e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1005 | 1.1005 | 1.1005 | 0.0 | 80.84 Neigh | 0.10435 | 0.10435 | 0.10435 | 0.0 | 7.67 Comm | 0.054169 | 0.054169 | 0.054169 | 0.0 | 3.98 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.04 Other | | 0.1016 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 1351611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351611 -380.23507 -380.23507 42.509464 394.38253 -78.444604 -188.40954 -380.23507 0 1351700 -380.23534 -380.23534 5.2233809 21.51861 7.0768034 -12.92527 -380.23534 0 1351800 -380.23534 -380.23534 -0.10787813 -0.075292267 0.14539335 -0.39373546 -380.23534 0 1351900 -380.23534 -380.23534 -0.022813556 -0.044274 -0.019868073 -0.0042985936 -380.23534 0 1351982 -380.23534 -380.23534 -0.00025486805 -0.0013959118 0.00047968706 0.00015162061 -380.23534 0 Loop time of 1.0493 on 1 procs for 371 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 = -380.235074002 -380.235344522 -380.235344522 Force two-norm initial, final = 0.391187 4.63768e-06 Force max component initial, final = 0.344505 1.21904e-06 Final line search alpha, max atom move = 1 1.21904e-06 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79209 | 0.79209 | 0.79209 | 0.0 | 75.49 Neigh | 0.15073 | 0.15073 | 0.15073 | 0.0 | 14.37 Comm | 0.03316 | 0.03316 | 0.03316 | 0.0 | 3.16 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.04 Other | | 0.07279 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1351982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351982 -380.3126 -380.3126 43.926804 322.08438 -44.066333 -146.23763 -380.3126 0 1352000 -380.31272 -380.31272 -5.9529769 0.86776457 -14.694775 -4.0319205 -380.31272 0 1352100 -380.31273 -380.31273 -3.0839821 -1.6818234 -2.0639939 -5.5061289 -380.31273 0 1352200 -380.31273 -380.31273 -0.4470423 -1.2167492 -0.44328006 0.31890238 -380.31273 0 1352300 -380.31273 -380.31273 -0.34575002 1.0078462 -1.4281425 -0.61695371 -380.31273 0 1352400 -380.31273 -380.31273 0.098119114 0.067680625 -0.010864291 0.23754101 -380.31273 0 1352500 -380.31273 -380.31273 0.0074123242 0.0083406087 0.0072879448 0.006608419 -380.31273 0 1352600 -380.31273 -380.31273 -5.4526839e-05 -2.8909087e-05 -9.6452795e-05 -3.8218635e-05 -380.31273 0 1352700 -380.31273 -380.31273 2.0322131e-06 1.5599994e-06 1.4585266e-06 3.0781134e-06 -380.31273 0 1352739 -380.31273 -380.31273 -3.8121564e-09 6.7740221e-08 5.9075336e-08 -1.3825203e-07 -380.31273 0 Loop time of 2.65424 on 1 procs for 757 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.312604261 -380.31273121 -380.31273121 Force two-norm initial, final = 0.31265 1.66411e-10 Force max component initial, final = 0.281353 1.20784e-10 Final line search alpha, max atom move = 1 1.20784e-10 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4412 | 2.4412 | 2.4412 | 0.0 | 91.97 Neigh | 0.043149 | 0.043149 | 0.043149 | 0.0 | 1.63 Comm | 0.049667 | 0.049667 | 0.049667 | 0.0 | 1.87 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.04 Other | | 0.119 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 1352739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352739 -380.37126 -380.37126 20.708105 225.60761 6.3856429 -169.86894 -380.37126 0 1352800 -380.37137 -380.37137 -3.2819508 -5.2528193 -0.92441282 -3.6686203 -380.37137 0 1352900 -380.37138 -380.37138 -0.32371008 -1.8933151 -0.94647034 1.8686552 -380.37138 0 1353000 -380.37138 -380.37138 0.22490506 0.47108234 0.19006624 0.013566585 -380.37138 0 1353100 -380.37138 -380.37138 0.024957661 0.024144496 0.030063331 0.020665158 -380.37138 0 1353200 -380.37138 -380.37138 -5.9780885e-05 -8.6172952e-05 3.5733865e-06 -9.6743091e-05 -380.37138 0 1353300 -380.37138 -380.37138 -4.5015465e-08 1.052079e-08 -7.5014768e-08 -7.0552416e-08 -380.37138 0 1353340 -380.37138 -380.37138 2.6427567e-09 2.7512301e-10 1.8595213e-09 5.7936258e-09 -380.37138 0 Loop time of 2.09523 on 1 procs for 601 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 = -380.371261798 -380.371377481 -380.371377481 Force two-norm initial, final = 0.247901 6.31533e-12 Force max component initial, final = 0.19708 5.06164e-12 Final line search alpha, max atom move = 1 5.06164e-12 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8081 | 1.8081 | 1.8081 | 0.0 | 86.30 Neigh | 0.062095 | 0.062095 | 0.062095 | 0.0 | 2.96 Comm | 0.052528 | 0.052528 | 0.052528 | 0.0 | 2.51 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.04 Other | | 0.1716 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 1353340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353340 -380.41164 -380.41164 -4.9037497 103.18193 62.230437 -180.12361 -380.41164 0 1353400 -380.41175 -380.41175 2.1454558 -4.5473241 -0.3246924 11.308384 -380.41175 0 1353500 -380.41175 -380.41175 -0.34692111 -1.6024244 -0.62767434 1.1893354 -380.41175 0 1353600 -380.41175 -380.41175 0.12286548 -0.1841731 0.013842874 0.53892665 -380.41175 0 1353700 -380.41175 -380.41175 0.21375082 -0.08382591 -0.02494661 0.75002498 -380.41175 0 1353800 -380.41175 -380.41175 0.0069322154 0.011961249 0.0044824127 0.0043529842 -380.41175 0 1353900 -380.41175 -380.41175 0.0042443312 0.0042186928 0.0043020092 0.0042122916 -380.41175 0 1354000 -380.41175 -380.41175 -2.4652023e-05 -9.5270969e-06 -5.5342122e-05 -9.0868516e-06 -380.41175 0 1354100 -380.41175 -380.41175 1.2716581e-06 -2.1461014e-05 2.150781e-05 3.7681785e-06 -380.41175 0 1354200 -380.41175 -380.41175 -1.5639057e-10 5.0710602e-09 1.0275663e-08 -1.5815894e-08 -380.41175 0 1354300 -380.41175 -380.41175 -7.0132187e-09 -3.6372615e-09 2.6349882e-09 -2.0037383e-08 -380.41175 0 1354304 -380.41175 -380.41175 -1.2716152e-09 -6.2568115e-10 -2.5827215e-09 -6.0644278e-10 -380.41175 0 Loop time of 2.77279 on 1 procs for 964 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.41163792 -380.411753874 -380.411753874 Force two-norm initial, final = 0.190858 2.94996e-12 Force max component initial, final = 0.157346 2.25602e-12 Final line search alpha, max atom move = 1 2.25602e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4368 | 2.4368 | 2.4368 | 0.0 | 87.88 Neigh | 0.031411 | 0.031411 | 0.031411 | 0.0 | 1.13 Comm | 0.054738 | 0.054738 | 0.054738 | 0.0 | 1.97 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.0010867 | 0.0010867 | 0.0010867 | 0.0 | 0.04 Other | | 0.2485 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 1354304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354304 -380.43356 -380.43356 -12.805634 -17.656369 120.67066 -141.4312 -380.43356 0 1354400 -380.43364 -380.43364 -3.0159497 1.1395953 -1.109989 -9.0774555 -380.43364 0 1354500 -380.43364 -380.43364 1.7606156 0.73335718 0.31617933 4.2323102 -380.43364 0 1354600 -380.43364 -380.43364 -0.66943667 -0.6552965 -0.66849198 -0.68452154 -380.43364 0 1354700 -380.43364 -380.43364 -0.24205587 -0.11205916 -0.22362388 -0.39048459 -380.43364 0 1354800 -380.43364 -380.43364 0.0045237907 0.005388444 0.0039962185 0.0041867096 -380.43364 0 1354900 -380.43364 -380.43364 -0.0016215439 -0.0021428095 -0.0018435878 -0.00087823425 -380.43364 0 1355000 -380.43364 -380.43364 0.00022880358 0.00031957962 0.00048104134 -0.00011421022 -380.43364 0 1355100 -380.43364 -380.43364 -3.3974566e-08 -4.5565791e-08 -6.4071684e-08 7.7137755e-09 -380.43364 0 1355200 -380.43364 -380.43364 -1.0155158e-08 -1.3502326e-08 -1.8240432e-08 1.277285e-09 -380.43364 0 1355204 -380.43364 -380.43364 -1.9079839e-09 -4.8013344e-09 -3.8369405e-09 2.9143231e-09 -380.43364 0 Loop time of 2.47822 on 1 procs for 900 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 = -380.433561679 -380.433642679 -380.433642679 Force two-norm initial, final = 0.164499 1.09966e-11 Force max component initial, final = 0.123544 4.19401e-12 Final line search alpha, max atom move = 1 4.19401e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1888 | 2.1888 | 2.1888 | 0.0 | 88.32 Neigh | 0.035483 | 0.035483 | 0.035483 | 0.0 | 1.43 Comm | 0.036248 | 0.036248 | 0.036248 | 0.0 | 1.46 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.0010026 | 0.0010026 | 0.0010026 | 0.0 | 0.04 Other | | 0.2165 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35982 ave 35982 max 35982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35982 Ave neighs/atom = 310.19 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 : 1355204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355204 -380.43617 -380.43617 -6.6513965 -130.06985 178.71568 -68.600018 -380.43617 0 1355300 -380.43621 -380.43621 1.0977498 1.3870922 1.6772958 0.22886126 -380.43621 0 1355400 -380.43621 -380.43621 -0.35768457 -0.49759709 -0.16008139 -0.41537524 -380.43621 0 1355500 -380.43621 -380.43621 -0.0029468024 -0.0026132822 -0.0059095993 -0.00031752572 -380.43621 0 1355600 -380.43621 -380.43621 -2.7749702e-05 0.00066237845 -0.00061280417 -0.00013282338 -380.43621 0 1355654 -380.43621 -380.43621 -1.6526848e-05 -4.6846795e-05 4.1435477e-05 -4.4169226e-05 -380.43621 0 Loop time of 1.09152 on 1 procs for 450 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 = -380.436171091 -380.436214585 -380.436214585 Force two-norm initial, final = 0.202663 7.44338e-08 Force max component initial, final = 0.156108 4.09243e-08 Final line search alpha, max atom move = 1 4.09243e-08 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92695 | 0.92695 | 0.92695 | 0.0 | 84.92 Neigh | 0.010798 | 0.010798 | 0.010798 | 0.0 | 0.99 Comm | 0.018543 | 0.018543 | 0.018543 | 0.0 | 1.70 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.05 Other | | 0.1346 | | | 12.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 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 : 1355654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355654 -380.41819 -380.41819 9.2131227 -217.25194 223.20856 21.682749 -380.41819 0 1355700 -380.41823 -380.41823 2.5256452 1.5132084 0.41732782 5.6463995 -380.41823 0 1355800 -380.41823 -380.41823 -0.86135118 -1.1053824 -2.9088655 1.4301944 -380.41823 0 1355900 -380.41823 -380.41823 -0.091195146 0.28030558 0.45019033 -1.0040814 -380.41823 0 1356000 -380.41823 -380.41823 0.17005275 0.23540575 0.044224471 0.23052804 -380.41823 0 1356100 -380.41823 -380.41823 -0.048563648 -0.060578073 -0.032934529 -0.052178342 -380.41823 0 1356102 -380.41823 -380.41823 0.014814006 0.015339406 0.0099714097 0.019131202 -380.41823 0 Loop time of 1.41749 on 1 procs for 448 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.41818743 -380.418228593 -380.418228593 Force two-norm initial, final = 0.272853 2.48947e-05 Force max component initial, final = 0.19497 1.67108e-05 Final line search alpha, max atom move = 1 1.67108e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2603 | 1.2603 | 1.2603 | 0.0 | 88.91 Neigh | 0.015253 | 0.015253 | 0.015253 | 0.0 | 1.08 Comm | 0.030024 | 0.030024 | 0.030024 | 0.0 | 2.12 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.04 Other | | 0.1112 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35986 ave 35986 max 35986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35986 Ave neighs/atom = 310.224 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356102 -380.37829 -380.37829 27.408991 -272.43608 238.0778 116.58525 -380.37829 0 1356200 -380.37837 -380.37837 -0.001355661 -1.2172455 -1.2698871 2.4830656 -380.37837 0 1356300 -380.37837 -380.37837 0.13620506 0.35842541 0.17367945 -0.12348969 -380.37837 0 1356400 -380.37837 -380.37837 0.077413169 0.094761111 0.049734823 0.087743572 -380.37837 0 1356500 -380.37837 -380.37837 0.027412554 0.053306721 0.013214014 0.015716926 -380.37837 0 1356512 -380.37837 -380.37837 0.081556488 0.12742145 0.036670301 0.080577716 -380.37837 0 Loop time of 0.896137 on 1 procs for 410 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 = -380.3782912 -380.378367539 -380.378367539 Force two-norm initial, final = 0.332272 0.000149912 Force max component initial, final = 0.237971 0.000111329 Final line search alpha, max atom move = 1 0.000111329 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80656 | 0.80656 | 0.80656 | 0.0 | 90.00 Neigh | 0.012582 | 0.012582 | 0.012582 | 0.0 | 1.40 Comm | 0.018724 | 0.018724 | 0.018724 | 0.0 | 2.09 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.06 Other | | 0.05768 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 1356512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356512 -380.31671 -380.31671 25.071879 -337.60968 201.86462 210.9607 -380.31671 0 1356600 -380.31687 -380.31687 -2.7915617 0.65466282 -3.9548323 -5.0745155 -380.31687 0 1356700 -380.31687 -380.31687 0.1976826 0.22517143 -0.089469021 0.45734538 -380.31687 0 1356800 -380.31687 -380.31687 0.022111046 0.027175978 0.014115879 0.025041283 -380.31687 0 1356900 -380.31687 -380.31687 0.00056581019 0.0018522406 -0.00042020415 0.00026539409 -380.31687 0 1357000 -380.31687 -380.31687 0.00022942169 0.00017936945 0.00022987552 0.00027902012 -380.31687 0 1357100 -380.31687 -380.31687 -5.7562062e-09 5.1219882e-07 -5.2848645e-07 -9.8098957e-10 -380.31687 0 1357137 -380.31687 -380.31687 -3.6089033e-08 -8.6113281e-08 -1.1566556e-07 9.3511739e-08 -380.31687 0 Loop time of 1.62234 on 1 procs for 625 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.316710682 -380.31687278 -380.31687278 Force two-norm initial, final = 0.390847 1.82487e-10 Force max component initial, final = 0.294905 1.0102e-10 Final line search alpha, max atom move = 1 1.0102e-10 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4763 | 1.4763 | 1.4763 | 0.0 | 91.00 Neigh | 0.043514 | 0.043514 | 0.043514 | 0.0 | 2.68 Comm | 0.026057 | 0.026057 | 0.026057 | 0.0 | 1.61 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.04 Other | | 0.07569 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 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 : 1357137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357137 -380.38376 -380.38376 -112.9416 -92.652485 213.49374 -459.66606 -380.38376 0 1357200 -380.38449 -380.38449 -5.095649 -15.412599 8.629943 -8.504291 -380.38449 0 1357300 -380.38451 -380.38451 -8.0674353 -5.9083253 -6.151487 -12.142494 -380.38451 0 1357400 -380.38452 -380.38452 0.93227986 -0.72775359 -0.65649215 4.1810853 -380.38452 0 1357500 -380.38452 -380.38452 -0.097703471 -1.1201738 0.64166506 0.18539835 -380.38452 0 1357600 -380.38452 -380.38452 -0.026856075 0.016156593 0.01069947 -0.10742429 -380.38452 0 1357700 -380.38452 -380.38452 0.010481485 0.062772181 0.040509915 -0.071837642 -380.38452 0 1357800 -380.38452 -380.38452 0.0015790011 0.003168336 0.0028889822 -0.0013203149 -380.38452 0 1357900 -380.38452 -380.38452 6.3713507e-05 0.00061382593 -0.00034958019 -7.3105214e-05 -380.38452 0 1358000 -380.38452 -380.38452 -1.9746194e-08 2.9173024e-07 2.1095599e-07 -5.6192482e-07 -380.38452 0 1358032 -380.38452 -380.38452 3.6018184e-09 3.5036563e-09 5.8211248e-09 1.480674e-09 -380.38452 0 Loop time of 2.6788 on 1 procs for 895 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 = -380.383763667 -380.384517651 -380.384517651 Force two-norm initial, final = 0.458148 1.4699e-11 Force max component initial, final = 0.40153 5.08355e-12 Final line search alpha, max atom move = 1 5.08355e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4146 | 2.4146 | 2.4146 | 0.0 | 90.14 Neigh | 0.075562 | 0.075562 | 0.075562 | 0.0 | 2.82 Comm | 0.081939 | 0.081939 | 0.081939 | 0.0 | 3.06 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0010519 | 0.0010519 | 0.0010519 | 0.0 | 0.04 Other | | 0.1054 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35982 ave 35982 max 35982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35982 Ave neighs/atom = 310.19 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 : 1358032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358032 -380.314 -380.314 -15.402164 -430.03683 118.26138 265.56895 -380.314 0 1358100 -380.31423 -380.31423 -10.149196 -9.0009626 -11.325873 -10.120753 -380.31423 0 1358200 -380.31424 -380.31424 0.21054897 0.42318061 -0.61161736 0.82008366 -380.31424 0 1358300 -380.31424 -380.31424 0.078473958 0.17772771 -0.058521851 0.11621601 -380.31424 0 1358400 -380.31424 -380.31424 0.0022539178 -0.14738184 -0.14253379 0.29667739 -380.31424 0 1358500 -380.31424 -380.31424 0.0042091584 0.0029644763 0.0082183486 0.0014446504 -380.31424 0 1358600 -380.31424 -380.31424 0.0034067307 0.0010352777 0.0012469177 0.0079379968 -380.31424 0 1358700 -380.31424 -380.31424 0.00072301067 0.0053908038 -0.0036511148 0.00042934301 -380.31424 0 1358800 -380.31424 -380.31424 5.0370436e-06 1.7042556e-05 -7.9654342e-06 6.0340091e-06 -380.31424 0 1358812 -380.31424 -380.31424 7.7516064e-06 2.7588056e-05 -1.6905075e-05 1.2571837e-05 -380.31424 0 Loop time of 2.35935 on 1 procs for 780 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 = -380.313996966 -380.314236104 -380.314236104 Force two-norm initial, final = 0.454822 3.18238e-08 Force max component initial, final = 0.375617 2.41037e-08 Final line search alpha, max atom move = 1 2.41037e-08 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0804 | 2.0804 | 2.0804 | 0.0 | 88.17 Neigh | 0.017422 | 0.017422 | 0.017422 | 0.0 | 0.74 Comm | 0.059834 | 0.059834 | 0.059834 | 0.0 | 2.54 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.04 Other | | 0.2006 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35982 ave 35982 max 35982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35982 Ave neighs/atom = 310.19 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 : 1358812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358812 -380.23077 -380.23077 5.8369611 -447.31636 59.315782 405.51147 -380.23077 0 1358900 -380.23137 -380.23137 -14.465056 -2.5685245 -22.059196 -18.767449 -380.23137 0 1359000 -380.23138 -380.23138 0.78931879 1.9316195 0.13262623 0.30371066 -380.23138 0 1359100 -380.23138 -380.23138 0.92170908 0.54917321 0.83999535 1.3759587 -380.23138 0 1359200 -380.23138 -380.23138 -0.61318381 -0.82309252 -0.36272862 -0.6537303 -380.23138 0 1359300 -380.23138 -380.23138 -0.025842662 0.044541055 -0.055915694 -0.066153347 -380.23138 0 1359400 -380.23138 -380.23138 0.00016384433 0.00021843969 0.00037505021 -0.0001019569 -380.23138 0 1359500 -380.23138 -380.23138 3.4840238e-05 2.9725297e-05 2.139925e-05 5.3396168e-05 -380.23138 0 1359600 -380.23138 -380.23138 -3.5714713e-08 -9.5369842e-09 -6.1552316e-08 -3.605484e-08 -380.23138 0 1359669 -380.23138 -380.23138 -7.426285e-09 -6.6928174e-09 -5.9418814e-09 -9.6441563e-09 -380.23138 0 Loop time of 2.94316 on 1 procs for 857 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 = -380.230773129 -380.231376322 -380.231376322 Force two-norm initial, final = 0.534759 1.19974e-11 Force max component initial, final = 0.390705 8.42178e-12 Final line search alpha, max atom move = 1 8.42178e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6128 | 2.6128 | 2.6128 | 0.0 | 88.77 Neigh | 0.083397 | 0.083397 | 0.083397 | 0.0 | 2.83 Comm | 0.038445 | 0.038445 | 0.038445 | 0.0 | 1.31 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.0010998 | 0.0010998 | 0.0010998 | 0.0 | 0.04 Other | | 0.2073 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 1359669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359669 -380.1429 -380.1429 63.154391 -354.79234 42.107266 502.14825 -380.1429 0 1359700 -380.14387 -380.14387 -7.02532 -15.152354 9.8965765 -15.820182 -380.14387 0 1359800 -380.14394 -380.14394 -0.90348912 -2.6013397 1.6832313 -1.7923589 -380.14394 0 1359900 -380.14394 -380.14394 -0.098166152 -0.19940904 -0.00086429349 -0.094225125 -380.14394 0 1360000 -380.14394 -380.14394 0.013807076 0.042505397 0.0068146645 -0.0078988333 -380.14394 0 1360100 -380.14394 -380.14394 -2.3093452e-05 -0.00023724232 -0.00031174225 0.00047970421 -380.14394 0 1360200 -380.14394 -380.14394 3.6862451e-05 3.5622003e-05 4.5955341e-05 2.9010009e-05 -380.14394 0 1360300 -380.14394 -380.14394 2.3170986e-07 2.4443662e-07 2.08829e-07 2.4186396e-07 -380.14394 0 1360381 -380.14394 -380.14394 -2.0628633e-09 1.1621878e-08 -4.4509766e-09 -1.3359492e-08 -380.14394 0 Loop time of 1.89247 on 1 procs for 712 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 = -380.142900924 -380.143937053 -380.143937053 Force two-norm initial, final = 0.548055 1.6808e-11 Force max component initial, final = 0.4386 1.16665e-11 Final line search alpha, max atom move = 1 1.16665e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6123 | 1.6123 | 1.6123 | 0.0 | 85.20 Neigh | 0.11862 | 0.11862 | 0.11862 | 0.0 | 6.27 Comm | 0.029569 | 0.029569 | 0.029569 | 0.0 | 1.56 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.04 Other | | 0.131 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 1360381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360381 -380.06033 -380.06033 116.65104 -207.20543 52.613306 504.54523 -380.06033 0 1360400 -380.06137 -380.06137 35.19873 -52.936386 77.246362 81.286215 -380.06137 0 1360500 -380.0615 -380.0615 -0.16724287 0.44370401 0.24374348 -1.1891761 -380.0615 0 1360600 -380.0615 -380.0615 -0.11076912 -0.42671986 0.065842228 0.028570275 -380.0615 0 1360700 -380.0615 -380.0615 0.0040302901 0.005672918 0.0039423185 0.0024756338 -380.0615 0 1360800 -380.0615 -380.0615 -2.100572e-06 -2.4771467e-06 6.6329053e-06 -1.0457475e-05 -380.0615 0 1360822 -380.0615 -380.0615 3.3345659e-06 -4.8090838e-08 6.7610408e-06 3.2907476e-06 -380.0615 0 Loop time of 0.807449 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 = -380.06032726 -380.061498082 -380.061498082 Force two-norm initial, final = 0.492104 6.59683e-09 Force max component initial, final = 0.440718 5.90636e-09 Final line search alpha, max atom move = 1 5.90636e-09 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71247 | 0.71247 | 0.71247 | 0.0 | 88.24 Neigh | 0.020041 | 0.020041 | 0.020041 | 0.0 | 2.48 Comm | 0.018972 | 0.018972 | 0.018972 | 0.0 | 2.35 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.01 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.06 Other | | 0.05534 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 1360822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360822 -379.99043 -379.99043 76.811947 -217.40266 55.84658 391.99192 -379.99043 0 1360900 -379.99122 -379.99122 -1.0498858 -2.8523009 -2.0748262 1.7774697 -379.99122 0 1361000 -379.99123 -379.99123 -0.0007035349 -0.027570396 -0.12739367 0.15285346 -379.99123 0 1361083 -379.99123 -379.99123 0.045987166 0.048111912 0.03700214 0.052847446 -379.99123 0 Loop time of 0.816847 on 1 procs for 261 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 = -379.990431622 -379.991225885 -379.991225885 Force two-norm initial, final = 0.406015 8.01847e-05 Force max component initial, final = 0.342437 4.61613e-05 Final line search alpha, max atom move = 1 4.61613e-05 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68994 | 0.68994 | 0.68994 | 0.0 | 84.46 Neigh | 0.031074 | 0.031074 | 0.031074 | 0.0 | 3.80 Comm | 0.024063 | 0.024063 | 0.024063 | 0.0 | 2.95 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.03 Other | | 0.07144 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1361083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361083 -379.9355 -379.9355 -15.733096 -325.56684 43.027469 235.34008 -379.9355 0 1361100 -379.93578 -379.93578 -37.955262 -65.482699 -10.071209 -38.311877 -379.93578 0 1361200 -379.93583 -379.93583 -1.1757085 -3.0482516 0.19790397 -0.67677797 -379.93583 0 1361300 -379.93583 -379.93583 -0.046411991 -0.16144972 0.10940978 -0.087196029 -379.93583 0 1361400 -379.93583 -379.93583 -0.071392004 -0.04072033 -0.11777018 -0.055685499 -379.93583 0 1361500 -379.93583 -379.93583 0.0022357964 0.0045800338 0.0033406435 -0.0012132881 -379.93583 0 1361600 -379.93583 -379.93583 -1.4010636e-06 -6.8635629e-06 -2.0455297e-05 2.3115669e-05 -379.93583 0 1361700 -379.93583 -379.93583 4.3753487e-07 3.5512958e-08 -1.589146e-07 1.4360062e-06 -379.93583 0 1361791 -379.93583 -379.93583 4.4152383e-09 5.6347451e-09 5.443043e-09 2.1679269e-09 -379.93583 0 Loop time of 2.20921 on 1 procs for 708 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 = -379.935499656 -379.935825808 -379.935825808 Force two-norm initial, final = 0.357855 7.31166e-12 Force max component initial, final = 0.284429 4.92365e-12 Final line search alpha, max atom move = 1 4.92365e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9867 | 1.9867 | 1.9867 | 0.0 | 89.93 Neigh | 0.043712 | 0.043712 | 0.043712 | 0.0 | 1.98 Comm | 0.061491 | 0.061491 | 0.061491 | 0.0 | 2.78 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.0010989 | 0.0010989 | 0.0010989 | 0.0 | 0.05 Other | | 0.116 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 1361791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361791 -379.89822 -379.89822 -35.652261 -254.551 20.696846 126.89737 -379.89822 0 1361800 -379.8983 -379.8983 5.2738604 4.8046468 -3.299491 14.316426 -379.8983 0 1361900 -379.89832 -379.89832 2.3096638 2.1487613 2.7148909 2.0653392 -379.89832 0 1362000 -379.89832 -379.89832 -0.053061773 -0.010443252 -0.016758159 -0.13198391 -379.89832 0 1362100 -379.89832 -379.89832 -0.004747801 -0.0070845784 -0.0091183375 0.0019595129 -379.89832 0 1362200 -379.89832 -379.89832 0.00024515993 -0.0010317732 0.0023029004 -0.0005356474 -379.89832 0 1362300 -379.89832 -379.89832 -1.3375662e-06 -4.8832496e-06 -2.8138032e-06 3.6843541e-06 -379.89832 0 1362400 -379.89832 -379.89832 3.1990952e-07 1.8820157e-06 3.7548358e-07 -1.2977707e-06 -379.89832 0 1362500 -379.89832 -379.89832 1.4588602e-09 4.8810856e-09 4.9482197e-09 -5.4527247e-09 -379.89832 0 1362508 -379.89832 -379.89832 1.8650182e-08 2.8451521e-08 1.2112697e-08 1.5386328e-08 -379.89832 0 Loop time of 2.37153 on 1 procs for 717 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 = -379.898219876 -379.898319537 -379.898319537 Force two-norm initial, final = 0.250953 3.11506e-11 Force max component initial, final = 0.222387 2.48596e-11 Final line search alpha, max atom move = 1 2.48596e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1767 | 2.1767 | 2.1767 | 0.0 | 91.78 Neigh | 0.035644 | 0.035644 | 0.035644 | 0.0 | 1.50 Comm | 0.030566 | 0.030566 | 0.030566 | 0.0 | 1.29 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.04 Other | | 0.1276 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 1362508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362508 -379.88242 -379.88242 -14.533633 -79.760154 -7.4725495 43.631806 -379.88242 0 1362600 -379.88243 -379.88243 -1.579113 -1.8218936 -2.1587822 -0.75666321 -379.88243 0 1362700 -379.88243 -379.88243 0.0012037231 0.031013038 -0.0047568606 -0.022645008 -379.88243 0 1362737 -379.88243 -379.88243 -0.16646202 -0.1477361 -0.17595889 -0.17569106 -379.88243 0 Loop time of 0.402252 on 1 procs for 229 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 = -379.882423252 -379.882432757 -379.882432757 Force two-norm initial, final = 0.080137 0.00025342 Force max component initial, final = 0.0696808 0.000153721 Final line search alpha, max atom move = 1 0.000153721 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36318 | 0.36318 | 0.36318 | 0.0 | 90.29 Neigh | 0.0025091 | 0.0025091 | 0.0025091 | 0.0 | 0.62 Comm | 0.0088959 | 0.0088959 | 0.0088959 | 0.0 | 2.21 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.07 Other | | 0.02736 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1362737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362737 -379.88998 -379.88998 9.8958479 106.24778 -34.706834 -41.853404 -379.88998 0 1362800 -379.89002 -379.89002 2.5760555 6.1431673 0.68547797 0.89952132 -379.89002 0 1362900 -379.89002 -379.89002 -0.66841262 0.0067115202 -0.83228327 -1.1796661 -379.89002 0 1363000 -379.89002 -379.89002 -0.013849713 -0.095748511 -0.0011632836 0.055362656 -379.89002 0 1363100 -379.89002 -379.89002 0.00028141443 0.00023693842 0.00027337158 0.00033393329 -379.89002 0 1363200 -379.89002 -379.89002 4.0505895e-06 -2.9641491e-05 -1.0182979e-05 5.1976239e-05 -379.89002 0 1363300 -379.89002 -379.89002 1.265379e-05 9.4372496e-06 1.5091886e-05 1.3432235e-05 -379.89002 0 1363400 -379.89002 -379.89002 1.0091576e-07 5.9986242e-08 1.1365838e-07 1.2910267e-07 -379.89002 0 1363427 -379.89002 -379.89002 2.783968e-09 -1.2696326e-09 -9.3641321e-10 1.055795e-08 -379.89002 0 Loop time of 1.81228 on 1 procs for 690 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 = -379.889981356 -379.890022281 -379.890022281 Force two-norm initial, final = 0.106648 1.38499e-11 Force max component initial, final = 0.0928203 9.2239e-12 Final line search alpha, max atom move = 1 9.2239e-12 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6301 | 1.6301 | 1.6301 | 0.0 | 89.94 Neigh | 0.0088842 | 0.0088842 | 0.0088842 | 0.0 | 0.49 Comm | 0.026849 | 0.026849 | 0.026849 | 0.0 | 1.48 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.04 Other | | 0.1456 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1363427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363427 -379.92036 -379.92036 3.899094 215.70833 -53.462281 -150.54877 -379.92036 0 1363500 -379.9206 -379.9206 -0.62121745 1.6914656 -0.1305953 -3.4245226 -379.9206 0 1363600 -379.9206 -379.9206 -2.6791745 -4.0858946 -2.2060674 -1.7455615 -379.9206 0 1363700 -379.9206 -379.9206 -0.30730392 -1.6636792 -0.30684828 1.0486157 -379.9206 0 1363800 -379.9206 -379.9206 0.53482575 -0.21132256 1.5048278 0.31097203 -379.9206 0 1363900 -379.9206 -379.9206 0.0089889014 0.0057607189 0.01346927 0.0077367151 -379.9206 0 1364000 -379.9206 -379.9206 5.9700195e-05 3.9375278e-05 9.7891189e-05 4.1834118e-05 -379.9206 0 1364100 -379.9206 -379.9206 5.9807516e-07 1.103181e-06 -7.4902167e-08 7.6594661e-07 -379.9206 0 1364200 -379.9206 -379.9206 -1.9152169e-07 -4.5965498e-07 5.1394042e-08 -1.6630413e-07 -379.9206 0 1364300 -379.9206 -379.9206 -2.5620102e-08 -1.2867006e-08 -4.0507294e-08 -2.3486007e-08 -379.9206 0 1364348 -379.9206 -379.9206 1.5000458e-09 2.4163712e-09 -8.0039892e-10 2.8841651e-09 -379.9206 0 Loop time of 2.97902 on 1 procs for 921 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.920362223 -379.920604618 -379.920604618 Force two-norm initial, final = 0.239756 3.89841e-12 Force max component initial, final = 0.188446 2.51984e-12 Final line search alpha, max atom move = 1 2.51984e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6122 | 2.6122 | 2.6122 | 0.0 | 87.69 Neigh | 0.039616 | 0.039616 | 0.039616 | 0.0 | 1.33 Comm | 0.072947 | 0.072947 | 0.072947 | 0.0 | 2.45 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.0011907 | 0.0011907 | 0.0011907 | 0.0 | 0.04 Other | | 0.2529 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 1364348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364348 -379.97249 -379.97249 -70.022158 153.16703 -61.511738 -301.72176 -379.97249 0 1364400 -379.97323 -379.97323 8.5332357 -4.5899925 -9.5513571 39.741057 -379.97323 0 1364500 -379.97325 -379.97325 0.26913342 -1.2008462 -0.4670829 2.4753294 -379.97325 0 1364600 -379.97325 -379.97325 -0.33470984 -1.5752227 0.6773535 -0.10626036 -379.97325 0 1364700 -379.97325 -379.97325 -0.099337175 -0.13053519 -0.0023263052 -0.16515003 -379.97325 0 1364800 -379.97325 -379.97325 0.049418378 0.059690144 0.19386206 -0.10529708 -379.97325 0 1364900 -379.97325 -379.97325 0.0025374284 -0.00020799443 0.0018981174 0.0059221622 -379.97325 0 1365000 -379.97325 -379.97325 1.7602125e-05 1.7747369e-05 2.8777452e-05 6.281553e-06 -379.97325 0 1365100 -379.97325 -379.97325 1.1025332e-07 -9.9199291e-07 -1.7761698e-06 3.0989226e-06 -379.97325 0 1365200 -379.97325 -379.97325 4.0020915e-08 1.0672423e-07 2.8452947e-08 -1.5114433e-08 -379.97325 0 1365300 -379.97325 -379.97325 7.8180532e-10 7.0779539e-09 -1.9128401e-08 1.4395863e-08 -379.97325 0 1365364 -379.97325 -379.97325 -4.6718081e-10 -4.7170882e-09 -5.666379e-10 3.8821837e-09 -379.97325 0 Loop time of 3.16087 on 1 procs for 1016 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 = -379.972489259 -379.973254762 -379.973254762 Force two-norm initial, final = 0.312383 5.73454e-12 Force max component initial, final = 0.263579 4.11992e-12 Final line search alpha, max atom move = 1 4.11992e-12 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6875 | 2.6875 | 2.6875 | 0.0 | 85.02 Neigh | 0.12532 | 0.12532 | 0.12532 | 0.0 | 3.96 Comm | 0.090375 | 0.090375 | 0.090375 | 0.0 | 2.86 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 Modify | 0.0012679 | 0.0012679 | 0.0012679 | 0.0 | 0.04 Other | | 0.2562 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365364 -380.04526 -380.04526 -102.78586 151.16459 -56.082479 -403.43969 -380.04526 0 1365400 -380.04633 -380.04633 -29.286599 -0.16497514 -16.512452 -71.182369 -380.04633 0 1365500 -380.04646 -380.04646 -10.604164 -15.276264 -17.612283 1.0760567 -380.04646 0 1365600 -380.04647 -380.04647 -0.64546106 -1.4892465 -2.2692696 1.822133 -380.04647 0 1365696 -380.04647 -380.04647 -0.018529851 -0.029752341 0.024588654 -0.050425865 -380.04647 0 Loop time of 0.908184 on 1 procs for 332 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 = -380.045259349 -380.046466702 -380.046466702 Force two-norm initial, final = 0.394151 7.56954e-05 Force max component initial, final = 0.352392 4.40501e-05 Final line search alpha, max atom move = 1 4.40501e-05 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6426 | 0.6426 | 0.6426 | 0.0 | 70.76 Neigh | 0.17314 | 0.17314 | 0.17314 | 0.0 | 19.06 Comm | 0.02147 | 0.02147 | 0.02147 | 0.0 | 2.36 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.05 Other | | 0.07048 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 Neighbor list builds = 148 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365696 -380.1318 -380.1318 -22.852301 345.85435 -45.06083 -369.35043 -380.1318 0 1365700 -380.13211 -380.13211 463.00157 510.88338 309.307 568.81435 -380.13211 0 1365800 -380.13275 -380.13275 1.8213663 4.4086409 0.15472184 0.90073609 -380.13275 0 1365900 -380.13275 -380.13275 2.0421133 2.148162 5.2228504 -1.2446725 -380.13275 0 1366000 -380.13276 -380.13276 -0.87502793 -1.1645109 -2.9019274 1.4413546 -380.13276 0 1366100 -380.13276 -380.13276 -0.4871915 -0.21788666 -0.69690917 -0.54677869 -380.13276 0 1366200 -380.13276 -380.13276 -0.010844678 0.0048596301 -0.029044899 -0.0083487653 -380.13276 0 1366300 -380.13276 -380.13276 -0.00040244052 0.0010013835 -0.0011785625 -0.0010301425 -380.13276 0 1366400 -380.13276 -380.13276 -1.2605866e-07 5.5557585e-06 -2.239195e-05 1.6458015e-05 -380.13276 0 1366500 -380.13276 -380.13276 -8.2414387e-08 -1.3901404e-07 3.5774508e-08 -1.4400363e-07 -380.13276 0 1366600 -380.13276 -380.13276 5.0093464e-09 9.6123614e-09 -4.5328937e-09 9.9485713e-09 -380.13276 0 1366630 -380.13276 -380.13276 -4.9632162e-10 -1.525542e-09 2.6814904e-10 -2.3157185e-10 -380.13276 0 Loop time of 2.81707 on 1 procs for 934 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 = -380.131802263 -380.132755658 -380.132755658 Force two-norm initial, final = 0.453749 2.06146e-12 Force max component initial, final = 0.322562 1.33186e-12 Final line search alpha, max atom move = 1 1.33186e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4868 | 2.4868 | 2.4868 | 0.0 | 88.28 Neigh | 0.057202 | 0.057202 | 0.057202 | 0.0 | 2.03 Comm | 0.0406 | 0.0406 | 0.0406 | 0.0 | 1.44 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0011015 | 0.0011015 | 0.0011015 | 0.0 | 0.04 Other | | 0.2311 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 1366630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366630 -380.22028 -380.22028 65.827249 506.00696 -60.472284 -248.05293 -380.22028 0 1366700 -380.22072 -380.22072 -19.614648 -37.150951 -25.512694 3.8197009 -380.22072 0 1366800 -380.22073 -380.22073 -5.0732133 -6.089492 -5.8839131 -3.2462349 -380.22073 0 1366900 -380.22073 -380.22073 -0.89745384 -0.55098327 1.4265015 -3.5678797 -380.22073 0 1367000 -380.22073 -380.22073 1.6274311 1.6330573 1.4689883 1.7802477 -380.22073 0 1367100 -380.22073 -380.22073 0.0015196054 -0.0017876092 0.0017701714 0.004576254 -380.22073 0 1367135 -380.22073 -380.22073 -0.0034023539 -0.01287164 0.0035666097 -0.00090203102 -380.22073 0 Loop time of 1.25032 on 1 procs for 505 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.220281563 -380.220730036 -380.220730036 Force two-norm initial, final = 0.498883 1.17714e-05 Force max component initial, final = 0.441868 1.12365e-05 Final line search alpha, max atom move = 1 1.12365e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0947 | 1.0947 | 1.0947 | 0.0 | 87.55 Neigh | 0.032123 | 0.032123 | 0.032123 | 0.0 | 2.57 Comm | 0.021165 | 0.021165 | 0.021165 | 0.0 | 1.69 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.05 Other | | 0.1016 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 1367135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367135 -380.30008 -380.30008 104.20407 527.64733 -115.27917 -99.755953 -380.30008 0 1367200 -380.30022 -380.30022 0.49351923 0.57420966 0.7609401 0.14540793 -380.30022 0 1367300 -380.30022 -380.30022 -0.23661379 -0.065758489 -0.42078919 -0.22329368 -380.30022 0 1367400 -380.30022 -380.30022 0.043203234 0.030031067 0.046085308 0.053493328 -380.30022 0 1367500 -380.30022 -380.30022 -1.610043e-05 0.0018833821 -0.0019081188 -2.3564547e-05 -380.30022 0 1367600 -380.30022 -380.30022 -3.7815477e-09 -4.1264773e-09 -9.2739105e-09 2.0557448e-09 -380.30022 0 1367679 -380.30022 -380.30022 7.0047977e-09 -5.799893e-10 1.046208e-08 1.1132302e-08 -380.30022 0 Loop time of 1.20337 on 1 procs for 544 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 = -380.300076149 -380.300220527 -380.300220527 Force two-norm initial, final = 0.480223 1.78468e-11 Force max component initial, final = 0.46077 9.72293e-12 Final line search alpha, max atom move = 1 9.72293e-12 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0969 | 1.0969 | 1.0969 | 0.0 | 91.16 Neigh | 0.016397 | 0.016397 | 0.016397 | 0.0 | 1.36 Comm | 0.021638 | 0.021638 | 0.021638 | 0.0 | 1.80 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.05 Other | | 0.0677 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 1367679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367679 -380.36331 -380.36331 105.3492 493.51333 -188.08818 10.62245 -380.36331 0 1367700 -380.3634 -380.3634 1.2381132 1.8479863 1.3875094 0.47884397 -380.3634 0 1367800 -380.3634 -380.3634 -0.48484231 0.1501653 -0.93350803 -0.67118418 -380.3634 0 1367900 -380.3634 -380.3634 -0.01947571 -0.024076182 0.045474523 -0.07982547 -380.3634 0 1368000 -380.3634 -380.3634 -0.0006891789 0.00098995893 -0.00061105336 -0.0024464423 -380.3634 0 1368100 -380.3634 -380.3634 -3.7664048e-07 -8.7002466e-07 8.7440273e-08 -3.4733704e-07 -380.3634 0 1368109 -380.3634 -380.3634 1.5613974e-08 -4.8488893e-08 6.589398e-08 2.9436834e-08 -380.3634 0 Loop time of 1.04108 on 1 procs for 430 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 = -380.363311642 -380.363402085 -380.363402085 Force two-norm initial, final = 0.46139 1.06404e-10 Force max component initial, final = 0.430989 5.75621e-11 Final line search alpha, max atom move = 1 5.75621e-11 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90159 | 0.90159 | 0.90159 | 0.0 | 86.60 Neigh | 0.01492 | 0.01492 | 0.01492 | 0.0 | 1.43 Comm | 0.032206 | 0.032206 | 0.032206 | 0.0 | 3.09 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.04 Other | | 0.0918 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 1368109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368109 -380.40502 -380.40502 74.315017 408.00598 -249.06124 64.000305 -380.40502 0 1368200 -380.40511 -380.40511 1.7069514 1.9106721 0.22594199 2.98424 -380.40511 0 1368300 -380.40511 -380.40511 -0.38924187 -0.19695039 -1.3163892 0.34561401 -380.40511 0 1368400 -380.40511 -380.40511 -0.04256014 0.14661129 -0.12591883 -0.14837288 -380.40511 0 1368500 -380.40511 -380.40511 -0.028466363 -0.029500173 -0.037086152 -0.018812764 -380.40511 0 1368600 -380.40511 -380.40511 -0.011856316 -0.042363084 -0.0089713893 0.015765526 -380.40511 0 1368700 -380.40511 -380.40511 -0.0027548437 -0.0079902329 -0.0019999028 0.0017256046 -380.40511 0 1368800 -380.40511 -380.40511 -0.00050396478 -0.0011744262 -0.00022487815 -0.00011259002 -380.40511 0 1368900 -380.40511 -380.40511 1.158323e-07 1.7134121e-08 3.6864731e-07 -3.828453e-08 -380.40511 0 1369000 -380.40511 -380.40511 -2.110823e-09 -1.5778306e-08 -8.1300438e-09 1.7575881e-08 -380.40511 0 1369012 -380.40511 -380.40511 2.0103938e-09 -1.3232826e-08 1.7367415e-08 1.8965929e-09 -380.40511 0 Loop time of 2.84534 on 1 procs for 903 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 = -380.405020025 -380.405113531 -380.405113531 Force two-norm initial, final = 0.421479 2.04045e-11 Force max component initial, final = 0.356341 1.51725e-11 Final line search alpha, max atom move = 1 1.51725e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5861 | 2.5861 | 2.5861 | 0.0 | 90.89 Neigh | 0.0066442 | 0.0066442 | 0.0066442 | 0.0 | 0.23 Comm | 0.037507 | 0.037507 | 0.037507 | 0.0 | 1.32 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0011106 | 0.0011106 | 0.0011106 | 0.0 | 0.04 Other | | 0.2137 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 1369012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369012 -380.42388 -380.42388 50.268237 319.2881 -249.53869 81.055295 -380.42388 0 1369100 -380.42397 -380.42397 -0.13956373 -4.3234716 2.2612531 1.6435273 -380.42397 0 1369200 -380.42397 -380.42397 0.001487537 0.0062104329 -0.031151474 0.029403652 -380.42397 0 1369300 -380.42397 -380.42397 0.0045638241 0.015350878 -0.00027249929 -0.0013869069 -380.42397 0 1369400 -380.42397 -380.42397 -2.4411288e-06 0.0010695023 -0.0011577132 8.0887495e-05 -380.42397 0 1369500 -380.42397 -380.42397 1.4875671e-08 1.6797068e-07 -3.077203e-07 1.8437663e-07 -380.42397 0 1369566 -380.42397 -380.42397 1.6399022e-08 1.6462814e-08 9.7737089e-09 2.2960542e-08 -380.42397 0 Loop time of 1.45186 on 1 procs for 554 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 = -380.42388276 -380.423970385 -380.423970385 Force two-norm initial, final = 0.361421 2.90784e-11 Force max component initial, final = 0.278873 2.00543e-11 Final line search alpha, max atom move = 1 2.00543e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3181 | 1.3181 | 1.3181 | 0.0 | 90.79 Neigh | 0.021306 | 0.021306 | 0.021306 | 0.0 | 1.47 Comm | 0.023434 | 0.023434 | 0.023434 | 0.0 | 1.61 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.04 Other | | 0.08821 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 1369566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369566 -380.42111 -380.42111 32.388182 212.33738 -208.11365 92.940819 -380.42111 0 1369600 -380.42119 -380.42119 -6.3563884 -5.3126245 -9.2288392 -4.5277016 -380.42119 0 1369700 -380.42119 -380.42119 -2.9028386 -3.2727186 -3.9789183 -1.456879 -380.42119 0 1369800 -380.42119 -380.42119 0.66915784 0.54939887 0.57704828 0.88102637 -380.42119 0 1369900 -380.42119 -380.42119 -0.18582561 -0.0028253292 0.094667391 -0.64931889 -380.42119 0 1370000 -380.42119 -380.42119 -0.013373083 -0.040240766 -0.0053366094 0.005458125 -380.42119 0 1370100 -380.42119 -380.42119 -0.00093642812 -0.00091945318 -0.00065531885 -0.0012345123 -380.42119 0 1370200 -380.42119 -380.42119 -1.1106746e-05 -2.6052307e-05 -2.2423748e-06 -5.0255579e-06 -380.42119 0 1370300 -380.42119 -380.42119 -2.8167704e-07 -2.0387209e-07 -3.6023914e-07 -2.8091988e-07 -380.42119 0 1370400 -380.42119 -380.42119 -6.0088044e-08 -1.9395647e-08 -8.6006424e-08 -7.4862061e-08 -380.42119 0 1370409 -380.42119 -380.42119 6.5291267e-09 -1.6011189e-08 9.7563726e-09 2.5842197e-08 -380.42119 0 Loop time of 1.91108 on 1 procs for 843 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 = -380.421110615 -380.421189428 -380.421189428 Force two-norm initial, final = 0.272926 2.89518e-11 Force max component initial, final = 0.185468 2.25717e-11 Final line search alpha, max atom move = 1 2.25717e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7398 | 1.7398 | 1.7398 | 0.0 | 91.04 Neigh | 0.0053124 | 0.0053124 | 0.0053124 | 0.0 | 0.28 Comm | 0.036371 | 0.036371 | 0.036371 | 0.0 | 1.90 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0010197 | 0.0010197 | 0.0010197 | 0.0 | 0.05 Other | | 0.1283 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1370409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370409 -380.39844 -380.39844 21.090651 91.147025 -150.07385 122.19878 -380.39844 0 1370500 -380.39853 -380.39853 0.039774439 -0.61435929 0.98624372 -0.25256111 -380.39853 0 1370600 -380.39853 -380.39853 0.035849686 -0.099118232 0.10228449 0.10438279 -380.39853 0 1370700 -380.39853 -380.39853 0.0074578087 0.010442857 0.0037322258 0.0081983433 -380.39853 0 1370800 -380.39853 -380.39853 5.865399e-05 0.000461431 0.00090263721 -0.0011881062 -380.39853 0 1370900 -380.39853 -380.39853 9.5905803e-08 -2.2639924e-07 -1.9385792e-07 7.0797456e-07 -380.39853 0 1370960 -380.39853 -380.39853 -3.4646525e-08 -5.1259846e-08 -2.7881018e-08 -2.4798711e-08 -380.39853 0 Loop time of 1.2108 on 1 procs for 551 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 = -380.398442874 -380.398530336 -380.398530336 Force two-norm initial, final = 0.188581 5.73999e-11 Force max component initial, final = 0.131089 4.47741e-11 Final line search alpha, max atom move = 1 4.47741e-11 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0873 | 1.0873 | 1.0873 | 0.0 | 89.80 Neigh | 0.025754 | 0.025754 | 0.025754 | 0.0 | 2.13 Comm | 0.024154 | 0.024154 | 0.024154 | 0.0 | 1.99 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.06 Other | | 0.07281 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1370960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370960 -380.35741 -380.35741 12.336257 -32.146592 -87.446441 156.6018 -380.35741 0 1371000 -380.35751 -380.35751 2.181389 2.2549487 3.6723327 0.6168855 -380.35751 0 1371100 -380.35751 -380.35751 -0.35101666 -0.15916231 -0.0082879051 -0.88559977 -380.35751 0 1371200 -380.35751 -380.35751 -0.3577243 -0.44675227 -0.0060066791 -0.62041395 -380.35751 0 1371300 -380.35751 -380.35751 -0.0098802102 -0.00018016961 -0.009067378 -0.020393083 -380.35751 0 1371400 -380.35751 -380.35751 -0.00013963814 -0.00010326079 -9.8601747e-05 -0.00021705187 -380.35751 0 1371500 -380.35751 -380.35751 1.1889335e-08 6.3232349e-08 3.729953e-08 -6.4863873e-08 -380.35751 0 1371600 -380.35751 -380.35751 -2.533706e-08 -6.9303593e-08 4.4510525e-08 -5.1218111e-08 -380.35751 0 1371686 -380.35751 -380.35751 1.6187822e-09 1.806659e-09 1.7607528e-09 1.2889347e-09 -380.35751 0 Loop time of 1.90978 on 1 procs for 726 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 = -380.357405264 -380.357514044 -380.357514044 Force two-norm initial, final = 0.161858 3.11125e-12 Force max component initial, final = 0.136796 1.57826e-12 Final line search alpha, max atom move = 1 1.57826e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6974 | 1.6974 | 1.6974 | 0.0 | 88.88 Neigh | 0.021489 | 0.021489 | 0.021489 | 0.0 | 1.13 Comm | 0.032278 | 0.032278 | 0.032278 | 0.0 | 1.69 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.05 Other | | 0.1575 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 1371686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371686 -380.29897 -380.29897 2.8964965 -150.69699 -27.637393 187.02387 -380.29897 0 1371700 -380.29909 -380.29909 -70.983645 -68.179163 -73.926685 -70.845086 -380.29909 0 1371800 -380.29911 -380.29911 0.73477115 0.6304291 0.69199644 0.8818879 -380.29911 0 1371900 -380.29911 -380.29911 -0.084921514 -0.13951504 -0.30366571 0.18841621 -380.29911 0 1371958 -380.29911 -380.29911 -0.00010734328 0.00010227252 0.001175379 -0.0015996814 -380.29911 0 Loop time of 0.688589 on 1 procs for 272 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 = -380.298967153 -380.299108469 -380.299108469 Force two-norm initial, final = 0.213887 8.41475e-06 Force max component initial, final = 0.163375 2.00732e-06 Final line search alpha, max atom move = 1 2.00732e-06 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61983 | 0.61983 | 0.61983 | 0.0 | 90.02 Neigh | 0.0097747 | 0.0097747 | 0.0097747 | 0.0 | 1.42 Comm | 0.010654 | 0.010654 | 0.010654 | 0.0 | 1.55 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.05 Other | | 0.04795 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1371958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371958 -380.22337 -380.22337 6.360031 -236.93279 23.243655 232.76922 -380.22337 0 1372000 -380.22359 -380.22359 41.929879 34.227768 41.555777 50.006092 -380.22359 0 1372100 -380.2236 -380.2236 -3.3190512 -3.2949908 -3.4979113 -3.1642517 -380.2236 0 1372200 -380.2236 -380.2236 3.7629032 0.80210833 3.4545722 7.032029 -380.2236 0 1372300 -380.2236 -380.2236 -0.52141262 -0.42877232 -0.72637272 -0.40909283 -380.2236 0 1372400 -380.2236 -380.2236 -0.0099076374 -0.016048289 -0.006419578 -0.007255045 -380.2236 0 1372500 -380.2236 -380.2236 -0.00023311402 -0.0002384026 -0.0014867448 0.0010258054 -380.2236 0 1372600 -380.2236 -380.2236 -6.3212654e-07 -6.4461063e-06 1.2742481e-06 3.2754785e-06 -380.2236 0 1372700 -380.2236 -380.2236 1.4551281e-07 -1.1861396e-08 2.334606e-06 -1.8862062e-06 -380.2236 0 1372759 -380.2236 -380.2236 2.5894681e-09 1.041945e-08 1.6712972e-09 -4.3223432e-09 -380.2236 0 Loop time of 2.17217 on 1 procs for 801 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 = -380.223372588 -380.223603868 -380.223603868 Force two-norm initial, final = 0.294471 1.69199e-11 Force max component initial, final = 0.206976 9.10384e-12 Final line search alpha, max atom move = 1 9.10384e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9423 | 1.9423 | 1.9423 | 0.0 | 89.42 Neigh | 0.044001 | 0.044001 | 0.044001 | 0.0 | 2.03 Comm | 0.034234 | 0.034234 | 0.034234 | 0.0 | 1.58 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 0.04 Other | | 0.1504 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1372759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372759 -380.1311 -380.1311 16.828026 -313.14327 54.818706 308.80864 -380.1311 0 1372800 -380.13153 -380.13153 -20.534061 -10.081196 -22.670469 -28.850518 -380.13153 0 1372900 -380.13157 -380.13157 2.0058052 -0.048492054 3.5186348 2.5472729 -380.13157 0 1373000 -380.13157 -380.13157 -0.18781623 -0.51722492 -0.029457788 -0.01676598 -380.13157 0 1373100 -380.13157 -380.13157 -0.011724901 -0.035328594 0.022041321 -0.021887429 -380.13157 0 1373200 -380.13157 -380.13157 -8.2935834e-06 5.0111074e-06 -5.3117963e-06 -2.4580061e-05 -380.13157 0 1373241 -380.13157 -380.13157 -2.3741176e-05 -4.7833748e-05 -6.7281917e-05 4.3892136e-05 -380.13157 0 Loop time of 1.2808 on 1 procs for 482 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 = -380.13109542 -380.131571813 -380.131571813 Force two-norm initial, final = 0.393678 8.1871e-08 Force max component initial, final = 0.273556 5.87719e-08 Final line search alpha, max atom move = 1 5.87719e-08 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1388 | 1.1388 | 1.1388 | 0.0 | 88.91 Neigh | 0.036624 | 0.036624 | 0.036624 | 0.0 | 2.86 Comm | 0.038304 | 0.038304 | 0.038304 | 0.0 | 2.99 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.04 Other | | 0.06638 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373241 -380.02419 -380.02419 10.072024 -420.86113 56.309695 394.76751 -380.02419 0 1373300 -380.02511 -380.02511 13.972313 -14.651834 13.151053 43.417721 -380.02511 0 1373400 -380.02512 -380.02512 -0.38962043 -0.26100954 -0.29750926 -0.61034248 -380.02512 0 1373500 -380.02512 -380.02512 0.047471916 0.20217037 -0.12760403 0.067849415 -380.02512 0 1373600 -380.02512 -380.02512 -0.00018612857 0.00035600453 -0.00047698259 -0.00043740766 -380.02512 0 1373700 -380.02512 -380.02512 -3.8443781e-06 -6.1135536e-06 -1.4513573e-06 -3.9682235e-06 -380.02512 0 1373800 -380.02512 -380.02512 6.713607e-08 4.5854203e-08 1.2190708e-07 3.3646927e-08 -380.02512 0 1373900 -380.02512 -380.02512 4.2123499e-09 6.0427935e-09 1.5246218e-08 -8.6519623e-09 -380.02512 0 1373902 -380.02512 -380.02512 9.193885e-10 -5.2376678e-10 -1.3776392e-09 4.6595715e-09 -380.02512 0 Loop time of 1.46382 on 1 procs for 661 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 = -380.024191479 -380.02512208 -380.02512208 Force two-norm initial, final = 0.516887 6.41719e-12 Force max component initial, final = 0.367665 4.06987e-12 Final line search alpha, max atom move = 1 4.06987e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2426 | 1.2426 | 1.2426 | 0.0 | 84.89 Neigh | 0.047945 | 0.047945 | 0.047945 | 0.0 | 3.28 Comm | 0.030657 | 0.030657 | 0.030657 | 0.0 | 2.09 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.05 Other | | 0.1417 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 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 : 1373902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373902 -379.90789 -379.90789 30.251869 -433.71293 64.120857 460.34769 -379.90789 0 1374000 -379.90932 -379.90932 2.0341081 0.36494112 2.6620141 3.0753691 -379.90932 0 1374100 -379.90933 -379.90933 1.0220911 0.21275239 -0.88956593 3.7430867 -379.90933 0 1374200 -379.90933 -379.90933 0.90745213 1.2872176 0.2101823 1.2249565 -379.90933 0 1374300 -379.90933 -379.90933 0.02509473 0.013441096 0.028918072 0.032925021 -379.90933 0 1374400 -379.90933 -379.90933 6.9943319e-06 -9.5747374e-05 7.9821997e-05 3.6908372e-05 -379.90933 0 1374414 -379.90933 -379.90933 0.00038694392 4.2654383e-05 0.00026858648 0.00084959091 -379.90933 0 Loop time of 1.13233 on 1 procs for 512 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 = -379.907885562 -379.909329884 -379.909329884 Force two-norm initial, final = 0.570542 8.46588e-07 Force max component initial, final = 0.402172 7.42092e-07 Final line search alpha, max atom move = 1 7.42092e-07 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0056 | 1.0056 | 1.0056 | 0.0 | 88.81 Neigh | 0.032136 | 0.032136 | 0.032136 | 0.0 | 2.84 Comm | 0.023621 | 0.023621 | 0.023621 | 0.0 | 2.09 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.06 Other | | 0.07021 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374414 -379.79125 -379.79125 89.0116 -315.16803 81.528303 500.67452 -379.79125 0 1374500 -379.79311 -379.79311 -2.4728688 -2.5412161 -1.9648538 -2.9125364 -379.79311 0 1374600 -379.79311 -379.79311 0.1907325 0.30060274 -0.45847163 0.73006638 -379.79311 0 1374700 -379.79311 -379.79311 -0.028521919 -0.011853802 -0.16432783 0.090615876 -379.79311 0 1374800 -379.79311 -379.79311 0.060357224 0.17324088 -0.054940543 0.06277134 -379.79311 0 1374900 -379.79311 -379.79311 0.0032050346 0.0032023219 -0.00084514314 0.007257925 -379.79311 0 1375000 -379.79311 -379.79311 0.012810147 0.024654534 0.011180583 0.0025953233 -379.79311 0 1375100 -379.79311 -379.79311 0.00013110265 -0.00016156595 -0.00041822766 0.00097310156 -379.79311 0 1375200 -379.79311 -379.79311 1.0442618e-07 1.121564e-07 9.9582162e-08 1.0153999e-07 -379.79311 0 1375283 -379.79311 -379.79311 -7.1992977e-08 -7.6781447e-08 -5.3695899e-08 -8.5501585e-08 -379.79311 0 Loop time of 2.27927 on 1 procs for 869 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 = -379.791250851 -379.793107929 -379.793107929 Force two-norm initial, final = 0.542237 1.11122e-10 Force max component initial, final = 0.437428 7.46919e-11 Final line search alpha, max atom move = 1 7.46919e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0242 | 2.0242 | 2.0242 | 0.0 | 88.81 Neigh | 0.064297 | 0.064297 | 0.064297 | 0.0 | 2.82 Comm | 0.052238 | 0.052238 | 0.052238 | 0.0 | 2.29 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.001039 | 0.001039 | 0.001039 | 0.0 | 0.05 Other | | 0.1373 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1375283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375283 -379.68483 -379.68483 135.41299 -178.08114 79.174383 505.14574 -379.68483 0 1375300 -379.68657 -379.68657 -19.394837 -58.241437 -20.703474 20.7604 -379.68657 0 1375400 -379.68678 -379.68678 -1.7367163 -2.1491113 -2.3242033 -0.73683439 -379.68678 0 1375500 -379.68678 -379.68678 -0.46471064 0.20076422 -0.8601991 -0.73469705 -379.68678 0 1375600 -379.68678 -379.68678 -0.0084221255 0.015265008 -0.016816624 -0.023714761 -379.68678 0 1375617 -379.68678 -379.68678 0.030804694 -0.021360553 0.14069948 -0.026924841 -379.68678 0 Loop time of 0.826114 on 1 procs for 334 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 = -379.684826182 -379.686777982 -379.686777982 Force two-norm initial, final = 0.495361 0.000126852 Force max component initial, final = 0.44139 0.000122957 Final line search alpha, max atom move = 1 0.000122957 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69567 | 0.69567 | 0.69567 | 0.0 | 84.21 Neigh | 0.038479 | 0.038479 | 0.038479 | 0.0 | 4.66 Comm | 0.037388 | 0.037388 | 0.037388 | 0.0 | 4.53 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.01 Modify | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.04 Other | | 0.05412 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1375617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375617 -379.59695 -379.59695 124.89201 -148.45908 63.676339 459.45876 -379.59695 0 1375700 -379.59847 -379.59847 32.603513 24.912794 41.251593 31.646151 -379.59847 0 1375800 -379.5985 -379.5985 0.86428331 -6.0463048 3.4779792 5.1611756 -379.5985 0 1375900 -379.5985 -379.5985 -2.1157933 -3.6834135 -1.4126051 -1.2513612 -379.5985 0 1376000 -379.5985 -379.5985 0.20631133 0.33610949 0.077840368 0.20498412 -379.5985 0 1376100 -379.5985 -379.5985 -0.012764653 -0.038552275 0.0089942168 -0.0087359013 -379.5985 0 1376200 -379.5985 -379.5985 0.0011082144 0.010013078 -0.0026076977 -0.004080737 -379.5985 0 1376208 -379.5985 -379.5985 -0.014100982 -0.0099131316 -0.014484742 -0.017905071 -379.5985 0 Loop time of 1.29306 on 1 procs for 591 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 = -379.596952516 -379.598502008 -379.598502008 Force two-norm initial, final = 0.443403 2.56593e-05 Force max component initial, final = 0.401546 1.56475e-05 Final line search alpha, max atom move = 1 1.56475e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0883 | 1.0883 | 1.0883 | 0.0 | 84.16 Neigh | 0.10632 | 0.10632 | 0.10632 | 0.0 | 8.22 Comm | 0.026318 | 0.026318 | 0.026318 | 0.0 | 2.04 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.05 Other | | 0.07131 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1376208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376208 -379.53017 -379.53017 40.355363 -291.45717 54.10556 358.4177 -379.53017 0 1376300 -379.531 -379.531 2.1225302 8.7204738 3.838938 -6.1918213 -379.531 0 1376400 -379.531 -379.531 0.37832654 0.89107227 -0.095162691 0.33907004 -379.531 0 1376500 -379.531 -379.531 -0.16080071 -0.67998839 0.43063768 -0.23305143 -379.531 0 1376600 -379.531 -379.531 -0.033708586 -0.11063449 -0.050464564 0.059973301 -379.531 0 1376700 -379.531 -379.531 -0.0018479765 -0.0018206505 -0.0065991403 0.0028758611 -379.531 0 1376800 -379.531 -379.531 -0.00022441455 0.00072776662 -0.0015842759 0.00018326559 -379.531 0 1376900 -379.531 -379.531 -6.8255115e-06 -8.5699526e-06 -2.257722e-06 -9.6488599e-06 -379.531 0 1377000 -379.531 -379.531 3.4408944e-09 1.5037347e-08 -4.6945209e-10 -4.2452114e-09 -379.531 0 1377098 -379.531 -379.531 -1.3749514e-09 -2.9212155e-09 -2.2409117e-09 1.037273e-09 -379.531 0 Loop time of 2.33342 on 1 procs for 890 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 = -379.530172164 -379.530997439 -379.530997439 Force two-norm initial, final = 0.414903 3.82018e-12 Force max component initial, final = 0.313302 2.55425e-12 Final line search alpha, max atom move = 1 2.55425e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0643 | 2.0643 | 2.0643 | 0.0 | 88.47 Neigh | 0.059169 | 0.059169 | 0.059169 | 0.0 | 2.54 Comm | 0.060321 | 0.060321 | 0.060321 | 0.0 | 2.59 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.0010183 | 0.0010183 | 0.0010183 | 0.0 | 0.04 Other | | 0.1484 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 1377098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377098 -379.48425 -379.48425 10.582681 -298.21291 47.174501 282.78645 -379.48425 0 1377100 -379.48431 -379.48431 45.137654 52.629856 42.68993 40.093176 -379.48431 0 1377200 -379.48466 -379.48466 0.57807163 -1.53648 4.1141392 -0.8434443 -379.48466 0 1377300 -379.48466 -379.48466 -0.066433094 0.42360853 -0.58562309 -0.037284722 -379.48466 0 1377400 -379.48466 -379.48466 0.25553877 0.35087438 0.19054114 0.22520079 -379.48466 0 1377500 -379.48466 -379.48466 -0.0077044863 -0.053384786 0.050309824 -0.020038496 -379.48466 0 1377600 -379.48466 -379.48466 -0.0058309864 -0.0026607722 -0.010693038 -0.0041391486 -379.48466 0 1377632 -379.48466 -379.48466 0.0023099415 0.0024010065 0.0038391246 0.0006896932 -379.48466 0 Loop time of 1.20314 on 1 procs for 534 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 = -379.484254426 -379.48466021 -379.48466021 Force two-norm initial, final = 0.364988 4.3841e-06 Force max component initial, final = 0.260705 3.3563e-06 Final line search alpha, max atom move = 1 3.3563e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99308 | 0.99308 | 0.99308 | 0.0 | 82.54 Neigh | 0.081499 | 0.081499 | 0.081499 | 0.0 | 6.77 Comm | 0.023479 | 0.023479 | 0.023479 | 0.0 | 1.95 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.05 Other | | 0.1044 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 1377632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377632 -379.46179 -379.46179 49.974943 -123.22351 35.82927 237.31907 -379.46179 0 1377700 -379.46199 -379.46199 0.3419672 1.6830354 -1.6492253 0.99209152 -379.46199 0 1377800 -379.46199 -379.46199 0.29515112 0.26413605 0.36379393 0.25752338 -379.46199 0 1377900 -379.46199 -379.46199 0.0059982467 0.01223542 0.0069175353 -0.0011582155 -379.46199 0 1378000 -379.46199 -379.46199 -0.00019857585 0.0034322772 -0.0017923207 -0.002235684 -379.46199 0 1378100 -379.46199 -379.46199 -1.0995844e-06 -1.422506e-05 -2.4970689e-05 3.5896995e-05 -379.46199 0 1378200 -379.46199 -379.46199 4.8089454e-09 3.1878663e-08 -8.3133791e-09 -9.138448e-09 -379.46199 0 1378300 -379.46199 -379.46199 1.6763757e-09 6.8076041e-10 2.4008453e-09 1.9475213e-09 -379.46199 0 1378347 -379.46199 -379.46199 -2.1087956e-09 -2.2863363e-09 -2.28358e-09 -1.7564703e-09 -379.46199 0 Loop time of 1.93707 on 1 procs for 715 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 = -379.461787059 -379.461991711 -379.461991711 Force two-norm initial, final = 0.23771 3.56368e-12 Force max component initial, final = 0.207486 1.99927e-12 Final line search alpha, max atom move = 1 1.99927e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7015 | 1.7015 | 1.7015 | 0.0 | 87.84 Neigh | 0.018251 | 0.018251 | 0.018251 | 0.0 | 0.94 Comm | 0.056517 | 0.056517 | 0.056517 | 0.0 | 2.92 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.04 Other | | 0.1599 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 1378347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378347 -379.46493 -379.46493 95.547532 92.625001 19.735665 174.28193 -379.46493 0 1378400 -379.465 -379.465 0.74316579 -6.2600824 -1.6357838 10.125364 -379.465 0 1378500 -379.465 -379.465 -0.54339322 -0.20319697 -1.7476217 0.32063907 -379.465 0 1378600 -379.465 -379.465 -0.015494901 0.0041228432 -0.014557992 -0.036049554 -379.465 0 1378700 -379.465 -379.465 0.00092285111 -0.014479791 -0.0011811695 0.018429514 -379.465 0 1378800 -379.465 -379.465 1.8573048e-05 8.4725216e-05 -1.6754687e-05 -1.2251386e-05 -379.465 0 1378807 -379.465 -379.465 -4.1372393e-06 -3.7723803e-05 -2.9436449e-05 5.4748534e-05 -379.465 0 Loop time of 1.07686 on 1 procs for 460 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 = -379.464925842 -379.465002914 -379.465002914 Force two-norm initial, final = 0.17425 9.12071e-08 Force max component initial, final = 0.152387 4.78709e-08 Final line search alpha, max atom move = 1 4.78709e-08 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96409 | 0.96409 | 0.96409 | 0.0 | 89.53 Neigh | 0.01512 | 0.01512 | 0.01512 | 0.0 | 1.40 Comm | 0.018188 | 0.018188 | 0.018188 | 0.0 | 1.69 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.05 Other | | 0.07882 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378807 -379.49332 -379.49332 104.60961 254.09439 2.8733844 56.861073 -379.49332 0 1378900 -379.49339 -379.49339 -4.7442607 -2.5357976 -5.7166603 -5.9803243 -379.49339 0 1379000 -379.49339 -379.49339 -1.5467732 -1.2996023 -2.0472972 -1.2934202 -379.49339 0 1379100 -379.49339 -379.49339 -0.41707845 -0.40823134 -0.26540059 -0.57760343 -379.49339 0 1379200 -379.49339 -379.49339 0.0089855954 -0.14269244 0.1510347 0.01861452 -379.49339 0 1379300 -379.49339 -379.49339 -0.097956663 -0.095589693 -0.047651545 -0.15062875 -379.49339 0 1379400 -379.49339 -379.49339 -0.0013772124 0.00046228634 -0.0032675561 -0.0013263673 -379.49339 0 1379454 -379.49339 -379.49339 -0.014107662 -0.010376734 -0.012793133 -0.019153118 -379.49339 0 Loop time of 1.33162 on 1 procs for 647 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 = -379.49332463 -379.493391597 -379.493391597 Force two-norm initial, final = 0.229313 2.30532e-05 Force max component initial, final = 0.222194 1.67496e-05 Final line search alpha, max atom move = 1 1.67496e-05 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2024 | 1.2024 | 1.2024 | 0.0 | 90.30 Neigh | 0.011483 | 0.011483 | 0.011483 | 0.0 | 0.86 Comm | 0.028217 | 0.028217 | 0.028217 | 0.0 | 2.12 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.06 Other | | 0.08858 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 1379454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379454 -379.54533 -379.54533 33.159301 256.35985 -15.932901 -140.94905 -379.54533 0 1379500 -379.54577 -379.54577 7.981584 5.4293006 8.3820668 10.133385 -379.54577 0 1379600 -379.54579 -379.54579 1.5627128 -1.9330577 4.2685924 2.3526037 -379.54579 0 1379700 -379.54579 -379.54579 0.41107976 0.97338685 -0.023963257 0.28381568 -379.54579 0 1379800 -379.54579 -379.54579 -0.35885887 -0.48034586 -0.31098902 -0.28524172 -379.54579 0 1379900 -379.54579 -379.54579 0.0015437389 -0.00053844003 -0.010152688 0.015322344 -379.54579 0 1380000 -379.54579 -379.54579 2.0264172e-08 -7.5701721e-06 -1.663664e-05 2.4267604e-05 -379.54579 0 1380100 -379.54579 -379.54579 -4.7018746e-09 -1.0623673e-07 2.289368e-08 6.9237428e-08 -379.54579 0 1380200 -379.54579 -379.54579 3.8114553e-08 4.6851816e-08 6.4795788e-08 2.6960562e-09 -379.54579 0 1380227 -379.54579 -379.54579 -2.2118795e-09 -4.9255291e-09 -1.2123529e-09 -4.9775639e-10 -379.54579 0 Loop time of 2.31842 on 1 procs for 773 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.545329332 -379.545788936 -379.545788936 Force two-norm initial, final = 0.263935 1.20367e-11 Force max component initial, final = 0.224187 4.3065e-12 Final line search alpha, max atom move = 1 4.3065e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0418 | 2.0418 | 2.0418 | 0.0 | 88.07 Neigh | 0.063203 | 0.063203 | 0.063203 | 0.0 | 2.73 Comm | 0.059405 | 0.059405 | 0.059405 | 0.0 | 2.56 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.04 Other | | 0.1529 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380227 -379.62146 -379.62146 -124.59679 74.827618 -46.032653 -402.58534 -379.62146 0 1380300 -379.62311 -379.62311 -4.1226567 -3.8119968 -9.6056297 1.0496564 -379.62311 0 1380400 -379.62316 -379.62316 1.5821842 -1.51008 9.1080894 -2.851457 -379.62316 0 1380500 -379.62317 -379.62317 4.7236198 5.0152017 4.206169 4.9494889 -379.62317 0 1380600 -379.62317 -379.62317 -0.041089308 0.0095587318 -0.10644309 -0.026383567 -379.62317 0 1380700 -379.62317 -379.62317 0.047816426 0.23294418 -0.16743371 0.077938814 -379.62317 0 1380800 -379.62317 -379.62317 5.1353542e-05 -2.7439567e-05 0.00016768286 1.3817331e-05 -379.62317 0 1380877 -379.62317 -379.62317 -2.4693172e-06 -1.9641371e-06 2.5446807e-06 -7.988495e-06 -379.62317 0 Loop time of 1.7078 on 1 procs for 650 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 = -379.621462666 -379.623169521 -379.623169521 Force two-norm initial, final = 0.378567 9.50885e-09 Force max component initial, final = 0.352036 6.98568e-09 Final line search alpha, max atom move = 1 6.98568e-09 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4178 | 1.4178 | 1.4178 | 0.0 | 83.02 Neigh | 0.082532 | 0.082532 | 0.082532 | 0.0 | 4.83 Comm | 0.074399 | 0.074399 | 0.074399 | 0.0 | 4.36 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.04 Other | | 0.1323 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1380877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380877 -379.72288 -379.72288 -198.83319 52.747461 -75.862578 -573.38445 -379.72288 0 1380900 -379.72531 -379.72531 82.900503 159.07295 146.38214 -56.753588 -379.72531 0 1381000 -379.72565 -379.72565 3.8774471 7.9522773 -0.64102809 4.321092 -379.72565 0 1381100 -379.72567 -379.72567 -0.054490371 -0.13707217 0.056358719 -0.08275766 -379.72567 0 1381200 -379.72567 -379.72567 -0.060297249 -0.11838024 0.1227555 -0.18526701 -379.72567 0 1381300 -379.72567 -379.72567 0.00067616057 0.00082835473 0.00056053961 0.00063958738 -379.72567 0 1381365 -379.72567 -379.72567 1.1363321e-06 7.1719039e-07 1.7966618e-06 8.9514405e-07 -379.72567 0 Loop time of 1.68358 on 1 procs for 488 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 = -379.722878523 -379.725669547 -379.725669547 Force two-norm initial, final = 0.529865 4.04952e-09 Force max component initial, final = 0.501252 1.57013e-09 Final line search alpha, max atom move = 1 1.57013e-09 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.49 | 1.49 | 1.49 | 0.0 | 88.50 Neigh | 0.060811 | 0.060811 | 0.060811 | 0.0 | 3.61 Comm | 0.039578 | 0.039578 | 0.039578 | 0.0 | 2.35 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.04 Other | | 0.09251 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 89 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381365 -379.84367 -379.84367 -146.82285 230.46607 -76.861018 -594.07361 -379.84367 0 1381400 -379.84598 -379.84598 29.404723 8.2274521 74.596904 5.3898143 -379.84598 0 1381500 -379.84636 -379.84636 6.2290263 8.7683005 5.2908928 4.6278855 -379.84636 0 1381600 -379.84636 -379.84636 -2.2508673 -2.5553239 -3.4222125 -0.77506545 -379.84636 0 1381700 -379.84636 -379.84636 0.62633173 1.8477791 2.1307785 -2.0995623 -379.84636 0 1381800 -379.84636 -379.84636 0.1404578 0.20895733 0.24289674 -0.030480667 -379.84636 0 1381900 -379.84636 -379.84636 -0.0071969979 0.068990508 -0.032326436 -0.058255066 -379.84636 0 1382000 -379.84636 -379.84636 -0.016852573 -0.030480675 0.006954293 -0.027031338 -379.84636 0 1382100 -379.84636 -379.84636 0.0010448375 0.015133936 -0.016359283 0.0043598596 -379.84636 0 1382200 -379.84636 -379.84636 -3.9292293e-06 -0.00013065994 8.1041762e-05 3.7830485e-05 -379.84636 0 1382300 -379.84636 -379.84636 -1.9778812e-07 -4.0218462e-07 -3.2677579e-07 1.3559605e-07 -379.84636 0 1382375 -379.84636 -379.84636 4.6310363e-09 5.1161076e-09 4.806439e-09 3.9705624e-09 -379.84636 0 Loop time of 2.40051 on 1 procs for 1010 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.843674921 -379.84636345 -379.84636345 Force two-norm initial, final = 0.582355 9.26968e-12 Force max component initial, final = 0.519162 4.46893e-12 Final line search alpha, max atom move = 1 4.46893e-12 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1024 | 2.1024 | 2.1024 | 0.0 | 87.58 Neigh | 0.063556 | 0.063556 | 0.063556 | 0.0 | 2.65 Comm | 0.049419 | 0.049419 | 0.049419 | 0.0 | 2.06 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.01 Modify | 0.0012054 | 0.0012054 | 0.0012054 | 0.0 | 0.05 Other | | 0.1837 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382375 -379.9715 -379.9715 -42.682879 432.90025 -53.165669 -507.78322 -379.9715 0 1382400 -379.97322 -379.97322 102.67451 50.662602 229.35568 28.005253 -379.97322 0 1382500 -379.97338 -379.97338 -17.915389 -21.311556 -2.2679938 -30.166618 -379.97338 0 1382600 -379.97339 -379.97339 -0.032047969 -0.058770342 0.093417889 -0.13079145 -379.97339 0 1382700 -379.97339 -379.97339 0.0087531945 -0.02356776 -0.0095680756 0.059395419 -379.97339 0 1382800 -379.97339 -379.97339 0.0014536324 0.0016735826 0.0015099026 0.0011774121 -379.97339 0 1382900 -379.97339 -379.97339 8.8691378e-07 1.0845492e-05 8.5116111e-06 -1.6696361e-05 -379.97339 0 1383000 -379.97339 -379.97339 1.0321852e-07 4.3043462e-08 7.2136629e-08 1.9447546e-07 -379.97339 0 1383059 -379.97339 -379.97339 -5.4020341e-10 9.4098109e-10 1.9753905e-09 -4.5369818e-09 -379.97339 0 Loop time of 1.95338 on 1 procs for 684 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 = -379.971504492 -379.973386197 -379.973386197 Force two-norm initial, final = 0.600824 5.86635e-12 Force max component initial, final = 0.443642 3.96469e-12 Final line search alpha, max atom move = 1 3.96469e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6243 | 1.6243 | 1.6243 | 0.0 | 83.15 Neigh | 0.081093 | 0.081093 | 0.081093 | 0.0 | 4.15 Comm | 0.04012 | 0.04012 | 0.04012 | 0.0 | 2.05 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.04 Other | | 0.2069 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 1383059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383059 -380.09381 -380.09381 25.798702 494.73011 -34.344096 -382.9899 -380.09381 0 1383100 -380.09482 -380.09482 9.0709302 -2.7430775 13.752744 16.203125 -380.09482 0 1383200 -380.09487 -380.09487 -0.27420565 2.3439793 -0.78244364 -2.3841526 -380.09487 0 1383300 -380.09487 -380.09487 -2.6825955 -4.4962457 -2.455856 -1.0956847 -380.09487 0 1383400 -380.09487 -380.09487 -0.68827384 -0.67361055 -0.8469778 -0.54423319 -380.09487 0 1383500 -380.09487 -380.09487 0.00034879268 0.00075951134 0.00035732433 -7.045764e-05 -380.09487 0 1383600 -380.09487 -380.09487 0.0020157248 0.0016047098 0.0021486448 0.0022938197 -380.09487 0 1383700 -380.09487 -380.09487 2.0364864e-07 1.6571142e-07 -6.9460232e-08 5.1469474e-07 -380.09487 0 1383800 -380.09487 -380.09487 -7.4635694e-08 -3.2367674e-07 3.3028652e-08 6.6741007e-08 -380.09487 0 1383900 -380.09487 -380.09487 1.5688076e-09 2.1127204e-09 1.745383e-09 8.4831942e-10 -380.09487 0 1384000 -380.09487 -380.09487 3.1012723e-09 1.1209036e-09 1.9357016e-09 6.2472118e-09 -380.09487 0 1384044 -380.09487 -380.09487 -2.7109736e-09 -2.9342826e-09 -4.9642771e-09 -2.3436128e-10 -380.09487 0 Loop time of 2.01143 on 1 procs for 985 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 = -380.09381082 -380.094869452 -380.094869452 Force two-norm initial, final = 0.557673 5.17118e-12 Force max component initial, final = 0.432187 4.33719e-12 Final line search alpha, max atom move = 1 4.33719e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7519 | 1.7519 | 1.7519 | 0.0 | 87.10 Neigh | 0.071769 | 0.071769 | 0.071769 | 0.0 | 3.57 Comm | 0.041838 | 0.041838 | 0.041838 | 0.0 | 2.08 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0010355 | 0.0010355 | 0.0010355 | 0.0 | 0.05 Other | | 0.1446 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 108 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384044 -380.20248 -380.20248 38.975125 409.20202 -25.202638 -267.07401 -380.20248 0 1384100 -380.20295 -380.20295 -1.2243998 0.61950859 -3.0981447 -1.1945633 -380.20295 0 1384200 -380.20296 -380.20296 -0.048758668 0.059165502 0.053364518 -0.25880602 -380.20296 0 1384300 -380.20296 -380.20296 -0.0040242621 0.0067315562 -0.001919862 -0.01688448 -380.20296 0 1384400 -380.20296 -380.20296 0.00010405935 0.0038002568 -0.0021651776 -0.0013229012 -380.20296 0 1384500 -380.20296 -380.20296 4.2795001e-06 8.6105959e-06 -2.5867292e-08 4.2537718e-06 -380.20296 0 1384600 -380.20296 -380.20296 2.5733404e-08 6.0290316e-09 2.3210708e-08 4.7960471e-08 -380.20296 0 1384621 -380.20296 -380.20296 -1.4141465e-08 -3.0239792e-08 4.4344411e-09 -1.6619044e-08 -380.20296 0 Loop time of 1.71139 on 1 procs for 577 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 = -380.202480188 -380.202959474 -380.202959474 Force two-norm initial, final = 0.433321 3.11642e-11 Force max component initial, final = 0.357461 2.64086e-11 Final line search alpha, max atom move = 1 2.64086e-11 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5556 | 1.5556 | 1.5556 | 0.0 | 90.90 Neigh | 0.024142 | 0.024142 | 0.024142 | 0.0 | 1.41 Comm | 0.041339 | 0.041339 | 0.041339 | 0.0 | 2.42 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.04 Other | | 0.08942 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1384621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384621 -380.29371 -380.29371 33.917429 318.20989 11.469552 -227.92716 -380.29371 0 1384700 -380.29396 -380.29396 0.67737836 1.599136 -1.0766326 1.5096317 -380.29396 0 1384800 -380.29397 -380.29397 4.3839937 6.3856686 3.5506573 3.2156551 -380.29397 0 1384900 -380.29397 -380.29397 0.32237633 0.55848162 0.46102546 -0.052378089 -380.29397 0 1385000 -380.29397 -380.29397 0.0069841352 0.019700308 0.0079328175 -0.00668072 -380.29397 0 1385100 -380.29397 -380.29397 -0.0029377556 -0.0047223204 0.001500761 -0.0055917073 -380.29397 0 1385200 -380.29397 -380.29397 -1.4503483e-05 -8.5861456e-06 -1.2065533e-05 -2.2858772e-05 -380.29397 0 1385300 -380.29397 -380.29397 -3.5723257e-07 -4.8643859e-07 -2.7744236e-07 -3.0781675e-07 -380.29397 0 1385400 -380.29397 -380.29397 2.5144111e-08 5.006749e-08 6.7831383e-09 1.8581704e-08 -380.29397 0 1385449 -380.29397 -380.29397 -4.16019e-09 -9.812699e-09 1.1000015e-09 -3.7678724e-09 -380.29397 0 Loop time of 1.96197 on 1 procs for 828 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 = -380.293705927 -380.293965858 -380.293965858 Force two-norm initial, final = 0.345152 1.00406e-11 Force max component initial, final = 0.277975 8.57007e-12 Final line search alpha, max atom move = 1 8.57007e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7537 | 1.7537 | 1.7537 | 0.0 | 89.38 Neigh | 0.025189 | 0.025189 | 0.025189 | 0.0 | 1.28 Comm | 0.033383 | 0.033383 | 0.033383 | 0.0 | 1.70 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 0.05 Other | | 0.1486 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1385449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385449 -380.36664 -380.36664 7.8887426 212.45632 65.209449 -253.99954 -380.36664 0 1385500 -380.36687 -380.36687 39.475526 27.763218 53.346518 37.316841 -380.36687 0 1385600 -380.36689 -380.36689 -3.8304564 -2.0591393 -5.1037114 -4.3285186 -380.36689 0 1385700 -380.36689 -380.36689 0.027906346 0.061230037 0.032890744 -0.010401743 -380.36689 0 1385800 -380.36689 -380.36689 0.0041713362 0.0029698488 0.0059102552 0.0036339046 -380.36689 0 1385884 -380.36689 -380.36689 2.3869111e-06 2.9725558e-06 -2.0787162e-05 2.497534e-05 -380.36689 0 Loop time of 1.11216 on 1 procs for 435 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 = -380.366644779 -380.366890194 -380.366890194 Force two-norm initial, final = 0.297402 2.92367e-08 Force max component initial, final = 0.221884 2.18208e-08 Final line search alpha, max atom move = 1 2.18208e-08 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97403 | 0.97403 | 0.97403 | 0.0 | 87.58 Neigh | 0.032375 | 0.032375 | 0.032375 | 0.0 | 2.91 Comm | 0.018399 | 0.018399 | 0.018399 | 0.0 | 1.65 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.04 Other | | 0.08681 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1385884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385884 -380.42128 -380.42128 -16.210338 87.229829 125.06591 -260.92675 -380.42128 0 1385900 -380.42148 -380.42148 -127.40575 -108.5197 -137.6887 -136.00886 -380.42148 0 1386000 -380.42153 -380.42153 2.9722406 6.3674335 3.8213682 -1.2720799 -380.42153 0 1386100 -380.42153 -380.42153 -0.85786264 -0.79103311 -0.58637423 -1.1961806 -380.42153 0 1386200 -380.42153 -380.42153 -0.19414187 -0.11550993 -0.2949113 -0.17200439 -380.42153 0 1386300 -380.42153 -380.42153 0.0020786134 0.0024558524 0.001716626 0.0020633618 -380.42153 0 1386400 -380.42153 -380.42153 -4.8931243e-07 -4.0901192e-06 -7.9556766e-07 3.4177496e-06 -380.42153 0 1386500 -380.42153 -380.42153 -1.9844556e-08 -4.0536546e-08 -4.7326531e-09 -1.426447e-08 -380.42153 0 1386600 -380.42153 -380.42153 5.8879543e-11 3.0847726e-09 -1.65795e-09 -1.250184e-09 -380.42153 0 1386661 -380.42153 -380.42153 5.1451684e-09 4.148828e-09 4.1432456e-09 7.1434317e-09 -380.42153 0 Loop time of 2.84185 on 1 procs for 777 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.421283211 -380.421531715 -380.421531715 Force two-norm initial, final = 0.266737 8.63293e-12 Force max component initial, final = 0.227931 6.24096e-12 Final line search alpha, max atom move = 1 6.24096e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4973 | 2.4973 | 2.4973 | 0.0 | 87.88 Neigh | 0.091917 | 0.091917 | 0.091917 | 0.0 | 3.23 Comm | 0.098686 | 0.098686 | 0.098686 | 0.0 | 3.47 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.03 Other | | 0.1528 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 1386661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386661 -380.45687 -380.45687 -20.721401 -34.006382 185.86608 -214.0239 -380.45687 0 1386700 -380.45703 -380.45703 6.5255632 4.026106 8.06347 7.4871136 -380.45703 0 1386800 -380.45705 -380.45705 -5.0570269 -5.6140471 -0.37471067 -9.1823231 -380.45705 0 1386900 -380.45706 -380.45706 -0.063833686 -0.12970448 -0.075103585 0.013307007 -380.45706 0 1387000 -380.45706 -380.45706 -0.012926589 -0.044482418 0.025985627 -0.020282976 -380.45706 0 1387100 -380.45706 -380.45706 -0.00020745425 -0.0017009473 0.00074090852 0.00033767605 -380.45706 0 1387200 -380.45706 -380.45706 5.5980259e-06 1.4700572e-05 1.0898624e-05 -8.8051181e-06 -380.45706 0 1387300 -380.45706 -380.45706 -2.3706903e-09 -8.1389438e-08 -6.3597278e-08 1.3787464e-07 -380.45706 0 1387334 -380.45706 -380.45706 -2.1015802e-08 7.4487674e-08 1.5273463e-08 -1.5280854e-07 -380.45706 0 Loop time of 2.01312 on 1 procs for 673 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 = -380.456868258 -380.457055876 -380.457055876 Force two-norm initial, final = 0.251633 1.49698e-10 Force max component initial, final = 0.186952 1.33494e-10 Final line search alpha, max atom move = 1 1.33494e-10 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7966 | 1.7966 | 1.7966 | 0.0 | 89.24 Neigh | 0.030321 | 0.030321 | 0.030321 | 0.0 | 1.51 Comm | 0.071116 | 0.071116 | 0.071116 | 0.0 | 3.53 Output | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.02 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.04 Other | | 0.1138 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 1387334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387334 -380.47204 -380.47204 -11.612817 -146.77568 240.70486 -128.76763 -380.47204 0 1387400 -380.47214 -380.47214 6.1100455 6.8820426 8.6985825 2.7495115 -380.47214 0 1387500 -380.47214 -380.47214 0.95715971 -0.26640577 1.0486841 2.0892008 -380.47214 0 1387600 -380.47214 -380.47214 0.068199853 0.10415908 0.47410377 -0.37366328 -380.47214 0 1387700 -380.47214 -380.47214 -0.020999556 -0.023384509 -0.023705567 -0.015908592 -380.47214 0 1387800 -380.47214 -380.47214 -1.6221432e-05 9.5148558e-05 6.5530652e-05 -0.0002093435 -380.47214 0 1387900 -380.47214 -380.47214 -1.2455755e-06 3.2523221e-07 -2.5475001e-06 -1.5144587e-06 -380.47214 0 1387973 -380.47214 -380.47214 -3.4682905e-09 1.1736288e-09 1.3030003e-09 -1.2881501e-08 -380.47214 0 Loop time of 1.83656 on 1 procs for 639 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 = -380.472039311 -380.47214367 -380.47214367 Force two-norm initial, final = 0.271841 1.31625e-11 Force max component initial, final = 0.21025 1.12524e-11 Final line search alpha, max atom move = 1 1.12524e-11 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6344 | 1.6344 | 1.6344 | 0.0 | 88.99 Neigh | 0.018997 | 0.018997 | 0.018997 | 0.0 | 1.03 Comm | 0.026123 | 0.026123 | 0.026123 | 0.0 | 1.42 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.04 Other | | 0.1561 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35986 ave 35986 max 35986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35986 Ave neighs/atom = 310.224 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 : 1387973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387973 -380.46526 -380.46526 5.0217104 -236.41032 277.20303 -25.72758 -380.46526 0 1388000 -380.46533 -380.46533 -5.2830096 -8.5252712 -1.8730351 -5.4507225 -380.46533 0 1388100 -380.46533 -380.46533 -1.0313862 -0.76186919 -1.2763507 -1.0559388 -380.46533 0 1388200 -380.46533 -380.46533 -0.041376292 -0.036310272 0.43215112 -0.51996972 -380.46533 0 1388207 -380.46533 -380.46533 0.043998788 0.052586108 0.064087929 0.015322328 -380.46533 0 Loop time of 0.621206 on 1 procs for 234 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.465264787 -380.465328305 -380.465328305 Force two-norm initial, final = 0.319354 0.000103522 Force max component initial, final = 0.242125 5.59662e-05 Final line search alpha, max atom move = 1 5.59662e-05 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56896 | 0.56896 | 0.56896 | 0.0 | 91.59 Neigh | 0.010328 | 0.010328 | 0.010328 | 0.0 | 1.66 Comm | 0.010339 | 0.010339 | 0.010339 | 0.0 | 1.66 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.04 Other | | 0.03124 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36014 ave 36014 max 36014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36014 Ave neighs/atom = 310.466 Neighbor list builds = 12 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 : 1388207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388207 -380.43539 -380.43539 12.17428 -303.67202 269.97146 70.223405 -380.43539 0 1388300 -380.43546 -380.43546 1.7861575 2.9873052 2.2003389 0.17082858 -380.43546 0 1388400 -380.43546 -380.43546 0.069281832 0.066981236 0.096243207 0.044621055 -380.43546 0 1388500 -380.43546 -380.43546 0.0028069817 -0.0087333985 0.015286647 0.0018676965 -380.43546 0 1388600 -380.43546 -380.43546 2.6075395e-05 5.5604649e-05 7.7592666e-05 -5.4971129e-05 -380.43546 0 1388700 -380.43546 -380.43546 2.8229142e-07 2.685039e-07 2.6928258e-07 3.0908777e-07 -380.43546 0 1388780 -380.43546 -380.43546 4.1884783e-09 -8.8674623e-10 2.8266908e-10 1.3169512e-08 -380.43546 0 Loop time of 1.53607 on 1 procs for 573 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 = -380.435386979 -380.435457005 -380.435457005 Force two-norm initial, final = 0.360321 1.29089e-11 Force max component initial, final = 0.265244 1.15026e-11 Final line search alpha, max atom move = 1 1.15026e-11 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3792 | 1.3792 | 1.3792 | 0.0 | 89.79 Neigh | 0.020448 | 0.020448 | 0.020448 | 0.0 | 1.33 Comm | 0.022419 | 0.022419 | 0.022419 | 0.0 | 1.46 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.04 Other | | 0.1132 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35990 ave 35990 max 35990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35990 Ave neighs/atom = 310.259 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 : 1388780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388780 -380.38321 -380.38321 -9.402135 -381.94885 200.00602 153.73643 -380.38321 0 1388800 -380.3833 -380.3833 -33.079373 -39.523929 -29.972798 -29.741393 -380.3833 0 1388900 -380.38331 -380.38331 1.0813496 2.3894216 0.50275658 0.35187056 -380.38331 0 1389000 -380.38331 -380.38331 0.29543137 0.31958588 0.37040082 0.19630741 -380.38331 0 1389100 -380.38331 -380.38331 0.12462914 0.16129424 0.11401657 0.09857662 -380.38331 0 1389200 -380.38331 -380.38331 -0.067036088 -0.07423368 -0.058330363 -0.068544223 -380.38331 0 1389300 -380.38331 -380.38331 0.017679512 0.024813285 0.025917117 0.0023081327 -380.38331 0 1389400 -380.38331 -380.38331 0.0001145064 0.00012706127 0.00014294414 7.3513804e-05 -380.38331 0 1389500 -380.38331 -380.38331 0.00062216435 0.00085929273 0.00030609448 0.00070110585 -380.38331 0 1389503 -380.38331 -380.38331 3.6545624e-07 1.3238992e-06 -5.4855239e-08 -1.7267525e-07 -380.38331 0 Loop time of 2.49936 on 1 procs for 723 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 = -380.383205383 -380.383312786 -380.383312786 Force two-norm initial, final = 0.400102 5.13522e-08 Force max component initial, final = 0.333617 1.05195e-08 Final line search alpha, max atom move = 1 1.05195e-08 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2461 | 2.2461 | 2.2461 | 0.0 | 89.87 Neigh | 0.011281 | 0.011281 | 0.011281 | 0.0 | 0.45 Comm | 0.040198 | 0.040198 | 0.040198 | 0.0 | 1.61 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.03 Other | | 0.2008 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35982 ave 35982 max 35982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35982 Ave neighs/atom = 310.19 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 : 1389503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389503 -380.44888 -380.44888 -146.60983 -127.38503 168.8535 -481.29796 -380.44888 0 1389600 -380.44964 -380.44964 6.3889916 18.696161 7.5317219 -7.0609082 -380.44964 0 1389700 -380.44966 -380.44966 -1.7240427 -0.87597275 -0.061948198 -4.234207 -380.44966 0 1389800 -380.44966 -380.44966 0.47854353 0.46636683 0.51180598 0.45745777 -380.44966 0 1389900 -380.44966 -380.44966 0.027589744 0.043969106 -0.10021822 0.13901834 -380.44966 0 1390000 -380.44966 -380.44966 0.0094556617 0.01481406 0.015022033 -0.0014691086 -380.44966 0 1390100 -380.44966 -380.44966 0.0024337128 -0.0018861258 0.0024452316 0.0067420328 -380.44966 0 1390200 -380.44966 -380.44966 0.0077803781 -0.0097499842 0.01477569 0.018315428 -380.44966 0 1390300 -380.44966 -380.44966 1.6054119e-05 -0.00022024573 1.6092504e-05 0.00025231558 -380.44966 0 1390360 -380.44966 -380.44966 6.168029e-06 5.2320584e-05 2.0204328e-05 -5.4020825e-05 -380.44966 0 Loop time of 3.58453 on 1 procs for 857 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 = -380.448875626 -380.449663469 -380.449663469 Force two-norm initial, final = 0.467542 6.84186e-08 Force max component initial, final = 0.420391 4.71905e-08 Final line search alpha, max atom move = 1 4.71905e-08 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0363 | 3.0363 | 3.0363 | 0.0 | 84.71 Neigh | 0.24536 | 0.24536 | 0.24536 | 0.0 | 6.84 Comm | 0.065141 | 0.065141 | 0.065141 | 0.0 | 1.82 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0010903 | 0.0010903 | 0.0010903 | 0.0 | 0.03 Other | | 0.2364 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36002 ave 36002 max 36002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36002 Ave neighs/atom = 310.362 Neighbor list builds = 162 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390360 -380.38774 -380.38774 -9.5641385 -412.52674 148.77101 235.0633 -380.38774 0 1390400 -380.38792 -380.38792 0.21916487 -0.85730355 -0.80189147 2.3166896 -380.38792 0 1390500 -380.38792 -380.38792 0.59554075 0.32974761 0.12645881 1.3304158 -380.38792 0 1390600 -380.38792 -380.38792 0.12029598 -0.33730572 0.87529246 -0.1770988 -380.38792 0 1390700 -380.38792 -380.38792 -0.00131041 -0.0012002929 -0.0016580682 -0.0010728689 -380.38792 0 1390800 -380.38792 -380.38792 5.3572311e-07 3.9155551e-07 2.1571717e-07 9.9989666e-07 -380.38792 0 1390875 -380.38792 -380.38792 2.2269092e-07 2.2177383e-07 1.7181961e-07 2.7447932e-07 -380.38792 0 Loop time of 1.75758 on 1 procs for 515 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 = -380.387740001 -380.387923322 -380.387923322 Force two-norm initial, final = 0.435453 3.4299e-10 Force max component initial, final = 0.360286 2.39686e-10 Final line search alpha, max atom move = 1 2.39686e-10 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5708 | 1.5708 | 1.5708 | 0.0 | 89.37 Neigh | 0.025238 | 0.025238 | 0.025238 | 0.0 | 1.44 Comm | 0.040839 | 0.040839 | 0.040839 | 0.0 | 2.32 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.04 Other | | 0.1199 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 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 : 1390875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390875 -380.31166 -380.31166 45.00797 -383.95006 113.9947 404.97927 -380.31166 0 1390900 -380.31212 -380.31212 -28.27954 -27.163085 7.3251948 -65.000731 -380.31212 0 1391000 -380.3122 -380.3122 -3.0754029 -3.8007462 2.4053145 -7.830777 -380.3122 0 1391100 -380.3122 -380.3122 0.12444021 0.11180499 0.25608887 0.0054267722 -380.3122 0 1391200 -380.3122 -380.3122 -0.039808693 -0.32680359 0.030177041 0.17720047 -380.3122 0 1391300 -380.3122 -380.3122 7.0913913e-05 -0.00044450082 0.0007946604 -0.00013741784 -380.3122 0 1391389 -380.3122 -380.3122 -5.2921631e-06 1.1252407e-06 -5.0122948e-05 3.3121218e-05 -380.3122 0 Loop time of 1.62236 on 1 procs for 514 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 = -380.311664817 -380.312198816 -380.312198816 Force two-norm initial, final = 0.501878 5.37868e-08 Force max component initial, final = 0.353691 4.37723e-08 Final line search alpha, max atom move = 1 4.37723e-08 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.43 | 1.43 | 1.43 | 0.0 | 88.15 Neigh | 0.036303 | 0.036303 | 0.036303 | 0.0 | 2.24 Comm | 0.035201 | 0.035201 | 0.035201 | 0.0 | 2.17 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.04 Other | | 0.12 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 1391389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391389 -380.22906 -380.22906 102.15939 -322.09686 95.942825 532.6322 -380.22906 0 1391400 -380.22992 -380.22992 -47.68512 -9.9225147 -30.102688 -103.03016 -380.22992 0 1391500 -380.2301 -380.2301 -1.1550699 4.0765154 -4.1002855 -3.4414397 -380.2301 0 1391600 -380.2301 -380.2301 0.030761921 -1.2458563 0.50012409 0.83801794 -380.2301 0 1391700 -380.23011 -380.23011 -0.77683363 -0.17252754 -0.78229902 -1.3756743 -380.23011 0 1391800 -380.23011 -380.23011 0.035903712 0.031270639 0.045381137 0.031059359 -380.23011 0 1391900 -380.23011 -380.23011 0.0022372431 0.003848449 -0.00014153203 0.0030048123 -380.23011 0 1392000 -380.23011 -380.23011 0.00014250346 0.00023825168 -2.6061726e-05 0.00021532041 -380.23011 0 1392100 -380.23011 -380.23011 5.9053983e-06 5.6305137e-06 6.2213789e-06 5.8643023e-06 -380.23011 0 1392200 -380.23011 -380.23011 1.652639e-08 3.5050728e-08 2.2115646e-08 -7.5872039e-09 -380.23011 0 1392300 -380.23011 -380.23011 -1.2748646e-09 4.8245045e-09 6.2986423e-09 -1.4947741e-08 -380.23011 0 1392316 -380.23011 -380.23011 -1.7606511e-10 3.7741877e-10 -3.2494833e-11 -8.7311926e-10 -380.23011 0 Loop time of 2.60699 on 1 procs for 927 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.229060638 -380.23010515 -380.23010515 Force two-norm initial, final = 0.559487 1.30287e-12 Force max component initial, final = 0.46519 7.62424e-13 Final line search alpha, max atom move = 1 7.62424e-13 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2894 | 2.2894 | 2.2894 | 0.0 | 87.82 Neigh | 0.05473 | 0.05473 | 0.05473 | 0.0 | 2.10 Comm | 0.057542 | 0.057542 | 0.057542 | 0.0 | 2.21 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.001085 | 0.001085 | 0.001085 | 0.0 | 0.04 Other | | 0.204 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 1392316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392316 -380.14987 -380.14987 151.61911 -204.85289 100.14883 559.56139 -380.14987 0 1392400 -380.15113 -380.15113 0.76398122 -1.7760017 -0.75908816 4.8270335 -380.15113 0 1392500 -380.15114 -380.15114 1.2536806 3.2602605 4.5496854 -4.0489041 -380.15114 0 1392600 -380.15114 -380.15114 -0.30599157 1.3264272 -1.2715832 -0.97281868 -380.15114 0 1392700 -380.15114 -380.15114 -0.0048138803 -0.0022737559 -0.00411303 -0.008054855 -380.15114 0 1392800 -380.15114 -380.15114 -7.0766223e-05 0.00019196485 -0.00014785183 -0.00025641169 -380.15114 0 1392900 -380.15114 -380.15114 -1.6421057e-06 -2.8092955e-05 3.5684556e-06 1.9598182e-05 -380.15114 0 1392959 -380.15114 -380.15114 1.9847706e-07 7.7209958e-07 3.2677444e-07 -5.0344284e-07 -380.15114 0 Loop time of 1.55011 on 1 procs for 643 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 = -380.14986817 -380.15114237 -380.15114237 Force two-norm initial, final = 0.540624 2.53667e-09 Force max component initial, final = 0.488746 6.74559e-10 Final line search alpha, max atom move = 1 6.74559e-10 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3439 | 1.3439 | 1.3439 | 0.0 | 86.70 Neigh | 0.04209 | 0.04209 | 0.04209 | 0.0 | 2.72 Comm | 0.041582 | 0.041582 | 0.041582 | 0.0 | 2.68 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.05 Other | | 0.1216 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 1392959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392959 -380.08194 -380.08194 99.909164 -234.74348 91.338876 443.1321 -380.08194 0 1393000 -380.0828 -380.0828 58.177548 87.457331 35.843776 51.231537 -380.0828 0 1393100 -380.08282 -380.08282 -0.10620061 -0.31834295 -0.3761303 0.37587142 -380.08282 0 1393200 -380.08282 -380.08282 -1.2577475 -1.6865935 -1.8324336 -0.2542153 -380.08282 0 1393300 -380.08282 -380.08282 0.030494327 1.0022079 -0.38045659 -0.53026835 -380.08282 0 1393400 -380.08282 -380.08282 -0.118604 -0.11763219 -0.10154164 -0.13663818 -380.08282 0 1393500 -380.08282 -380.08282 -0.068744439 -0.10510402 -0.038351972 -0.062777324 -380.08282 0 1393600 -380.08282 -380.08282 -0.0003935919 -0.00025827107 -0.00060087882 -0.0003216258 -380.08282 0 1393700 -380.08282 -380.08282 5.6925006e-07 -5.1355157e-06 1.0628872e-05 -3.785606e-06 -380.08282 0 1393800 -380.08282 -380.08282 6.3143414e-09 5.3784397e-09 6.4364041e-09 7.1281805e-09 -380.08282 0 1393870 -380.08282 -380.08282 4.5348993e-09 7.0926351e-09 3.0955176e-09 3.4165451e-09 -380.08282 0 Loop time of 2.4704 on 1 procs for 911 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 = -380.081935494 -380.082821687 -380.082821687 Force two-norm initial, final = 0.456155 7.56924e-12 Force max component initial, final = 0.387097 6.19713e-12 Final line search alpha, max atom move = 1 6.19713e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1662 | 2.1662 | 2.1662 | 0.0 | 87.69 Neigh | 0.039981 | 0.039981 | 0.039981 | 0.0 | 1.62 Comm | 0.042667 | 0.042667 | 0.042667 | 0.0 | 1.73 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.001148 | 0.001148 | 0.001148 | 0.0 | 0.05 Other | | 0.2201 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 1393870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393870 -380.02795 -380.02795 -7.270517 -341.32514 61.624128 257.88946 -380.02795 0 1393900 -380.02827 -380.02827 -4.571658 -3.349246 13.330761 -23.696489 -380.02827 0 1394000 -380.0283 -380.0283 -0.13039241 -0.069399384 -0.29698109 -0.024796748 -380.0283 0 1394100 -380.0283 -380.0283 -0.87598096 -1.5502699 -0.41639011 -0.66128292 -380.0283 0 1394200 -380.0283 -380.0283 0.001325781 -0.0014569406 0.00489554 0.00053874364 -380.0283 0 1394300 -380.0283 -380.0283 0.00016037591 0.00040978212 0.0004725793 -0.0004012337 -380.0283 0 1394400 -380.0283 -380.0283 9.9416084e-07 5.193016e-07 1.9936598e-06 4.6952111e-07 -380.0283 0 1394500 -380.0283 -380.0283 -1.1550922e-08 -2.599568e-08 -7.5627533e-08 6.6970446e-08 -380.0283 0 1394600 -380.0283 -380.0283 3.2375807e-09 4.2147948e-09 3.1246781e-09 2.3732693e-09 -380.0283 0 1394614 -380.0283 -380.0283 2.332665e-09 2.4951913e-09 2.6466859e-09 1.8561178e-09 -380.0283 0 Loop time of 1.66202 on 1 procs for 744 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 = -380.027949735 -380.028304763 -380.028304763 Force two-norm initial, final = 0.382517 3.8907e-12 Force max component initial, final = 0.298187 2.31206e-12 Final line search alpha, max atom move = 1 2.31206e-12 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4684 | 1.4684 | 1.4684 | 0.0 | 88.35 Neigh | 0.058265 | 0.058265 | 0.058265 | 0.0 | 3.51 Comm | 0.03541 | 0.03541 | 0.03541 | 0.0 | 2.13 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.05 Other | | 0.09897 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1394614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394614 -379.99113 -379.99113 -40.538191 -265.60662 24.461348 119.5307 -379.99113 0 1394700 -379.99122 -379.99122 -1.9105648 -1.2200536 -2.1012235 -2.4104173 -379.99122 0 1394800 -379.99122 -379.99122 -0.18079407 -0.32422179 -0.4084549 0.19029448 -379.99122 0 1394900 -379.99122 -379.99122 0.00061019745 0.011126298 -0.015666184 0.0063704791 -379.99122 0 1395000 -379.99122 -379.99122 -2.1912621e-06 -0.00044766249 -0.00039104213 0.00083213084 -379.99122 0 1395100 -379.99122 -379.99122 -5.2343904e-08 -2.3293327e-07 6.8879876e-08 7.0216868e-09 -379.99122 0 1395200 -379.99122 -379.99122 4.4415862e-09 3.9651046e-09 3.2971808e-09 6.0624731e-09 -379.99122 0 1395253 -379.99122 -379.99122 -1.1862975e-09 -5.9508381e-09 -2.2381118e-09 4.6300573e-09 -379.99122 0 Loop time of 1.70745 on 1 procs for 639 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 = -379.991126076 -379.99122214 -379.99122214 Force two-norm initial, final = 0.257124 8.2265e-12 Force max component initial, final = 0.232039 5.19941e-12 Final line search alpha, max atom move = 1 5.19941e-12 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5233 | 1.5233 | 1.5233 | 0.0 | 89.22 Neigh | 0.012088 | 0.012088 | 0.012088 | 0.0 | 0.71 Comm | 0.038622 | 0.038622 | 0.038622 | 0.0 | 2.26 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.04 Other | | 0.1325 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1395253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395253 -379.97567 -379.97567 -29.915061 -87.040208 -13.845412 11.140438 -379.97567 0 1395300 -379.97568 -379.97568 -2.4759876 -1.3047878 -2.6652468 -3.4579282 -379.97568 0 1395400 -379.97568 -379.97568 0.85431596 0.86978038 1.4916518 0.20151565 -379.97568 0 1395500 -379.97568 -379.97568 0.35029358 0.41964617 0.016579085 0.61465549 -379.97568 0 1395600 -379.97568 -379.97568 0.28371571 0.33387858 0.25774246 0.25952607 -379.97568 0 1395700 -379.97568 -379.97568 -0.13489428 0.010998932 -0.08933999 -0.32634178 -379.97568 0 1395800 -379.97568 -379.97568 -0.0052721489 0.00015030561 -0.017502434 0.0015356817 -379.97568 0 1395900 -379.97568 -379.97568 0.013886476 0.011202292 0.01389272 0.016564415 -379.97568 0 1396000 -379.97568 -379.97568 2.3963714e-06 -6.9480701e-06 6.8520204e-06 7.2851638e-06 -379.97568 0 1396036 -379.97568 -379.97568 3.1974753e-06 3.9256931e-06 2.5441604e-06 3.1225724e-06 -379.97568 0 Loop time of 1.57103 on 1 procs for 783 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 = -379.975672707 -379.975680242 -379.975680242 Force two-norm initial, final = 0.0780171 1.02024e-08 Force max component initial, final = 0.0760382 3.42957e-09 Final line search alpha, max atom move = 1 3.42957e-09 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4437 | 1.4437 | 1.4437 | 0.0 | 91.89 Neigh | 0.0061588 | 0.0061588 | 0.0061588 | 0.0 | 0.39 Comm | 0.030467 | 0.030467 | 0.030467 | 0.0 | 1.94 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.05 Other | | 0.08963 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1396036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396036 -379.98348 -379.98348 -13.566625 103.4338 -50.459283 -93.67439 -379.98348 0 1396100 -379.98355 -379.98355 0.89296955 2.9905167 -6.4987543 6.1871462 -379.98355 0 1396200 -379.98355 -379.98355 0.041045042 0.012217146 -0.99554797 1.106466 -379.98355 0 1396300 -379.98355 -379.98355 -0.60421375 -1.7327452 0.074078251 -0.15397427 -379.98355 0 1396400 -379.98355 -379.98355 0.068469547 -0.039465084 0.13349851 0.11137522 -379.98355 0 1396500 -379.98355 -379.98355 0.011736339 0.010554937 0.0040935186 0.020560562 -379.98355 0 1396600 -379.98355 -379.98355 0.0044426584 0.0072126332 0.0071614353 -0.0010460934 -379.98355 0 1396700 -379.98355 -379.98355 -0.0022396981 0.0011991131 -0.00060180837 -0.0073163991 -379.98355 0 1396770 -379.98355 -379.98355 1.9086547e-06 1.0855067e-06 6.2605093e-06 -1.6200519e-06 -379.98355 0 Loop time of 1.72201 on 1 procs for 734 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 = -379.98348449 -379.983554103 -379.983554103 Force two-norm initial, final = 0.132419 3.64046e-07 Force max component initial, final = 0.0903577 1.06084e-07 Final line search alpha, max atom move = 1 1.06084e-07 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5078 | 1.5078 | 1.5078 | 0.0 | 87.56 Neigh | 0.011287 | 0.011287 | 0.011287 | 0.0 | 0.66 Comm | 0.053982 | 0.053982 | 0.053982 | 0.0 | 3.13 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.04 Other | | 0.148 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1396770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396770 -380.01371 -380.01371 -25.761996 217.21436 -82.038201 -212.46215 -380.01371 0 1396800 -380.014 -380.014 4.4063781 4.9780022 4.6811508 3.5599813 -380.014 0 1396900 -380.01402 -380.01402 0.0065758759 -0.33537301 2.9992093 -2.6441087 -380.01402 0 1397000 -380.01403 -380.01403 0.29470055 1.1464072 0.21352292 -0.47582843 -380.01403 0 1397100 -380.01403 -380.01403 0.71659808 -0.82778447 0.38237841 2.5952003 -380.01403 0 1397200 -380.01403 -380.01403 0.0020617939 -0.02969608 0.020894945 0.014986516 -380.01403 0 1397232 -380.01403 -380.01403 0.0018882201 0.011830394 0.001515032 -0.0076807659 -380.01403 0 Loop time of 1.18221 on 1 procs for 462 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 = -380.01370893 -380.014026554 -380.014026554 Force two-norm initial, final = 0.280521 1.56084e-05 Force max component initial, final = 0.18975 1.03327e-05 Final line search alpha, max atom move = 1 1.03327e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95422 | 0.95422 | 0.95422 | 0.0 | 80.71 Neigh | 0.11249 | 0.11249 | 0.11249 | 0.0 | 9.52 Comm | 0.019415 | 0.019415 | 0.019415 | 0.0 | 1.64 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.04 Other | | 0.09547 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1397232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397232 -380.0647 -380.0647 -100.10613 161.94137 -103.33802 -358.92174 -380.0647 0 1397300 -380.06554 -380.06554 7.2742096 19.671319 2.6423402 -0.49103024 -380.06554 0 1397400 -380.06555 -380.06555 4.0645511 2.7945965 4.2298455 5.1692114 -380.06555 0 1397500 -380.06555 -380.06555 -0.86111707 -0.57958358 -0.19928777 -1.8044798 -380.06555 0 1397600 -380.06555 -380.06555 0.33397961 -0.060938209 0.88678962 0.17608742 -380.06555 0 1397700 -380.06555 -380.06555 0.062688323 -0.015304166 0.14030775 0.063061381 -380.06555 0 1397800 -380.06555 -380.06555 0.0029778581 0.0027436289 0.0018752177 0.0043147278 -380.06555 0 1397900 -380.06555 -380.06555 8.4783496e-05 0.00010217225 0.00011252826 3.9649973e-05 -380.06555 0 1398000 -380.06555 -380.06555 -4.0711238e-07 -4.5758372e-07 -2.4754314e-07 -5.1621029e-07 -380.06555 0 1398073 -380.06555 -380.06555 4.5793518e-09 -5.2487233e-09 9.7054632e-09 9.2813156e-09 -380.06555 0 Loop time of 3.20061 on 1 procs for 841 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 = -380.064701274 -380.065552248 -380.065552248 Force two-norm initial, final = 0.366863 1.37201e-11 Force max component initial, final = 0.313523 8.47674e-12 Final line search alpha, max atom move = 1 8.47674e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8953 | 2.8953 | 2.8953 | 0.0 | 90.46 Neigh | 0.072275 | 0.072275 | 0.072275 | 0.0 | 2.26 Comm | 0.070261 | 0.070261 | 0.070261 | 0.0 | 2.20 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.03 Other | | 0.1616 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1398073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398073 -380.13452 -380.13452 -131.24835 161.31582 -109.62571 -445.43517 -380.13452 0 1398100 -380.1356 -380.1356 122.19937 102.44208 124.49063 139.6654 -380.1356 0 1398200 -380.13574 -380.13574 -17.894568 -12.145656 -19.149369 -22.388677 -380.13574 0 1398300 -380.13575 -380.13575 1.6711622 0.67518257 -0.21679395 4.5550979 -380.13575 0 1398400 -380.13575 -380.13575 0.056001885 0.023265626 0.037933453 0.10680658 -380.13575 0 1398500 -380.13575 -380.13575 0.0072548116 -0.050625818 -0.032911604 0.10530186 -380.13575 0 1398600 -380.13575 -380.13575 -0.0095947591 -0.0092507444 -0.0091954648 -0.010338068 -380.13575 0 1398700 -380.13575 -380.13575 0.00010379239 4.1391958e-05 0.00014565182 0.00012433338 -380.13575 0 1398800 -380.13575 -380.13575 4.8716621e-06 0.00021490776 -0.00010751664 -9.2776135e-05 -380.13575 0 1398900 -380.13575 -380.13575 1.5854073e-08 -3.8447446e-08 -9.3981266e-08 1.7999093e-07 -380.13575 0 1399000 -380.13575 -380.13575 -7.4960204e-09 -1.3206475e-08 -4.9832891e-09 -4.2982975e-09 -380.13575 0 1399017 -380.13575 -380.13575 -2.3886873e-09 -1.8826345e-09 -3.8050004e-09 -1.4784269e-09 -380.13575 0 Loop time of 2.91307 on 1 procs for 944 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 = -380.134521233 -380.135746301 -380.135746301 Force two-norm initial, final = 0.438257 4.96221e-12 Force max component initial, final = 0.389039 3.32272e-12 Final line search alpha, max atom move = 1 3.32272e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4752 | 2.4752 | 2.4752 | 0.0 | 84.97 Neigh | 0.18981 | 0.18981 | 0.18981 | 0.0 | 6.52 Comm | 0.092582 | 0.092582 | 0.092582 | 0.0 | 3.18 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.0011454 | 0.0011454 | 0.0011454 | 0.0 | 0.04 Other | | 0.1541 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 Neighbor list builds = 122 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399017 -380.2155 -380.2155 -53.832233 335.64706 -108.284 -388.85975 -380.2155 0 1399100 -380.21636 -380.21636 4.7544219 -1.3576279 16.025232 -0.4043384 -380.21636 0 1399200 -380.21639 -380.21639 -0.28398738 -1.0169265 -0.85606552 1.0210299 -380.21639 0 1399300 -380.21639 -380.21639 0.055176126 -0.11955272 0.027244701 0.2578364 -380.21639 0 1399400 -380.21639 -380.21639 0.020073636 0.071409455 0.013419825 -0.024608372 -380.21639 0 1399500 -380.21639 -380.21639 0.011493501 0.011777926 0.014030934 0.0086716438 -380.21639 0 1399600 -380.21639 -380.21639 -0.001928947 -0.0012981958 -0.0010613952 -0.00342725 -380.21639 0 1399700 -380.21639 -380.21639 4.9362308e-06 -1.041954e-06 -9.6542407e-07 1.6816071e-05 -380.21639 0 1399784 -380.21639 -380.21639 5.3442647e-07 5.5090797e-07 4.8293315e-07 5.6943828e-07 -380.21639 0 Loop time of 2.28493 on 1 procs for 767 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 = -380.21549526 -380.216390864 -380.216390864 Force two-norm initial, final = 0.467679 8.56089e-10 Force max component initial, final = 0.339569 4.97338e-10 Final line search alpha, max atom move = 1 4.97338e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9034 | 1.9034 | 1.9034 | 0.0 | 83.30 Neigh | 0.13046 | 0.13046 | 0.13046 | 0.0 | 5.71 Comm | 0.056214 | 0.056214 | 0.056214 | 0.0 | 2.46 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.04 Other | | 0.1937 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399784 -380.29579 -380.29579 29.611139 457.37172 -129.3972 -239.1411 -380.29579 0 1399800 -380.2961 -380.2961 -11.453401 -14.318396 -15.64204 -4.3997681 -380.2961 0 1399900 -380.29615 -380.29615 -0.61930484 0.62186839 -0.040774155 -2.4390087 -380.29615 0 1400000 -380.29615 -380.29615 -0.47179854 0.92067952 0.40684006 -2.7429152 -380.29615 0 1400100 -380.29615 -380.29615 -0.22046077 -0.58549946 -0.66164067 0.58575782 -380.29615 0 1400200 -380.29615 -380.29615 -0.68442935 -0.6150089 -0.94376795 -0.4945112 -380.29615 0 1400300 -380.29615 -380.29615 -0.00086721766 0.011985604 -0.0088219024 -0.0057653542 -380.29615 0 1400400 -380.29615 -380.29615 -9.1709464e-06 -8.7845398e-06 -4.1298581e-06 -1.4598441e-05 -380.29615 0 1400500 -380.29615 -380.29615 1.715752e-07 1.4562233e-07 1.6705856e-07 2.0204471e-07 -380.29615 0 1400600 -380.29615 -380.29615 -6.3723494e-11 -1.7775495e-09 3.3122942e-09 -1.7259152e-09 -380.29615 0 1400657 -380.29615 -380.29615 -2.7433769e-09 4.1156675e-09 7.9937596e-09 -2.0339558e-08 -380.29615 0 Loop time of 2.58588 on 1 procs for 873 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 = -380.295786896 -380.296149338 -380.296149338 Force two-norm initial, final = 0.46784 1.95501e-11 Force max component initial, final = 0.39936 1.77626e-11 Final line search alpha, max atom move = 1 1.77626e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2693 | 2.2693 | 2.2693 | 0.0 | 87.76 Neigh | 0.03718 | 0.03718 | 0.03718 | 0.0 | 1.44 Comm | 0.055014 | 0.055014 | 0.055014 | 0.0 | 2.13 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.017302 | 0.017302 | 0.017302 | 0.0 | 0.67 Other | | 0.2069 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 1400657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400657 -380.36523 -380.36523 94.448947 514.35185 -164.61131 -66.393703 -380.36523 0 1400700 -380.36535 -380.36535 1.9459958 2.7612907 2.2639169 0.81277967 -380.36535 0 1400800 -380.36535 -380.36535 0.2539155 0.90035002 0.44782131 -0.58642484 -380.36535 0 1400900 -380.36535 -380.36535 0.50417844 0.55932972 1.5187719 -0.56556629 -380.36535 0 1401000 -380.36535 -380.36535 0.78454897 0.91782848 0.93226854 0.5035499 -380.36535 0 1401100 -380.36535 -380.36535 -0.051127358 0.015381623 -0.17798565 0.0092219493 -380.36535 0 1401200 -380.36535 -380.36535 -0.00031337412 -0.00045135369 -0.00017167895 -0.00031708971 -380.36535 0 1401300 -380.36535 -380.36535 -6.6589393e-06 -1.253742e-05 -6.9743557e-06 -4.6504214e-07 -380.36535 0 1401400 -380.36535 -380.36535 -1.6939492e-07 -1.4645163e-07 -2.4217627e-07 -1.1955686e-07 -380.36535 0 1401500 -380.36535 -380.36535 -3.107243e-08 -2.2474089e-08 -4.6802448e-09 -6.6062957e-08 -380.36535 0 1401503 -380.36535 -380.36535 1.0893884e-08 1.3558894e-08 2.9143968e-09 1.6208361e-08 -380.36535 0 Loop time of 2.61365 on 1 procs for 846 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 = -380.365232524 -380.365347622 -380.365347622 Force two-norm initial, final = 0.475331 2.03951e-11 Force max component initial, final = 0.449111 1.41544e-11 Final line search alpha, max atom move = 1 1.41544e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3388 | 2.3388 | 2.3388 | 0.0 | 89.48 Neigh | 0.026095 | 0.026095 | 0.026095 | 0.0 | 1.00 Comm | 0.061359 | 0.061359 | 0.061359 | 0.0 | 2.35 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.01 Modify | 0.0009985 | 0.0009985 | 0.0009985 | 0.0 | 0.04 Other | | 0.1861 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 1401503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401503 -380.41684 -380.41684 128.80449 535.21521 -205.76452 56.962792 -380.41684 0 1401600 -380.41697 -380.41697 0.71041846 3.4699269 1.4179341 -2.7566056 -380.41697 0 1401700 -380.41697 -380.41697 0.25078845 0.85282348 -1.3686513 1.2681931 -380.41697 0 1401800 -380.41697 -380.41697 -0.029178736 0.2277327 -0.05425069 -0.26101822 -380.41697 0 1401900 -380.41697 -380.41697 0.0013904815 0.0067888594 0.0059937154 -0.0086111304 -380.41697 0 1402000 -380.41697 -380.41697 0.01351283 0.011726087 0.021413009 0.0073993934 -380.41697 0 1402100 -380.41697 -380.41697 1.119716e-05 3.1518334e-05 -2.0354254e-05 2.2427399e-05 -380.41697 0 1402200 -380.41697 -380.41697 2.833213e-06 3.1728969e-06 2.6977918e-06 2.6289502e-06 -380.41697 0 1402300 -380.41697 -380.41697 2.3574893e-08 -1.8438921e-08 -4.0834494e-08 1.2999809e-07 -380.41697 0 1402384 -380.41697 -380.41697 7.2349603e-09 1.3144285e-08 2.1306672e-09 6.429929e-09 -380.41697 0 Loop time of 2.74615 on 1 procs for 881 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 = -380.416839 -380.416966838 -380.416966838 Force two-norm initial, final = 0.503575 1.33226e-11 Force max component initial, final = 0.467356 1.14749e-11 Final line search alpha, max atom move = 1 1.14749e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4678 | 2.4678 | 2.4678 | 0.0 | 89.86 Neigh | 0.008368 | 0.008368 | 0.008368 | 0.0 | 0.30 Comm | 0.10784 | 0.10784 | 0.10784 | 0.0 | 3.93 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.0010712 | 0.0010712 | 0.0010712 | 0.0 | 0.04 Other | | 0.1609 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 1402384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402384 -380.44657 -380.44657 102.19418 460.3064 -269.81213 116.08829 -380.44657 0 1402400 -380.44671 -380.44671 42.416386 58.504153 30.86024 37.884765 -380.44671 0 1402500 -380.44672 -380.44672 1.1213266 1.0363099 2.8335441 -0.50587418 -380.44672 0 1402600 -380.44672 -380.44672 0.3371284 -0.010950697 -1.0642605 2.0865964 -380.44672 0 1402700 -380.44672 -380.44672 1.2957163 0.53757682 1.091817 2.2577552 -380.44672 0 1402800 -380.44672 -380.44672 -0.063621806 0.12050841 0.10652834 -0.41790217 -380.44672 0 1402900 -380.44672 -380.44672 0.19151027 0.16846917 0.17935969 0.22670195 -380.44672 0 1403000 -380.44672 -380.44672 -0.0089994687 0.054970924 -0.097263604 0.015294274 -380.44672 0 1403100 -380.44672 -380.44672 0.0017267986 0.0094167927 -0.016014098 0.011777701 -380.44672 0 1403200 -380.44672 -380.44672 0.00023428266 0.00035506885 -0.00022963294 0.00057741208 -380.44672 0 1403300 -380.44672 -380.44672 5.3984377e-05 6.4900297e-05 5.9522926e-05 3.7529908e-05 -380.44672 0 1403303 -380.44672 -380.44672 -5.2930632e-05 -4.8444529e-05 -4.815301e-05 -6.2194357e-05 -380.44672 0 Loop time of 2.68334 on 1 procs for 919 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 = -380.446566619 -380.446720205 -380.446720205 Force two-norm initial, final = 0.477576 1.11357e-07 Force max component initial, final = 0.401981 5.4316e-08 Final line search alpha, max atom move = 1 5.4316e-08 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4253 | 2.4253 | 2.4253 | 0.0 | 90.38 Neigh | 0.032068 | 0.032068 | 0.032068 | 0.0 | 1.20 Comm | 0.039837 | 0.039837 | 0.039837 | 0.0 | 1.48 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.0010746 | 0.0010746 | 0.0010746 | 0.0 | 0.04 Other | | 0.1848 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 1403303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403303 -380.45273 -380.45273 64.389174 349.29549 -296.85914 140.73118 -380.45273 0 1403400 -380.45289 -380.45289 7.6138022 11.113098 5.4411765 6.2871321 -380.45289 0 1403500 -380.45289 -380.45289 -0.20708527 0.059718872 -0.27969119 -0.4012835 -380.45289 0 1403600 -380.45289 -380.45289 -0.1177676 -0.2757892 -0.17371278 0.096199171 -380.45289 0 1403700 -380.45289 -380.45289 0.0012016727 0.0016775387 -0.0032621202 0.0051895996 -380.45289 0 1403800 -380.45289 -380.45289 0.00047811078 0.0001545554 0.0030016333 -0.0017218563 -380.45289 0 1403900 -380.45289 -380.45289 2.502122e-05 5.3236908e-05 -2.6602449e-05 4.8429201e-05 -380.45289 0 1404000 -380.45289 -380.45289 5.0954126e-05 0.00016776401 -1.1862901e-05 -3.03873e-06 -380.45289 0 1404100 -380.45289 -380.45289 2.0986568e-07 -8.3904624e-07 9.2104908e-07 5.4759421e-07 -380.45289 0 1404115 -380.45289 -380.45289 -2.2897859e-07 -6.7265286e-07 -2.9738189e-07 2.8309898e-07 -380.45289 0 Loop time of 1.77087 on 1 procs for 812 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 = -380.452733267 -380.452889518 -380.452889518 Force two-norm initial, final = 0.419723 6.90155e-10 Force max component initial, final = 0.305061 5.87366e-10 Final line search alpha, max atom move = 1 5.87366e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5842 | 1.5842 | 1.5842 | 0.0 | 89.46 Neigh | 0.054826 | 0.054826 | 0.054826 | 0.0 | 3.10 Comm | 0.032908 | 0.032908 | 0.032908 | 0.0 | 1.86 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.05 Other | | 0.09783 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 1404115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404115 -380.43615 -380.43615 42.302765 229.0493 -269.73324 167.59223 -380.43615 0 1404200 -380.43632 -380.43632 3.0096434 -1.0811666 3.8253444 6.2847525 -380.43632 0 1404300 -380.43632 -380.43632 -1.1462046 0.29014328 -0.15531746 -3.5734397 -380.43632 0 1404400 -380.43632 -380.43632 -0.21357942 0.060487441 0.11717002 -0.81839571 -380.43632 0 1404500 -380.43632 -380.43632 -0.0050702743 -0.012626685 -0.0015525732 -0.0010315646 -380.43632 0 1404600 -380.43632 -380.43632 -0.0011914063 0.0014710295 -0.0022103506 -0.0028348979 -380.43632 0 1404700 -380.43632 -380.43632 -1.2185684e-06 -1.4001379e-06 -1.2335628e-06 -1.0220045e-06 -380.43632 0 1404800 -380.43632 -380.43632 -6.2560057e-09 -9.2469437e-09 -3.8870316e-09 -5.6340419e-09 -380.43632 0 1404817 -380.43632 -380.43632 8.1929817e-09 5.6060858e-09 7.1847965e-09 1.1788063e-08 -380.43632 0 Loop time of 1.67332 on 1 procs for 702 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 = -380.436151501 -380.436322288 -380.436322288 Force two-norm initial, final = 0.343497 1.44251e-11 Force max component initial, final = 0.235589 1.02953e-11 Final line search alpha, max atom move = 1 1.02953e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4706 | 1.4706 | 1.4706 | 0.0 | 87.88 Neigh | 0.047209 | 0.047209 | 0.047209 | 0.0 | 2.82 Comm | 0.02924 | 0.02924 | 0.02924 | 0.0 | 1.75 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.05 Other | | 0.1254 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1404817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404817 -380.39868 -380.39868 31.284694 103.29159 -214.47483 205.03732 -380.39868 0 1404900 -380.39888 -380.39888 -1.9324945 -12.335611 2.1239584 4.4141689 -380.39888 0 1405000 -380.39888 -380.39888 5.9058132 2.3350258 6.9964904 8.3859236 -380.39888 0 1405100 -380.39888 -380.39888 -0.12718174 -0.012028498 -0.31211133 -0.057405377 -380.39888 0 1405200 -380.39888 -380.39888 -0.018044527 -0.0081445748 -0.010045867 -0.035943139 -380.39888 0 1405300 -380.39888 -380.39888 -0.0023592597 -0.017127418 0.017533868 -0.0074842288 -380.39888 0 1405400 -380.39888 -380.39888 0.00025492479 0.00017375633 0.0011482331 -0.00055721502 -380.39888 0 1405418 -380.39888 -380.39888 0.0041337309 0.0044929958 0.0028958178 0.0050123792 -380.39888 0 Loop time of 1.39383 on 1 procs for 601 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 = -380.39868052 -380.398884095 -380.398884095 Force two-norm initial, final = 0.277081 6.52646e-06 Force max component initial, final = 0.187335 4.37774e-06 Final line search alpha, max atom move = 1 4.37774e-06 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2431 | 1.2431 | 1.2431 | 0.0 | 89.18 Neigh | 0.027608 | 0.027608 | 0.027608 | 0.0 | 1.98 Comm | 0.040291 | 0.040291 | 0.040291 | 0.0 | 2.89 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.05 Other | | 0.08199 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1405418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405418 -380.34227 -380.34227 20.931955 -23.592203 -148.62974 235.0178 -380.34227 0 1405500 -380.3425 -380.3425 2.3564318 4.7231462 -9.9867623 12.332912 -380.3425 0 1405600 -380.34251 -380.34251 -0.1550093 -0.12091242 -0.17701045 -0.16710504 -380.34251 0 1405700 -380.34251 -380.34251 -0.0048845924 -0.002701137 -0.0087285849 -0.0032240552 -380.34251 0 Loop time of 0.72214 on 1 procs for 282 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 = -380.342274448 -380.342505453 -380.342505453 Force two-norm initial, final = 0.247582 1.23887e-05 Force max component initial, final = 0.205289 7.6254e-06 Final line search alpha, max atom move = 1 7.6254e-06 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63442 | 0.63442 | 0.63442 | 0.0 | 87.85 Neigh | 0.034574 | 0.034574 | 0.034574 | 0.0 | 4.79 Comm | 0.014285 | 0.014285 | 0.014285 | 0.0 | 1.98 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.04 Other | | 0.03849 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 1405700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405700 -380.26846 -380.26846 7.0126319 -146.85845 -85.861822 253.75817 -380.26846 0 1405800 -380.26872 -380.26872 4.6969097 7.7735637 3.0005694 3.316596 -380.26872 0 1405900 -380.26872 -380.26872 -0.86698451 -0.80791293 -2.6031139 0.81007328 -380.26872 0 1406000 -380.26872 -380.26872 -0.19765118 0.51181666 -1.4044837 0.29971346 -380.26872 0 1406100 -380.26872 -380.26872 -0.011978992 0.11166969 -0.05816606 -0.0894406 -380.26872 0 1406200 -380.26872 -380.26872 -0.0022482525 -0.010202727 0.010179201 -0.0067212308 -380.26872 0 1406300 -380.26872 -380.26872 -3.666493e-05 -3.4973995e-05 -0.00050919811 0.00043417732 -380.26872 0 1406400 -380.26872 -380.26872 -3.6420895e-07 -2.8384975e-06 -5.5052646e-07 2.2963971e-06 -380.26872 0 1406500 -380.26872 -380.26872 1.2646282e-09 3.1024827e-09 -2.101985e-09 2.793387e-09 -380.26872 0 1406528 -380.26872 -380.26872 -2.6994144e-11 1.9097985e-09 -8.3494905e-09 6.3587096e-09 -380.26872 0 Loop time of 2.32366 on 1 procs for 828 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 = -380.268457257 -380.26871916 -380.26871916 Force two-norm initial, final = 0.271303 1.10412e-11 Force max component initial, final = 0.221668 7.29392e-12 Final line search alpha, max atom move = 1 7.29392e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0439 | 2.0439 | 2.0439 | 0.0 | 87.96 Neigh | 0.039416 | 0.039416 | 0.039416 | 0.0 | 1.70 Comm | 0.067142 | 0.067142 | 0.067142 | 0.0 | 2.89 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 0.04 Other | | 0.172 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1406528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406528 -380.17819 -380.17819 4.2473075 -244.53831 -33.756996 291.03722 -380.17819 0 1406600 -380.17858 -380.17858 5.8867033 -9.2858097 5.043477 21.902443 -380.17858 0 1406700 -380.17858 -380.17858 -0.40986382 0.68930607 0.024510992 -1.9434085 -380.17858 0 1406800 -380.17858 -380.17858 -0.6263206 -0.47753257 0.51050569 -1.9119349 -380.17858 0 1406900 -380.17858 -380.17858 -0.004963547 -0.18050841 0.34022564 -0.17460788 -380.17858 0 1407000 -380.17858 -380.17858 -0.010221673 -0.016870457 -0.0062793792 -0.0075151827 -380.17858 0 1407062 -380.17858 -380.17858 -0.0072302402 0.0010508059 -0.019967234 -0.0027742921 -380.17858 0 Loop time of 2.06116 on 1 procs for 534 steps with 116 atoms 48.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.178193677 -380.178582049 -380.178582049 Force two-norm initial, final = 0.339369 1.82052e-05 Force max component initial, final = 0.254238 1.74423e-05 Final line search alpha, max atom move = 1 1.74423e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7123 | 1.7123 | 1.7123 | 0.0 | 83.07 Neigh | 0.11469 | 0.11469 | 0.11469 | 0.0 | 5.56 Comm | 0.056192 | 0.056192 | 0.056192 | 0.0 | 2.73 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.03 Other | | 0.1772 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407062 -380.07281 -380.07281 3.737504 -346.60831 -3.2665135 361.08734 -380.07281 0 1407100 -380.07351 -380.07351 -23.726669 -14.908884 -34.605197 -21.665926 -380.07351 0 1407200 -380.07353 -380.07353 -2.2716065 0.90995328 1.3119812 -9.0367538 -380.07353 0 1407300 -380.07353 -380.07353 1.8715551 -0.41664842 3.8786634 2.1526504 -380.07353 0 1407400 -380.07353 -380.07353 -2.2834666 -2.7409197 -3.4605406 -0.64893964 -380.07353 0 1407500 -380.07353 -380.07353 0.04792706 0.072983035 0.045243663 0.025554482 -380.07353 0 1407600 -380.07353 -380.07353 0.0093998642 0.012009938 0.0058910616 0.010298593 -380.07353 0 1407700 -380.07353 -380.07353 0.00054471586 0.0019799276 -0.00020705673 -0.00013872333 -380.07353 0 1407764 -380.07353 -380.07353 2.9173745e-05 -9.2014938e-05 9.8012174e-05 8.1523999e-05 -380.07353 0 Loop time of 1.98465 on 1 procs for 702 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 = -380.072806711 -380.073534585 -380.073534585 Force two-norm initial, final = 0.446559 1.51666e-07 Force max component initial, final = 0.315437 8.56166e-08 Final line search alpha, max atom move = 1 8.56166e-08 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7661 | 1.7661 | 1.7661 | 0.0 | 88.99 Neigh | 0.089961 | 0.089961 | 0.089961 | 0.0 | 4.53 Comm | 0.03151 | 0.03151 | 0.03151 | 0.0 | 1.59 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.04 Other | | 0.09608 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 Neighbor list builds = 39 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 : 1407764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407764 -379.95507 -379.95507 0.9250154 -445.07744 11.636682 436.21581 -379.95507 0 1407800 -379.95629 -379.95629 14.662951 44.659612 -20.365636 19.694876 -379.95629 0 1407900 -379.95633 -379.95633 -1.7009049 -1.6123503 -1.8213045 -1.6690599 -379.95633 0 1408000 -379.95633 -379.95633 -0.05848246 -0.053208184 -0.12694621 0.0047070148 -379.95633 0 1408100 -379.95633 -379.95633 0.073409516 0.037303239 0.11029825 0.072627061 -379.95633 0 1408200 -379.95633 -379.95633 0.0015804188 0.0058236471 0.0021699785 -0.0032523692 -379.95633 0 1408300 -379.95633 -379.95633 4.8926949e-07 2.617528e-06 2.9603441e-07 -1.4457539e-06 -379.95633 0 1408342 -379.95633 -379.95633 1.5508343e-06 -5.2099124e-06 6.5908864e-06 3.2715289e-06 -379.95633 0 Loop time of 2.10661 on 1 procs for 578 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 = -379.955071683 -379.956332116 -379.956332116 Force two-norm initial, final = 0.55785 8.04746e-09 Force max component initial, final = 0.388818 5.75736e-09 Final line search alpha, max atom move = 1 5.75736e-09 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9066 | 1.9066 | 1.9066 | 0.0 | 90.50 Neigh | 0.043284 | 0.043284 | 0.043284 | 0.0 | 2.05 Comm | 0.042581 | 0.042581 | 0.042581 | 0.0 | 2.02 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.03 Other | | 0.1133 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 1408342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408342 -379.83105 -379.83105 44.62972 -412.33954 50.858649 495.37005 -379.83105 0 1408400 -379.83286 -379.83286 -5.9713787 -3.6542207 -11.850691 -2.4092241 -379.83286 0 1408500 -379.83288 -379.83288 -0.72119136 -0.67396053 -1.099374 -0.39023956 -379.83288 0 1408600 -379.83288 -379.83288 0.07312962 0.12111576 0.50434109 -0.40606799 -379.83288 0 1408700 -379.83288 -379.83288 0.020518744 0.018694051 0.024895168 0.017967012 -379.83288 0 1408800 -379.83288 -379.83288 0.0028360593 0.0018145198 0.004522924 0.0021707342 -379.83288 0 1408900 -379.83288 -379.83288 9.1230554e-07 -1.2162176e-06 -1.1363899e-06 5.0895241e-06 -379.83288 0 1409000 -379.83288 -379.83288 5.1291183e-06 5.9946093e-06 4.958941e-06 4.4338045e-06 -379.83288 0 1409100 -379.83288 -379.83288 -1.2102242e-10 1.0084676e-09 1.3760232e-10 -1.5091372e-09 -379.83288 0 1409191 -379.83288 -379.83288 2.1376184e-09 1.830014e-09 3.3670781e-09 1.2157631e-09 -379.83288 0 Loop time of 3.48119 on 1 procs for 849 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 = -379.831054763 -379.832877975 -379.832877975 Force two-norm initial, final = 0.58347 4.37397e-12 Force max component initial, final = 0.432769 2.94148e-12 Final line search alpha, max atom move = 1 2.94148e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1052 | 3.1052 | 3.1052 | 0.0 | 89.20 Neigh | 0.048541 | 0.048541 | 0.048541 | 0.0 | 1.39 Comm | 0.047017 | 0.047017 | 0.047017 | 0.0 | 1.35 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.01 Modify | 0.0011039 | 0.0011039 | 0.0011039 | 0.0 | 0.03 Other | | 0.2791 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 1409191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409191 -379.71011 -379.71011 119.87063 -276.94173 99.800115 536.7535 -379.71011 0 1409200 -379.712 -379.712 324.34156 321.77964 399.3463 251.89873 -379.712 0 1409300 -379.71238 -379.71238 0.49770288 10.38067 -2.4456658 -6.4418951 -379.71238 0 1409400 -379.71239 -379.71239 -0.27554354 -0.32636678 -0.013787336 -0.48647649 -379.71239 0 1409500 -379.71239 -379.71239 -0.0073828661 -0.010503147 -0.027006494 0.015361043 -379.71239 0 1409600 -379.71239 -379.71239 -0.00015235245 -0.00030680995 5.2964106e-05 -0.00020321151 -379.71239 0 1409700 -379.71239 -379.71239 -1.4529251e-07 -4.7183886e-07 -8.1105496e-07 8.470163e-07 -379.71239 0 1409800 -379.71239 -379.71239 -3.0148906e-09 -1.5676144e-09 -6.2110704e-09 -1.265987e-09 -379.71239 0 1409900 -379.71239 -379.71239 -1.9122756e-08 -1.7887422e-08 -2.1487613e-08 -1.7993234e-08 -379.71239 0 1409930 -379.71239 -379.71239 -9.3849254e-10 -1.4436946e-10 -3.0781805e-10 -2.3632901e-09 -379.71239 0 Loop time of 2.14042 on 1 procs for 739 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 = -379.710107475 -379.712387195 -379.712387195 Force two-norm initial, final = 0.558551 3.10316e-12 Force max component initial, final = 0.468965 2.06463e-12 Final line search alpha, max atom move = 1 2.06463e-12 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7355 | 1.7355 | 1.7355 | 0.0 | 81.08 Neigh | 0.16682 | 0.16682 | 0.16682 | 0.0 | 7.79 Comm | 0.049157 | 0.049157 | 0.049157 | 0.0 | 2.30 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.04 Other | | 0.1879 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409930 -379.60221 -379.60221 181.27592 -138.72539 132.40735 550.14579 -379.60221 0 1410000 -379.6046 -379.6046 -25.240597 -9.1637448 -40.205459 -26.352586 -379.6046 0 1410100 -379.60462 -379.60462 2.731356 2.6553881 2.5054735 3.0332063 -379.60462 0 1410200 -379.60463 -379.60463 -1.8300432 -2.6529838 -1.9661467 -0.87099893 -379.60463 0 1410300 -379.60463 -379.60463 0.097030716 0.41404446 -0.22707856 0.10412626 -379.60463 0 1410400 -379.60463 -379.60463 0.018414736 0.02702447 0.003614583 0.024605155 -379.60463 0 1410500 -379.60463 -379.60463 0.00050557588 0.002576908 0.0014688204 -0.0025290008 -379.60463 0 1410600 -379.60463 -379.60463 5.4355226e-05 5.6446668e-05 6.8730528e-05 3.7888483e-05 -379.60463 0 1410700 -379.60463 -379.60463 2.4057207e-08 1.3953135e-08 3.189249e-08 2.6325995e-08 -379.60463 0 1410800 -379.60463 -379.60463 -1.0334897e-08 -8.5050909e-09 -1.0970688e-08 -1.1528911e-08 -379.60463 0 1410814 -379.60463 -379.60463 -8.1209757e-10 -9.092052e-10 9.5674481e-12 -1.5366549e-09 -379.60463 0 Loop time of 1.90076 on 1 procs for 884 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 = -379.602205685 -379.604625399 -379.604625399 Force two-norm initial, final = 0.533371 4.64237e-12 Force max component initial, final = 0.480751 1.34279e-12 Final line search alpha, max atom move = 1 1.34279e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6496 | 1.6496 | 1.6496 | 0.0 | 86.79 Neigh | 0.083455 | 0.083455 | 0.083455 | 0.0 | 4.39 Comm | 0.06176 | 0.06176 | 0.06176 | 0.0 | 3.25 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.05 Other | | 0.1048 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 Neighbor list builds = 83 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410814 -379.51473 -379.51473 170.71342 -127.59218 130.78763 508.94479 -379.51473 0 1410900 -379.51667 -379.51667 4.9796977 3.8718865 5.2165463 5.8506603 -379.51667 0 1411000 -379.51669 -379.51669 1.7802805 1.3098374 1.525211 2.505793 -379.51669 0 1411100 -379.51669 -379.51669 1.3886886 0.85707294 0.98609228 2.3229005 -379.51669 0 1411200 -379.51669 -379.51669 -0.075577486 -0.062550251 -0.093609579 -0.070572628 -379.51669 0 1411281 -379.51669 -379.51669 -0.00022091176 -0.00062232356 0.0024261478 -0.0024665595 -379.51669 0 Loop time of 1.01964 on 1 procs for 467 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 = -379.514730958 -379.51668878 -379.51668878 Force two-norm initial, final = 0.491264 5.20191e-06 Force max component initial, final = 0.444862 2.15594e-06 Final line search alpha, max atom move = 1 2.15594e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8337 | 0.8337 | 0.8337 | 0.0 | 81.76 Neigh | 0.071149 | 0.071149 | 0.071149 | 0.0 | 6.98 Comm | 0.03684 | 0.03684 | 0.03684 | 0.0 | 3.61 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.05 Other | | 0.07733 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1411281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411281 -379.44931 -379.44931 69.694411 -293.49081 102.87487 399.69917 -379.44931 0 1411300 -379.4502 -379.4502 -82.199656 -103.40039 -43.219135 -99.979442 -379.4502 0 1411400 -379.45036 -379.45036 -3.9169469 -3.051955 -3.236379 -5.4625065 -379.45036 0 1411500 -379.45036 -379.45036 -0.0036167438 -0.021105292 0.028202397 -0.017947336 -379.45036 0 1411600 -379.45036 -379.45036 -0.0019987101 -0.002174316 -0.0060678797 0.0022460654 -379.45036 0 1411700 -379.45036 -379.45036 1.2538207e-06 -1.0362765e-05 -4.3332308e-05 5.7456535e-05 -379.45036 0 1411800 -379.45036 -379.45036 5.8576801e-09 -1.1867008e-08 -1.9133675e-09 3.1353416e-08 -379.45036 0 1411837 -379.45036 -379.45036 2.3349895e-09 -1.198645e-10 3.7249198e-09 3.3999132e-09 -379.45036 0 Loop time of 1.27408 on 1 procs for 556 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 = -379.449306969 -379.450357916 -379.450357916 Force two-norm initial, final = 0.451404 9.52702e-12 Force max component initial, final = 0.349464 3.25699e-12 Final line search alpha, max atom move = 1 3.25699e-12 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1112 | 1.1112 | 1.1112 | 0.0 | 87.22 Neigh | 0.046525 | 0.046525 | 0.046525 | 0.0 | 3.65 Comm | 0.024434 | 0.024434 | 0.024434 | 0.0 | 1.92 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.05 Other | | 0.0912 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 1411837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411837 -379.40531 -379.40531 32.11042 -294.37574 74.076805 316.6302 -379.40531 0 1411900 -379.40582 -379.40582 -4.5006949 -7.4686672 -4.0630801 -1.9703373 -379.40582 0 1412000 -379.40584 -379.40584 -1.0633214 -1.8755899 -0.18744848 -1.1269257 -379.40584 0 1412100 -379.40584 -379.40584 0.14869258 0.54646921 0.19384003 -0.29423149 -379.40584 0 1412181 -379.40584 -379.40584 0.011311149 0.093648264 0.075548454 -0.13526327 -379.40584 0 Loop time of 0.64103 on 1 procs for 344 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 = -379.405309925 -379.405838072 -379.405838072 Force two-norm initial, final = 0.387149 0.000164788 Force max component initial, final = 0.276883 0.000118271 Final line search alpha, max atom move = 1 0.000118271 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54956 | 0.54956 | 0.54956 | 0.0 | 85.73 Neigh | 0.034852 | 0.034852 | 0.034852 | 0.0 | 5.44 Comm | 0.015289 | 0.015289 | 0.015289 | 0.0 | 2.39 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.06 Other | | 0.04086 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 1412181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412181 -379.38535 -379.38535 63.217298 -110.63495 44.447805 255.83904 -379.38535 0 1412200 -379.38554 -379.38554 12.791337 10.939265 15.097163 12.337583 -379.38554 0 1412300 -379.38561 -379.38561 -0.75839906 -0.59976116 -5.0030391 3.3276031 -379.38561 0 1412400 -379.38561 -379.38561 -0.030179246 -0.044388049 -0.041301185 -0.004848505 -379.38561 0 1412500 -379.38561 -379.38561 -0.015951129 -0.010567038 -0.025455591 -0.011830758 -379.38561 0 1412600 -379.38561 -379.38561 -4.5691784e-05 -6.7135917e-06 -1.8433345e-05 -0.00011192841 -379.38561 0 1412700 -379.38561 -379.38561 -1.0454832e-07 -2.279379e-08 1.6076079e-10 -2.9101193e-07 -379.38561 0 1412800 -379.38561 -379.38561 -2.5500877e-09 1.1441536e-08 -5.9590894e-09 -1.313271e-08 -379.38561 0 1412812 -379.38561 -379.38561 2.5379157e-09 3.2274537e-09 3.2866613e-09 1.0996321e-09 -379.38561 0 Loop time of 1.72287 on 1 procs for 631 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 = -379.385352061 -379.385608461 -379.385608461 Force two-norm initial, final = 0.248805 4.42364e-12 Force max component initial, final = 0.22375 2.8747e-12 Final line search alpha, max atom move = 1 2.8747e-12 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4904 | 1.4904 | 1.4904 | 0.0 | 86.50 Neigh | 0.023592 | 0.023592 | 0.023592 | 0.0 | 1.37 Comm | 0.054788 | 0.054788 | 0.054788 | 0.0 | 3.18 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.04 Other | | 0.1533 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412812 -379.39129 -379.39129 95.795784 109.27716 10.912484 167.19771 -379.39129 0 1412900 -379.39137 -379.39137 3.0811378 1.1573987 7.3339718 0.75204287 -379.39137 0 1413000 -379.39137 -379.39137 1.1749874 0.36395672 0.25310346 2.907902 -379.39137 0 1413100 -379.39137 -379.39137 0.47990236 -0.5085165 0.1266275 1.8215961 -379.39137 0 1413200 -379.39137 -379.39137 -0.099813442 -0.47458177 0.28094378 -0.10580234 -379.39137 0 1413300 -379.39137 -379.39137 0.00042143599 0.028661552 -0.027909974 0.00051273069 -379.39137 0 1413400 -379.39137 -379.39137 -0.0022382275 -0.001065085 0.0011951739 -0.0068447714 -379.39137 0 1413500 -379.39137 -379.39137 -0.0019655454 -0.0011169322 -0.00085531972 -0.0039243844 -379.39137 0 1413600 -379.39137 -379.39137 1.8416789e-06 -2.4344442e-06 6.8385496e-06 1.1209312e-06 -379.39137 0 1413700 -379.39137 -379.39137 -2.2377128e-08 -2.9188485e-08 -2.540223e-08 -1.2540668e-08 -379.39137 0 1413791 -379.39137 -379.39137 5.0485859e-09 3.6419768e-09 3.6676244e-09 7.8361563e-09 -379.39137 0 Loop time of 3.83726 on 1 procs for 979 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 = -379.391288757 -379.391369857 -379.391369857 Force two-norm initial, final = 0.175784 1.16247e-11 Force max component initial, final = 0.146244 6.85418e-12 Final line search alpha, max atom move = 1 6.85418e-12 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4562 | 3.4562 | 3.4562 | 0.0 | 90.07 Neigh | 0.04924 | 0.04924 | 0.04924 | 0.0 | 1.28 Comm | 0.10278 | 0.10278 | 0.10278 | 0.0 | 2.68 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0012109 | 0.0012109 | 0.0012109 | 0.0 | 0.03 Other | | 0.2276 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 1413791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413791 -379.42225 -379.42225 83.771855 264.54534 -28.647204 15.417424 -379.42225 0 1413800 -379.42232 -379.42232 -39.035429 -31.348348 -40.941733 -44.816205 -379.42232 0 1413900 -379.42234 -379.42234 1.6259975 -1.3596214 0.41671333 5.8209007 -379.42234 0 1414000 -379.42235 -379.42235 -0.4486527 -0.72113994 -0.62938412 0.0045659459 -379.42235 0 1414100 -379.42235 -379.42235 0.042289224 0.16732301 0.043268987 -0.083724326 -379.42235 0 1414200 -379.42235 -379.42235 -0.0058055116 0.14049332 -0.0034238982 -0.15448596 -379.42235 0 1414300 -379.42235 -379.42235 0.0015384646 0.0017394181 0.0016644714 0.0012115043 -379.42235 0 1414400 -379.42235 -379.42235 1.8578981e-06 -1.160541e-05 -1.2456032e-05 2.9635137e-05 -379.42235 0 1414500 -379.42235 -379.42235 2.3736679e-07 -4.8902814e-06 5.9755033e-06 -3.7312158e-07 -379.42235 0 1414600 -379.42235 -379.42235 -4.6000821e-09 1.9034802e-09 -1.5443156e-08 -2.6057067e-10 -379.42235 0 1414667 -379.42235 -379.42235 -5.8597412e-09 -4.6474397e-09 -2.2270858e-09 -1.0704698e-08 -379.42235 0 Loop time of 2.75901 on 1 procs for 876 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.422246248 -379.422347094 -379.422347094 Force two-norm initial, final = 0.23516 1.16256e-11 Force max component initial, final = 0.231415 9.36468e-12 Final line search alpha, max atom move = 1 9.36468e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4877 | 2.4877 | 2.4877 | 0.0 | 90.17 Neigh | 0.028817 | 0.028817 | 0.028817 | 0.0 | 1.04 Comm | 0.06641 | 0.06641 | 0.06641 | 0.0 | 2.41 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.00106 | 0.00106 | 0.00106 | 0.0 | 0.04 Other | | 0.1748 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 1414667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414667 -379.47616 -379.47616 -12.35254 255.10742 -76.068495 -216.09655 -379.47616 0 1414700 -379.47678 -379.47678 -16.911782 14.143425 -38.13988 -26.738889 -379.47678 0 1414800 -379.47684 -379.47684 0.40566061 -2.3988096 2.0822535 1.5335379 -379.47684 0 1414900 -379.47685 -379.47685 3.3964608 1.919614 0.95334547 7.316423 -379.47685 0 1415000 -379.47685 -379.47685 -1.284144 -2.6255488 -1.3869792 0.16009603 -379.47685 0 1415100 -379.47685 -379.47685 -0.0017821588 -0.0530111 0.021618078 0.026046546 -379.47685 0 1415200 -379.47685 -379.47685 0.00014002866 0.00010962751 0.00030081823 9.6402247e-06 -379.47685 0 1415226 -379.47685 -379.47685 0.00071790471 0.0010330404 0.0008192416 0.00030143211 -379.47685 0 Loop time of 1.66335 on 1 procs for 559 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 = -379.476161981 -379.476849263 -379.476849263 Force two-norm initial, final = 0.308443 1.2026e-06 Force max component initial, final = 0.223164 9.03436e-07 Final line search alpha, max atom move = 1 9.03436e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4482 | 1.4482 | 1.4482 | 0.0 | 87.06 Neigh | 0.071872 | 0.071872 | 0.071872 | 0.0 | 4.32 Comm | 0.033254 | 0.033254 | 0.033254 | 0.0 | 2.00 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.04 Other | | 0.1092 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 1415226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415226 -379.5539 -379.5539 -187.69981 51.867906 -118.12627 -496.84106 -379.5539 0 1415300 -379.55616 -379.55616 2.7510273 2.8166164 12.866483 -7.4300174 -379.55616 0 1415400 -379.55619 -379.55619 -0.26537303 -0.578376 -0.15098035 -0.066762735 -379.55619 0 1415500 -379.55619 -379.55619 -0.24703156 -0.48194074 -0.426087 0.16693305 -379.55619 0 1415600 -379.55619 -379.55619 0.00054134242 0.0035264912 0.0029165384 -0.0048190024 -379.55619 0 1415700 -379.55619 -379.55619 1.0421702e-06 -3.994171e-06 4.0526147e-06 3.0680671e-06 -379.55619 0 1415800 -379.55619 -379.55619 3.728656e-07 3.8165112e-07 1.7950079e-07 5.574449e-07 -379.55619 0 1415900 -379.55619 -379.55619 -6.5827412e-09 -5.698833e-09 -1.3925384e-08 -1.240063e-10 -379.55619 0 1415922 -379.55619 -379.55619 -1.9639929e-09 -3.7105168e-09 -1.8630531e-09 -3.1840882e-10 -379.55619 0 Loop time of 2.3166 on 1 procs for 696 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 = -379.553904259 -379.556189591 -379.556189591 Force two-norm initial, final = 0.467049 4.36407e-12 Force max component initial, final = 0.434573 3.2442e-12 Final line search alpha, max atom move = 1 3.2442e-12 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9341 | 1.9341 | 1.9341 | 0.0 | 83.49 Neigh | 0.094389 | 0.094389 | 0.094389 | 0.0 | 4.07 Comm | 0.076829 | 0.076829 | 0.076829 | 0.0 | 3.32 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.04 Other | | 0.2103 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 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 : 1415922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415922 -379.65825 -379.65825 -256.1955 14.106423 -121.47382 -661.21912 -379.65825 0 1416000 -379.66169 -379.66169 5.5346833 -8.6874368 8.034091 17.257396 -379.66169 0 1416100 -379.66174 -379.66174 0.84162712 1.5375377 0.9577252 0.029618457 -379.66174 0 1416200 -379.66174 -379.66174 0.20121585 0.43275045 0.3344095 -0.16351241 -379.66174 0 1416300 -379.66174 -379.66174 -0.016583314 -0.0053341105 0.080614242 -0.12503007 -379.66174 0 1416400 -379.66174 -379.66174 -0.0026964009 -0.0019745696 -0.0024947413 -0.0036198918 -379.66174 0 1416500 -379.66174 -379.66174 -9.5920501e-07 -1.9631595e-06 -2.6505002e-06 1.7360446e-06 -379.66174 0 1416534 -379.66174 -379.66174 -1.055197e-07 7.5643451e-07 3.7241984e-07 -1.4454135e-06 -379.66174 0 Loop time of 2.16379 on 1 procs for 612 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 = -379.658247217 -379.661740824 -379.661740824 Force two-norm initial, final = 0.610632 1.5126e-09 Force max component initial, final = 0.578147 1.26385e-09 Final line search alpha, max atom move = 1 1.26385e-09 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8565 | 1.8565 | 1.8565 | 0.0 | 85.80 Neigh | 0.10927 | 0.10927 | 0.10927 | 0.0 | 5.05 Comm | 0.046352 | 0.046352 | 0.046352 | 0.0 | 2.14 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00075221 | 0.00075221 | 0.00075221 | 0.0 | 0.03 Other | | 0.1508 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 1416534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416534 -379.78444 -379.78444 -190.96643 187.30769 -91.017648 -669.18932 -379.78444 0 1416600 -379.78763 -379.78763 -21.687779 -30.403844 -22.401075 -12.258418 -379.78763 0 1416700 -379.7877 -379.7877 -18.553267 -19.719678 -32.696328 -3.2437947 -379.7877 0 1416800 -379.78774 -379.78774 -0.77111888 -0.58900848 -1.6798708 -0.044477374 -379.78774 0 1416900 -379.78774 -379.78774 -0.42814123 -0.40908273 -0.37920805 -0.49613292 -379.78774 0 1417000 -379.78774 -379.78774 0.075748273 0.05154177 0.11338319 0.062319856 -379.78774 0 1417100 -379.78774 -379.78774 0.037165836 0.01326702 0.049305032 0.048925455 -379.78774 0 1417200 -379.78774 -379.78774 0.015211534 0.037594681 0.0047395721 0.0033003487 -379.78774 0 1417266 -379.78774 -379.78774 0.00052601083 5.9931749e-05 0.0010674656 0.00045063509 -379.78774 0 Loop time of 2.25409 on 1 procs for 732 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.784437924 -379.787738289 -379.787738289 Force two-norm initial, final = 0.635963 1.88228e-06 Force max component initial, final = 0.584875 9.32763e-07 Final line search alpha, max atom move = 1 9.32763e-07 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8402 | 1.8402 | 1.8402 | 0.0 | 81.64 Neigh | 0.21505 | 0.21505 | 0.21505 | 0.0 | 9.54 Comm | 0.0694 | 0.0694 | 0.0694 | 0.0 | 3.08 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.04 Other | | 0.1284 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 Neighbor list builds = 158 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417266 -379.92046 -379.92046 -72.815359 399.4782 -40.902949 -577.02132 -379.92046 0 1417300 -379.92272 -379.92272 7.7012014 6.1078984 8.908259 8.0874468 -379.92272 0 1417400 -379.92282 -379.92282 2.3776331 6.9328804 6.5548283 -6.3548095 -379.92282 0 1417500 -379.92283 -379.92283 1.0894974 1.7965892 -1.0495201 2.521423 -379.92283 0 1417600 -379.92283 -379.92283 0.69940878 0.80408517 0.086017683 1.2081235 -379.92283 0 1417700 -379.92283 -379.92283 0.063605457 0.050317628 0.072594175 0.067904567 -379.92283 0 1417800 -379.92283 -379.92283 0.00020740351 -0.00064822662 -0.0025696543 0.0038400914 -379.92283 0 1417900 -379.92283 -379.92283 -8.9567778e-05 -0.00010972135 -8.6751414e-05 -7.2230567e-05 -379.92283 0 1418000 -379.92283 -379.92283 1.4633187e-07 1.030925e-06 5.9764245e-07 -1.1895719e-06 -379.92283 0 1418070 -379.92283 -379.92283 -3.2213631e-08 -1.5306043e-07 -9.9812624e-09 6.6400798e-08 -379.92283 0 Loop time of 2.65363 on 1 procs for 804 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 = -379.920458612 -379.922834525 -379.922834525 Force two-norm initial, final = 0.633378 1.48097e-10 Force max component initial, final = 0.504168 1.33673e-10 Final line search alpha, max atom move = 1 1.33673e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2876 | 2.2876 | 2.2876 | 0.0 | 86.21 Neigh | 0.15935 | 0.15935 | 0.15935 | 0.0 | 6.01 Comm | 0.069539 | 0.069539 | 0.069539 | 0.0 | 2.62 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.04 Other | | 0.1359 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 Neighbor list builds = 166 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418070 -380.05344 -380.05344 18.249106 502.55885 5.024447 -452.83598 -380.05344 0 1418100 -380.05477 -380.05477 17.837304 51.158196 57.282009 -54.928294 -380.05477 0 1418200 -380.05488 -380.05488 4.0037094 -0.17007433 6.1111423 6.0700603 -380.05488 0 1418300 -380.05488 -380.05488 0.13622271 0.66304272 0.17659504 -0.43096963 -380.05488 0 1418400 -380.05488 -380.05488 0.020165891 0.1236071 0.082711536 -0.14582096 -380.05488 0 1418500 -380.05488 -380.05488 -0.00043822723 -0.00021993334 -0.00053315155 -0.00056159678 -380.05488 0 1418600 -380.05488 -380.05488 -9.9305152e-06 -5.7912856e-05 4.0978498e-05 -1.2857187e-05 -380.05488 0 1418700 -380.05488 -380.05488 -4.3354336e-08 4.3475979e-07 -3.5503401e-07 -2.0978879e-07 -380.05488 0 1418721 -380.05488 -380.05488 -4.8736893e-10 3.559053e-09 -5.1122591e-09 9.1099362e-11 -380.05488 0 Loop time of 1.8289 on 1 procs for 651 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 = -380.053437949 -380.054883514 -380.054883514 Force two-norm initial, final = 0.604214 6.40744e-11 Force max component initial, final = 0.439041 1.53349e-11 Final line search alpha, max atom move = 1 1.53349e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5749 | 1.5749 | 1.5749 | 0.0 | 86.11 Neigh | 0.11373 | 0.11373 | 0.11373 | 0.0 | 6.22 Comm | 0.029238 | 0.029238 | 0.029238 | 0.0 | 1.60 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.04 Other | | 0.1101 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1418721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418721 -380.17449 -380.17449 36.568041 432.30649 26.532013 -349.13438 -380.17449 0 1418800 -380.17527 -380.17527 -8.8504546 -31.959764 -3.623173 9.0315727 -380.17527 0 1418900 -380.17527 -380.17527 0.11320254 0.94714628 -0.5606003 -0.046938372 -380.17527 0 1419000 -380.17527 -380.17527 0.010032765 -0.010400242 0.016885769 0.023612768 -380.17527 0 1419100 -380.17527 -380.17527 -0.00010139258 -0.00010163908 -9.3515236e-05 -0.00010902342 -380.17527 0 1419200 -380.17527 -380.17527 1.594808e-06 3.0688589e-06 2.2474737e-07 1.4908176e-06 -380.17527 0 1419236 -380.17527 -380.17527 5.2492673e-09 -7.1504864e-09 1.2086638e-08 1.0811651e-08 -380.17527 0 Loop time of 1.25746 on 1 procs for 515 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 = -380.174493626 -380.17526841 -380.17526841 Force two-norm initial, final = 0.494745 1.84288e-11 Force max component initial, final = 0.377653 1.05595e-11 Final line search alpha, max atom move = 1 1.05595e-11 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1127 | 1.1127 | 1.1127 | 0.0 | 88.48 Neigh | 0.029722 | 0.029722 | 0.029722 | 0.0 | 2.36 Comm | 0.043098 | 0.043098 | 0.043098 | 0.0 | 3.43 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.05 Other | | 0.07128 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 Neighbor list builds = 45 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419236 -380.27929 -380.27929 19.817767 316.33057 60.696764 -317.57403 -380.27929 0 1419300 -380.27975 -380.27975 5.9682062 -0.84337171 4.5222193 14.225771 -380.27975 0 1419400 -380.27976 -380.27976 -2.6560753 -0.661432 -1.6062312 -5.7005627 -380.27976 0 1419500 -380.27976 -380.27976 1.2436481 0.76528572 1.1428732 1.8227854 -380.27976 0 1419600 -380.27976 -380.27976 -0.012706256 -0.048963531 -0.042240584 0.053085348 -380.27976 0 1419700 -380.27976 -380.27976 -0.01528341 -0.016457088 -0.010653323 -0.018739817 -380.27976 0 1419800 -380.27976 -380.27976 -5.6059932e-05 0.00026330455 -0.00032310954 -0.00010837481 -380.27976 0 1419900 -380.27976 -380.27976 -7.4939866e-06 -3.2060969e-06 -1.1345923e-05 -7.9299398e-06 -380.27976 0 1420000 -380.27976 -380.27976 -7.4304176e-08 -1.4264681e-07 2.0099187e-07 -2.8125759e-07 -380.27976 0 1420100 -380.27976 -380.27976 -1.5683593e-09 -1.5383587e-09 1.3775509e-09 -4.5442702e-09 -380.27976 0 1420161 -380.27976 -380.27976 -1.4831909e-09 -1.5002761e-09 -1.4860371e-09 -1.4632595e-09 -380.27976 0 Loop time of 2.43051 on 1 procs for 925 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 = -380.279285565 -380.279761488 -380.279761488 Force two-norm initial, final = 0.400642 3.04026e-12 Force max component initial, final = 0.277424 1.31029e-12 Final line search alpha, max atom move = 1 1.31029e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1104 | 2.1104 | 2.1104 | 0.0 | 86.83 Neigh | 0.069224 | 0.069224 | 0.069224 | 0.0 | 2.85 Comm | 0.082417 | 0.082417 | 0.082417 | 0.0 | 3.39 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.01 Modify | 0.0010586 | 0.0010586 | 0.0010586 | 0.0 | 0.04 Other | | 0.1672 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1420161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420161 -380.36616 -380.36616 -9.3543812 198.94051 115.82898 -342.83264 -380.36616 0 1420200 -380.36656 -380.36656 -1.8601373 -6.9155961 -19.704349 21.039533 -380.36656 0 1420300 -380.3666 -380.3666 0.26288122 0.71630866 -0.60606672 0.67840173 -380.3666 0 1420400 -380.3666 -380.3666 0.042963229 0.067698166 0.033074865 0.028116657 -380.3666 0 1420500 -380.3666 -380.3666 -0.0063233388 -0.029092821 -0.00084711106 0.010969916 -380.3666 0 1420507 -380.3666 -380.3666 -0.0040862678 0.0010277321 0.0077328341 -0.02101937 -380.3666 0 Loop time of 1.21194 on 1 procs for 346 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.366163431 -380.366601089 -380.366601089 Force two-norm initial, final = 0.365032 1.96152e-05 Force max component initial, final = 0.299486 1.83652e-05 Final line search alpha, max atom move = 1 1.83652e-05 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0705 | 1.0705 | 1.0705 | 0.0 | 88.33 Neigh | 0.039009 | 0.039009 | 0.039009 | 0.0 | 3.22 Comm | 0.043138 | 0.043138 | 0.043138 | 0.0 | 3.56 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.04 Other | | 0.05873 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 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 : 1420507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420507 -380.43435 -380.43435 -30.526703 70.602766 179.43234 -341.61522 -380.43435 0 1420600 -380.43478 -380.43478 -6.2596797 -2.9713714 -8.5830896 -7.2245782 -380.43478 0 1420700 -380.43478 -380.43478 0.097737731 0.053648771 0.13131687 0.10824756 -380.43478 0 1420763 -380.43478 -380.43478 -0.012530597 0.027818048 -0.035856737 -0.029553101 -380.43478 0 Loop time of 0.725533 on 1 procs for 256 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 = -380.434354949 -380.434778931 -380.434778931 Force two-norm initial, final = 0.346603 5.51503e-05 Force max component initial, final = 0.298413 3.13171e-05 Final line search alpha, max atom move = 1 3.13171e-05 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63988 | 0.63988 | 0.63988 | 0.0 | 88.19 Neigh | 0.022338 | 0.022338 | 0.022338 | 0.0 | 3.08 Comm | 0.028376 | 0.028376 | 0.028376 | 0.0 | 3.91 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.04 Other | | 0.03458 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35990 ave 35990 max 35990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35990 Ave neighs/atom = 310.259 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 : 1420763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420763 -380.4825 -380.4825 -31.733168 -52.199365 242.92066 -285.9208 -380.4825 0 1420800 -380.48281 -380.48281 -2.931837 3.6915559 -17.398972 4.9119053 -380.48281 0 1420900 -380.48283 -380.48283 -2.2577084 -1.2392902 -2.2786467 -3.2551883 -380.48283 0 1421000 -380.48283 -380.48283 -1.0065955 -2.3636016 -1.0970556 0.4408708 -380.48283 0 1421100 -380.48283 -380.48283 -0.63637324 -0.70551331 -1.3463661 0.14275966 -380.48283 0 1421200 -380.48283 -380.48283 -0.15356023 -0.39399038 0.11161292 -0.17830322 -380.48283 0 1421300 -380.48283 -380.48283 -0.048633515 -0.11826812 0.0083931482 -0.036025576 -380.48283 0 1421400 -380.48283 -380.48283 -0.0013376186 -0.0018598457 -0.00079717038 -0.0013558396 -380.48283 0 1421500 -380.48283 -380.48283 -6.9127821e-05 -0.00012808823 -0.00013600087 5.6705639e-05 -380.48283 0 1421600 -380.48283 -380.48283 -4.7674673e-08 -4.6181041e-07 1.0793619e-07 2.108502e-07 -380.48283 0 1421620 -380.48283 -380.48283 -1.7701467e-08 -3.673077e-09 -2.4428536e-08 -2.5002788e-08 -380.48283 0 Loop time of 2.05674 on 1 procs for 857 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 = -380.482501369 -380.482827706 -380.482827706 Force two-norm initial, final = 0.334 3.3757e-11 Force max component initial, final = 0.249749 2.18428e-11 Final line search alpha, max atom move = 1 2.18428e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.78 | 1.78 | 1.78 | 0.0 | 86.54 Neigh | 0.035098 | 0.035098 | 0.035098 | 0.0 | 1.71 Comm | 0.063902 | 0.063902 | 0.063902 | 0.0 | 3.11 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.01 Modify | 0.0009799 | 0.0009799 | 0.0009799 | 0.0 | 0.05 Other | | 0.1765 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36022 ave 36022 max 36022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36022 Ave neighs/atom = 310.534 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 : 1421620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421620 -380.5089 -380.5089 -21.141716 -168.24838 293.33854 -188.51531 -380.5089 0 1421700 -380.50909 -380.50909 -7.1950943 -3.9080884 -8.3486975 -9.328497 -380.50909 0 1421800 -380.50909 -380.50909 0.19442579 0.19818234 0.20911305 0.17598197 -380.50909 0 1421900 -380.50909 -380.50909 0.031600227 0.045863489 0.0083375834 0.040599607 -380.50909 0 1421916 -380.50909 -380.50909 0.013621407 0.0091601169 0.014712082 0.016992023 -380.50909 0 Loop time of 0.703522 on 1 procs for 296 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 = -380.508903998 -380.509094252 -380.509094252 Force two-norm initial, final = 0.339912 2.8859e-05 Force max component initial, final = 0.256216 1.4843e-05 Final line search alpha, max atom move = 1 1.4843e-05 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61772 | 0.61772 | 0.61772 | 0.0 | 87.80 Neigh | 0.01856 | 0.01856 | 0.01856 | 0.0 | 2.64 Comm | 0.016746 | 0.016746 | 0.016746 | 0.0 | 2.38 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.01 Modify | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.05 Other | | 0.05009 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36006 ave 36006 max 36006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36006 Ave neighs/atom = 310.397 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 : 1421916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421916 -380.51209 -380.51209 -11.803313 -270.26707 312.29744 -77.440309 -380.51209 0 1422000 -380.51219 -380.51219 0.20331633 -0.40864219 -0.7119094 1.7305006 -380.51219 0 1422100 -380.51219 -380.51219 -1.3656326 -1.8516175 -0.98713549 -1.2581448 -380.51219 0 1422200 -380.51219 -380.51219 -0.34147189 -0.51862925 -0.33682476 -0.16896164 -380.51219 0 1422300 -380.51219 -380.51219 -0.3176469 -0.11978899 -1.2184694 0.38531768 -380.51219 0 1422400 -380.51219 -380.51219 -0.0025346317 0.0015638075 -0.0028244344 -0.0063432683 -380.51219 0 1422500 -380.51219 -380.51219 -0.0029518583 -0.0026349495 -0.0031232198 -0.0030974056 -380.51219 0 1422523 -380.51219 -380.51219 0.0052293138 0.0057692215 0.0064314348 0.0034872851 -380.51219 0 Loop time of 1.32367 on 1 procs for 607 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 = -380.512086152 -380.51219215 -380.51219215 Force two-norm initial, final = 0.367745 9.31291e-06 Force max component initial, final = 0.272768 5.61591e-06 Final line search alpha, max atom move = 1 5.61591e-06 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1344 | 1.1344 | 1.1344 | 0.0 | 85.70 Neigh | 0.028424 | 0.028424 | 0.028424 | 0.0 | 2.15 Comm | 0.025427 | 0.025427 | 0.025427 | 0.0 | 1.92 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.06 Other | | 0.1345 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36014 ave 36014 max 36014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36014 Ave neighs/atom = 310.466 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 : 1422523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422523 -380.49148 -380.49148 -23.470932 -360.31692 274.5018 15.402323 -380.49148 0 1422600 -380.49157 -380.49157 1.3712168 1.0260173 1.589165 1.4984683 -380.49157 0 1422700 -380.49157 -380.49157 -0.0013732295 0.0084980739 -0.044655006 0.032037243 -380.49157 0 1422800 -380.49157 -380.49157 0.0099825296 0.0085301542 0.014408024 0.0070094111 -380.49157 0 1422900 -380.49157 -380.49157 -0.001522039 0.0077025766 -0.01122953 -0.0010391635 -380.49157 0 1423000 -380.49157 -380.49157 -5.4300608e-06 1.4147748e-05 1.0899194e-05 -4.1337125e-05 -380.49157 0 1423052 -380.49157 -380.49157 4.9852977e-07 2.69066e-07 8.2298002e-07 4.0354328e-07 -380.49157 0 Loop time of 1.17193 on 1 procs for 529 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 = -380.491484478 -380.49157038 -380.49157038 Force two-norm initial, final = 0.396251 8.36996e-10 Force max component initial, final = 0.314704 7.1862e-10 Final line search alpha, max atom move = 1 7.1862e-10 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0798 | 1.0798 | 1.0798 | 0.0 | 92.14 Neigh | 0.0060751 | 0.0060751 | 0.0060751 | 0.0 | 0.52 Comm | 0.021093 | 0.021093 | 0.021093 | 0.0 | 1.80 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.05 Other | | 0.06431 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 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 : 1423052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423052 -380.44854 -380.44854 -42.563667 -426.46146 197.51907 101.25139 -380.44854 0 1423100 -380.44864 -380.44864 -0.58008751 -1.0454023 -1.3668971 0.67203694 -380.44864 0 1423200 -380.44864 -380.44864 -0.057397084 -0.047978717 -0.073060745 -0.051151789 -380.44864 0 1423300 -380.44864 -380.44864 -0.017975691 -0.0029049748 0.0099654949 -0.060987592 -380.44864 0 1423400 -380.44864 -380.44864 -0.00058331736 0.001937454 -0.0010960251 -0.002591381 -380.44864 0 1423500 -380.44864 -380.44864 -1.059376e-07 -1.1220351e-07 -4.8008488e-08 -1.5760079e-07 -380.44864 0 1423587 -380.44864 -380.44864 7.3019459e-09 1.4341214e-08 7.2913672e-09 2.7325617e-10 -380.44864 0 Loop time of 1.19987 on 1 procs for 535 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 = -380.448539895 -380.44863722 -380.44863722 Force two-norm initial, final = 0.420193 1.61139e-11 Force max component initial, final = 0.372468 1.25288e-11 Final line search alpha, max atom move = 1 1.25288e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.09 | 1.09 | 1.09 | 0.0 | 90.84 Neigh | 0.0087566 | 0.0087566 | 0.0087566 | 0.0 | 0.73 Comm | 0.021493 | 0.021493 | 0.021493 | 0.0 | 1.79 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.05 Other | | 0.07892 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36002 ave 36002 max 36002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36002 Ave neighs/atom = 310.362 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 : 1423587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423587 -380.51142 -380.51142 -173.39319 -147.4736 107.47502 -480.18099 -380.51142 0 1423600 -380.51197 -380.51197 38.344183 42.949358 59.024723 13.058469 -380.51197 0 1423700 -380.51216 -380.51216 5.5078696 11.446815 4.789268 0.28752538 -380.51216 0 1423800 -380.51217 -380.51217 -0.53193507 -0.10610231 -1.7802589 0.29055601 -380.51217 0 1423900 -380.51217 -380.51217 0.060512156 0.14656653 0.020419688 0.01455025 -380.51217 0 1423972 -380.51217 -380.51217 0.010510878 0.0043531836 0.010197722 0.016981728 -380.51217 0 Loop time of 1.01445 on 1 procs for 385 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.511423832 -380.512166054 -380.512166054 Force two-norm initial, final = 0.456772 1.78262e-05 Force max component initial, final = 0.419372 1.48327e-05 Final line search alpha, max atom move = 1 1.48327e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83695 | 0.83695 | 0.83695 | 0.0 | 82.50 Neigh | 0.090198 | 0.090198 | 0.090198 | 0.0 | 8.89 Comm | 0.029666 | 0.029666 | 0.029666 | 0.0 | 2.92 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.01 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.04 Other | | 0.05713 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36006 ave 36006 max 36006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36006 Ave neighs/atom = 310.397 Neighbor list builds = 84 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423972 -380.45811 -380.45811 8.9235645 -380.90664 188.7987 218.87864 -380.45811 0 1424000 -380.45826 -380.45826 -19.564186 -41.268187 13.928445 -31.352817 -380.45826 0 1424100 -380.45827 -380.45827 -7.0316874 -4.5375414 -7.2213234 -9.3361974 -380.45827 0 1424200 -380.45827 -380.45827 0.47981263 2.2674525 1.2378507 -2.0658653 -380.45827 0 1424300 -380.45827 -380.45827 0.34226896 0.35785832 0.43159985 0.23734872 -380.45827 0 1424400 -380.45827 -380.45827 0.0203951 0.026381506 0.034058804 0.00074498891 -380.45827 0 1424500 -380.45827 -380.45827 0.14730019 -0.12656723 0.18041832 0.38804948 -380.45827 0 1424600 -380.45827 -380.45827 0.081957816 0.10280685 0.024655217 0.11841138 -380.45827 0 1424700 -380.45827 -380.45827 -0.0082916776 -0.089943725 -0.033530671 0.098599363 -380.45827 0 1424734 -380.45827 -380.45827 0.0018459988 0.0017028046 0.0011336987 0.0027014931 -380.45827 0 Loop time of 1.64078 on 1 procs for 762 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 = -380.458113523 -380.458274538 -380.458274538 Force two-norm initial, final = 0.418324 3.10259e-06 Force max component initial, final = 0.332631 2.35884e-06 Final line search alpha, max atom move = 1 2.35884e-06 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4636 | 1.4636 | 1.4636 | 0.0 | 89.20 Neigh | 0.017034 | 0.017034 | 0.017034 | 0.0 | 1.04 Comm | 0.030555 | 0.030555 | 0.030555 | 0.0 | 1.86 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.05 Other | | 0.1285 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 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 : 1424734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424734 -380.38836 -380.38836 92.847269 -305.58734 175.00021 409.12893 -380.38836 0 1424800 -380.38885 -380.38885 5.964918 5.9959832 10.406739 1.4920315 -380.38885 0 1424900 -380.38886 -380.38886 0.80680565 1.9479506 0.69107228 -0.21860595 -380.38886 0 1425000 -380.38886 -380.38886 0.53789845 0.26075568 1.0467393 0.30620032 -380.38886 0 1425100 -380.38886 -380.38886 -0.14274992 1.339246 -0.76499451 -1.0025012 -380.38886 0 1425200 -380.38886 -380.38886 0.023962744 0.017147043 0.022581475 0.032159714 -380.38886 0 1425300 -380.38886 -380.38886 -3.6429508e-06 0.0033732908 -0.0012981173 -0.0020861024 -380.38886 0 1425400 -380.38886 -380.38886 -0.00011618569 -9.5266368e-05 -6.1843629e-05 -0.00019144707 -380.38886 0 1425500 -380.38886 -380.38886 3.2064593e-08 5.2714492e-08 3.262908e-08 1.0850206e-08 -380.38886 0 1425548 -380.38886 -380.38886 2.0833324e-08 4.2864781e-08 1.1691419e-08 7.9437738e-09 -380.38886 0 Loop time of 2.47527 on 1 procs for 814 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.388364166 -380.388863943 -380.388863943 Force two-norm initial, final = 0.475855 3.99592e-11 Force max component initial, final = 0.357278 3.74436e-11 Final line search alpha, max atom move = 1 3.74436e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1007 | 2.1007 | 2.1007 | 0.0 | 84.87 Neigh | 0.082917 | 0.082917 | 0.082917 | 0.0 | 3.35 Comm | 0.086634 | 0.086634 | 0.086634 | 0.0 | 3.50 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.04 Other | | 0.204 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425548 -380.31039 -380.31039 148.36154 -269.18068 155.32539 558.93992 -380.31039 0 1425600 -380.3114 -380.3114 -27.791901 -21.627353 -55.443266 -6.3050826 -380.3114 0 1425700 -380.31146 -380.31146 2.7385425 -0.61127305 2.9091124 5.9177881 -380.31146 0 1425800 -380.31146 -380.31146 0.74222399 0.64153596 0.42931047 1.1558255 -380.31146 0 1425900 -380.31146 -380.31146 0.022616054 0.10698745 0.073874994 -0.11301428 -380.31146 0 1426000 -380.31146 -380.31146 0.0019594417 -0.0070561335 0.012247864 0.00068659497 -380.31146 0 1426100 -380.31146 -380.31146 -3.8860935e-05 -4.6152068e-05 -2.92867e-05 -4.1144036e-05 -380.31146 0 1426200 -380.31146 -380.31146 3.9938142e-08 1.5131361e-07 -5.4409897e-08 2.2910718e-08 -380.31146 0 1426300 -380.31146 -380.31146 -5.5681713e-09 -1.6829641e-08 -1.3534723e-08 1.365985e-08 -380.31146 0 1426317 -380.31146 -380.31146 1.4984524e-08 6.8326534e-09 1.431926e-08 2.380166e-08 -380.31146 0 Loop time of 2.12651 on 1 procs for 769 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 = -380.310394714 -380.311460244 -380.311460244 Force two-norm initial, final = 0.568129 2.6652e-11 Force max component initial, final = 0.48813 2.0783e-11 Final line search alpha, max atom move = 1 2.0783e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.797 | 1.797 | 1.797 | 0.0 | 84.50 Neigh | 0.17517 | 0.17517 | 0.17517 | 0.0 | 8.24 Comm | 0.05119 | 0.05119 | 0.05119 | 0.0 | 2.41 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.04 Other | | 0.1021 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 Neighbor list builds = 134 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426317 -380.23405 -380.23405 182.60266 -201.02353 147.67477 601.15674 -380.23405 0 1426400 -380.2354 -380.2354 -3.6100421 17.486141 -19.782204 -8.5340638 -380.2354 0 1426500 -380.2354 -380.2354 1.9362665 3.1386183 1.1919461 1.478235 -380.2354 0 1426600 -380.23541 -380.23541 0.63727763 1.0197953 0.077351022 0.8146866 -380.23541 0 1426661 -380.23541 -380.23541 -0.071284274 -0.15725715 0.051365381 -0.10796105 -380.23541 0 Loop time of 1.2327 on 1 procs for 344 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 = -380.234046048 -380.235405053 -380.235405053 Force two-norm initial, final = 0.581145 0.000186338 Force max component initial, final = 0.525051 0.000137388 Final line search alpha, max atom move = 1 0.000137388 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.031 | 1.031 | 1.031 | 0.0 | 83.64 Neigh | 0.1171 | 0.1171 | 0.1171 | 0.0 | 9.50 Comm | 0.016402 | 0.016402 | 0.016402 | 0.0 | 1.33 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.03 Other | | 0.06773 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426661 -380.16748 -380.16748 120.34764 -261.47608 126.62456 495.89442 -380.16748 0 1426700 -380.16845 -380.16845 7.0501816 4.868237 -3.4427915 19.725099 -380.16845 0 1426800 -380.16848 -380.16848 -0.21930277 -0.51802358 0.069675195 -0.20955991 -380.16848 0 1426900 -380.16848 -380.16848 0.12849495 0.081313092 0.23124883 0.072922932 -380.16848 0 1427000 -380.16848 -380.16848 0.0026558087 0.0075220997 0.00092130715 -0.0004759807 -380.16848 0 1427063 -380.16848 -380.16848 -1.4924108e-05 -2.5672329e-05 -2.4611597e-05 5.5116035e-06 -380.16848 0 Loop time of 1.06889 on 1 procs for 402 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 = -380.167484098 -380.168480595 -380.168480595 Force two-norm initial, final = 0.512576 7.89464e-08 Force max component initial, final = 0.433173 2.24311e-08 Final line search alpha, max atom move = 1 2.24311e-08 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90933 | 0.90933 | 0.90933 | 0.0 | 85.07 Neigh | 0.033603 | 0.033603 | 0.033603 | 0.0 | 3.14 Comm | 0.019544 | 0.019544 | 0.019544 | 0.0 | 1.83 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.04 Other | | 0.1059 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 1427063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427063 -380.11407 -380.11407 7.1532695 -362.67047 82.435183 301.69509 -380.11407 0 1427100 -380.11448 -380.11448 21.863276 15.481973 33.482721 16.625133 -380.11448 0 1427200 -380.1145 -380.1145 -2.1579625 -2.1369819 -2.747118 -1.5897876 -380.1145 0 1427300 -380.1145 -380.1145 -1.2518293 0.72755426 0.18305733 -4.6660994 -380.1145 0 1427400 -380.1145 -380.1145 -0.093022852 0.15913609 0.26038993 -0.69859457 -380.1145 0 1427432 -380.1145 -380.1145 -0.14850598 -0.15437701 -0.068235097 -0.22290584 -380.1145 0 Loop time of 1.4789 on 1 procs for 369 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 = -380.114073105 -380.114496867 -380.114496867 Force two-norm initial, final = 0.423455 0.000272457 Force max component initial, final = 0.316828 0.0001947 Final line search alpha, max atom move = 1 0.0001947 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3081 | 1.3081 | 1.3081 | 0.0 | 88.45 Neigh | 0.046559 | 0.046559 | 0.046559 | 0.0 | 3.15 Comm | 0.040304 | 0.040304 | 0.040304 | 0.0 | 2.73 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.03 Other | | 0.08333 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 33 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427432 -380.07771 -380.07771 -38.128212 -276.75662 31.313245 131.05874 -380.07771 0 1427500 -380.07781 -380.07781 -0.19220957 0.76865182 -0.54125562 -0.80402491 -380.07781 0 1427600 -380.07782 -380.07782 0.26962821 0.49569422 0.07393545 0.23925497 -380.07782 0 1427700 -380.07782 -380.07782 0.042267221 -0.057366918 0.16890282 0.015265756 -380.07782 0 1427800 -380.07782 -380.07782 0.013543737 0.012858439 0.013344451 0.014428322 -380.07782 0 1427900 -380.07782 -380.07782 -2.8315496e-07 -5.1720139e-06 5.7877397e-06 -1.4651907e-06 -380.07782 0 1428000 -380.07782 -380.07782 3.7702367e-08 3.450958e-08 3.4277763e-08 4.4319759e-08 -380.07782 0 1428032 -380.07782 -380.07782 6.2125107e-09 -7.0774456e-09 8.9760499e-10 2.4817373e-08 -380.07782 0 Loop time of 1.77795 on 1 procs for 600 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 = -380.077705854 -380.077815319 -380.077815319 Force two-norm initial, final = 0.270811 2.3853e-11 Force max component initial, final = 0.241776 2.16783e-11 Final line search alpha, max atom move = 1 2.16783e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6246 | 1.6246 | 1.6246 | 0.0 | 91.38 Neigh | 0.013602 | 0.013602 | 0.013602 | 0.0 | 0.77 Comm | 0.026105 | 0.026105 | 0.026105 | 0.0 | 1.47 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.04 Other | | 0.1128 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1428032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428032 -380.0629 -380.0629 -39.141434 -91.405573 -17.362138 -8.6565921 -380.0629 0 1428100 -380.06292 -380.06292 -1.9026835 -1.0778208 -2.2737285 -2.3565011 -380.06292 0 1428200 -380.06292 -380.06292 0.32258217 0.055304873 0.63355195 0.27888969 -380.06292 0 1428300 -380.06292 -380.06292 0.026134066 0.016009886 0.037308172 0.02508414 -380.06292 0 1428400 -380.06292 -380.06292 0.0001549648 -0.004222461 0.0046280377 5.931777e-05 -380.06292 0 1428500 -380.06292 -380.06292 7.1741461e-07 6.8794855e-06 3.8881222e-06 -8.6153638e-06 -380.06292 0 1428600 -380.06292 -380.06292 -2.8812441e-09 -4.4774696e-09 -2.0498259e-08 1.6331996e-08 -380.06292 0 1428700 -380.06292 -380.06292 -1.8333262e-08 7.5742366e-09 -3.4836112e-08 -2.773791e-08 -380.06292 0 1428800 -380.06292 -380.06292 1.2855962e-09 5.1032023e-10 -1.6857492e-10 3.5150433e-09 -380.06292 0 1428809 -380.06292 -380.06292 -7.1679167e-10 -5.3183558e-10 2.2342313e-09 -3.8527708e-09 -380.06292 0 Loop time of 2.38946 on 1 procs for 777 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 = -380.062904788 -380.062915587 -380.062915587 Force two-norm initial, final = 0.0821612 4.59103e-12 Force max component initial, final = 0.0798507 3.36561e-12 Final line search alpha, max atom move = 1 3.36561e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0486 | 2.0486 | 2.0486 | 0.0 | 85.73 Neigh | 0.026454 | 0.026454 | 0.026454 | 0.0 | 1.11 Comm | 0.06886 | 0.06886 | 0.06886 | 0.0 | 2.88 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.04 Other | | 0.2444 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1428809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428809 -380.07151 -380.07151 -31.925896 105.33203 -63.72162 -137.3881 -380.07151 0 1428900 -380.07162 -380.07162 -2.7416511 -2.8183924 -3.9619347 -1.4446263 -380.07162 0 1429000 -380.07162 -380.07162 0.051777062 0.0070705211 0.14389531 0.0043653516 -380.07162 0 1429100 -380.07162 -380.07162 0.00032175312 0.00014089946 -0.004069222 0.004893582 -380.07162 0 1429200 -380.07162 -380.07162 -5.169426e-05 -0.0003302644 0.00011395865 6.1222974e-05 -380.07162 0 1429300 -380.07162 -380.07162 -1.1379323e-07 -1.323986e-06 9.587537e-07 2.3852579e-08 -380.07162 0 1429331 -380.07162 -380.07162 2.4228398e-07 3.5341467e-07 3.906995e-07 -1.7262231e-08 -380.07162 0 Loop time of 1.37064 on 1 procs for 522 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 = -380.071514212 -380.07161717 -380.07161717 Force two-norm initial, final = 0.16421 1.01622e-09 Force max component initial, final = 0.120017 3.41297e-10 Final line search alpha, max atom move = 1 3.41297e-10 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1914 | 1.1914 | 1.1914 | 0.0 | 86.92 Neigh | 0.051363 | 0.051363 | 0.051363 | 0.0 | 3.75 Comm | 0.023844 | 0.023844 | 0.023844 | 0.0 | 1.74 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.05 Other | | 0.1033 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1429331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429331 -380.10222 -380.10222 -50.037493 227.48205 -107.48886 -270.10567 -380.10222 0 1429400 -380.10262 -380.10262 2.9378067 -6.6201163 8.2953023 7.138234 -380.10262 0 1429500 -380.10262 -380.10262 -0.30662285 0.41934731 -0.28389911 -1.0553168 -380.10262 0 1429600 -380.10262 -380.10262 -0.15042747 -0.22141549 -0.0031204048 -0.22674652 -380.10262 0 1429700 -380.10262 -380.10262 -0.0013184537 -0.0015118637 -0.00025496731 -0.00218853 -380.10262 0 1429800 -380.10262 -380.10262 -0.00025926761 0.00091652927 0.00052365889 -0.002217991 -380.10262 0 1429834 -380.10262 -380.10262 1.5712315e-06 0.00017506342 -3.9573652e-05 -0.00013077607 -380.10262 0 Loop time of 1.46562 on 1 procs for 503 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 = -380.102224303 -380.102621945 -380.102621945 Force two-norm initial, final = 0.328254 1.99951e-07 Force max component initial, final = 0.235946 1.52893e-07 Final line search alpha, max atom move = 1 1.52893e-07 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2877 | 1.2877 | 1.2877 | 0.0 | 87.86 Neigh | 0.055363 | 0.055363 | 0.055363 | 0.0 | 3.78 Comm | 0.0332 | 0.0332 | 0.0332 | 0.0 | 2.27 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.04 Other | | 0.08865 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 1429834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429834 -380.15265 -380.15265 -127.32406 179.03521 -143.64341 -417.36397 -380.15265 0 1429900 -380.15354 -380.15354 14.056968 16.036817 0.6659335 25.468153 -380.15354 0 1430000 -380.15358 -380.15358 -0.54748383 2.3603346 1.2888102 -5.2915963 -380.15358 0 1430100 -380.15359 -380.15359 -0.095519006 -0.75952886 0.77367001 -0.30069817 -380.15359 0 1430200 -380.15359 -380.15359 0.012540451 0.034715728 0.099174466 -0.09626884 -380.15359 0 1430300 -380.15359 -380.15359 0.040470856 -0.058315392 0.16968886 0.010039101 -380.15359 0 1430400 -380.15359 -380.15359 0.00014778388 0.00025264727 0.00012556949 6.5134882e-05 -380.15359 0 1430500 -380.15359 -380.15359 0.00029872877 0.0005028998 4.2552982e-05 0.00035073352 -380.15359 0 1430600 -380.15359 -380.15359 1.2366498e-07 1.1188034e-07 1.2493106e-07 1.3418355e-07 -380.15359 0 1430663 -380.15359 -380.15359 -1.4198447e-08 -5.8287632e-08 -5.1522346e-09 2.0844526e-08 -380.15359 0 Loop time of 2.90344 on 1 procs for 829 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 = -380.152645278 -380.153587808 -380.153587808 Force two-norm initial, final = 0.426841 5.71251e-11 Force max component initial, final = 0.364556 5.08995e-11 Final line search alpha, max atom move = 1 5.08995e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4779 | 2.4779 | 2.4779 | 0.0 | 85.34 Neigh | 0.12752 | 0.12752 | 0.12752 | 0.0 | 4.39 Comm | 0.071949 | 0.071949 | 0.071949 | 0.0 | 2.48 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.03 Other | | 0.2249 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 136 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430663 -380.22 -380.22 -165.25348 164.82013 -164.87396 -495.70661 -380.22 0 1430700 -380.22119 -380.22119 17.752383 16.587079 76.204126 -39.534057 -380.22119 0 1430800 -380.22128 -380.22128 3.1232282 6.0588798 -3.37058 6.6813848 -380.22128 0 1430900 -380.22128 -380.22128 2.8560563 0.15675734 4.0570055 4.3544061 -380.22128 0 1431000 -380.22128 -380.22128 0.55669653 -0.91582475 1.6968777 0.88903669 -380.22128 0 1431100 -380.22128 -380.22128 0.0076937376 0.042479959 0.0075930892 -0.026991836 -380.22128 0 1431200 -380.22128 -380.22128 -0.0053541784 -0.0097739944 -0.0013596336 -0.0049289071 -380.22128 0 1431300 -380.22128 -380.22128 -0.00011791766 -0.00065819317 -0.00061273818 0.00091717838 -380.22128 0 1431400 -380.22128 -380.22128 -4.6181926e-07 -1.6110105e-06 -1.1895008e-06 1.4150535e-06 -380.22128 0 1431500 -380.22128 -380.22128 -5.5410056e-08 -3.9256614e-08 -5.5456681e-08 -7.1516872e-08 -380.22128 0 1431572 -380.22128 -380.22128 -7.6314119e-09 -1.11424e-08 -1.8504809e-09 -9.9013545e-09 -380.22128 0 Loop time of 3.53609 on 1 procs for 909 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.220002726 -380.221278079 -380.221278079 Force two-norm initial, final = 0.491305 1.32343e-11 Force max component initial, final = 0.432924 9.72818e-12 Final line search alpha, max atom move = 1 9.72818e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1392 | 3.1392 | 3.1392 | 0.0 | 88.78 Neigh | 0.10989 | 0.10989 | 0.10989 | 0.0 | 3.11 Comm | 0.072338 | 0.072338 | 0.072338 | 0.0 | 2.05 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.0011678 | 0.0011678 | 0.0011678 | 0.0 | 0.03 Other | | 0.2132 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 Neighbor list builds = 95 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431572 -380.29611 -380.29611 -102.68517 297.62503 -178.35943 -427.32111 -380.29611 0 1431600 -380.29693 -380.29693 0.30545388 22.310903 10.371825 -31.766366 -380.29693 0 1431700 -380.29701 -380.29701 -8.1121251 3.9013947 -15.257308 -12.980463 -380.29701 0 1431800 -380.29701 -380.29701 9.0121657 9.622163 7.0297468 10.384587 -380.29701 0 1431900 -380.29701 -380.29701 0.31243992 -0.054579022 0.40887216 0.58302662 -380.29701 0 1432000 -380.29701 -380.29701 0.0073178251 -0.0083150984 -0.049149274 0.079417848 -380.29701 0 1432100 -380.29701 -380.29701 0.0079397237 0.007974222 0.0025956835 0.013249266 -380.29701 0 1432168 -380.29701 -380.29701 0.0047795818 0.00030363691 -0.019570762 0.03360587 -380.29701 0 Loop time of 2.24327 on 1 procs for 596 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 = -380.296108073 -380.297013837 -380.297013837 Force two-norm initial, final = 0.489787 3.50892e-05 Force max component initial, final = 0.373134 2.93484e-05 Final line search alpha, max atom move = 1 2.93484e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9052 | 1.9052 | 1.9052 | 0.0 | 84.93 Neigh | 0.1453 | 0.1453 | 0.1453 | 0.0 | 6.48 Comm | 0.046504 | 0.046504 | 0.046504 | 0.0 | 2.07 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.03 Other | | 0.1454 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1432168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432168 -380.36923 -380.36923 -23.394323 389.62695 -204.97737 -254.83255 -380.36923 0 1432200 -380.36955 -380.36955 5.2219251 -7.0248797 5.4883458 17.202309 -380.36955 0 1432300 -380.36957 -380.36957 4.9701863 2.1085401 4.6707276 8.1312911 -380.36957 0 1432400 -380.36957 -380.36957 0.19396816 3.4101722 1.6924963 -4.520764 -380.36957 0 1432500 -380.36957 -380.36957 -0.021315571 0.016271026 0.019005943 -0.099223682 -380.36957 0 1432600 -380.36957 -380.36957 -0.016863172 -0.022506708 -0.11117995 0.083097138 -380.36957 0 1432700 -380.36957 -380.36957 -0.0016521833 -0.0020820264 0.0011416796 -0.0040162033 -380.36957 0 1432800 -380.36957 -380.36957 -1.9645083e-06 2.6276583e-05 -7.9115848e-06 -2.4258523e-05 -380.36957 0 1432900 -380.36957 -380.36957 3.4774279e-07 5.4810271e-08 6.4121138e-07 3.4720672e-07 -380.36957 0 1433000 -380.36957 -380.36957 2.8381057e-08 3.2164183e-08 2.985811e-08 2.3120877e-08 -380.36957 0 1433007 -380.36957 -380.36957 3.8174372e-09 3.9690627e-09 8.5630768e-09 -1.0798278e-09 -380.36957 0 Loop time of 2.22416 on 1 procs for 839 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 = -380.369234461 -380.369573536 -380.369573536 Force two-norm initial, final = 0.447263 1.1247e-11 Force max component initial, final = 0.340182 7.47745e-12 Final line search alpha, max atom move = 1 7.47745e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9092 | 1.9092 | 1.9092 | 0.0 | 85.84 Neigh | 0.085914 | 0.085914 | 0.085914 | 0.0 | 3.86 Comm | 0.08126 | 0.08126 | 0.08126 | 0.0 | 3.65 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.04 Other | | 0.1467 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 1433007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433007 -380.42922 -380.42922 68.581113 490.16879 -221.71915 -62.706303 -380.42922 0 1433100 -380.42933 -380.42933 0.056170036 0.080374936 0.069439863 0.018695308 -380.42933 0 1433200 -380.42934 -380.42934 -0.26448447 -0.4391015 -0.38551581 0.031163902 -380.42934 0 1433300 -380.42934 -380.42934 -0.002971543 -0.011523798 -0.0046167686 0.007225937 -380.42934 0 1433400 -380.42934 -380.42934 0.00015246814 -0.0004839636 0.0011045388 -0.00016317073 -380.42934 0 1433500 -380.42934 -380.42934 -3.3892534e-08 -3.2811702e-08 -8.6105339e-10 -6.8004847e-08 -380.42934 0 1433506 -380.42934 -380.42934 -7.0696349e-09 1.6738127e-08 1.8059972e-09 -3.9753029e-08 -380.42934 0 Loop time of 1.28297 on 1 procs for 499 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.429219732 -380.429335352 -380.429335352 Force two-norm initial, final = 0.473068 4.85815e-11 Force max component initial, final = 0.427951 3.47108e-11 Final line search alpha, max atom move = 1 3.47108e-11 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0996 | 1.0996 | 1.0996 | 0.0 | 85.71 Neigh | 0.039582 | 0.039582 | 0.039582 | 0.0 | 3.09 Comm | 0.035928 | 0.035928 | 0.035928 | 0.0 | 2.80 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.04 Other | | 0.1072 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1433506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433506 -380.46972 -380.46972 134.3929 559.84491 -234.54022 77.874005 -380.46972 0 1433600 -380.46988 -380.46988 -0.61367008 -0.39611127 -2.2145699 0.76967093 -380.46988 0 1433700 -380.46988 -380.46988 0.083435976 0.076353357 0.087811726 0.086142845 -380.46988 0 1433800 -380.46988 -380.46988 -0.00046788418 -0.00043647366 -0.0013123596 0.00034518074 -380.46988 0 1433900 -380.46988 -380.46988 2.2709208e-05 1.1159691e-05 1.4969477e-05 4.1998456e-05 -380.46988 0 1434000 -380.46988 -380.46988 1.3462523e-08 3.632511e-09 1.9663106e-08 1.7091953e-08 -380.46988 0 1434100 -380.46988 -380.46988 -2.7699422e-09 -1.0888146e-08 7.699507e-10 1.8083693e-09 -380.46988 0 1434144 -380.46988 -380.46988 6.2825842e-09 1.1632849e-08 -6.4061372e-09 1.3621041e-08 -380.46988 0 Loop time of 2.12505 on 1 procs for 638 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.469720822 -380.469883878 -380.469883878 Force two-norm initial, final = 0.534979 1.73147e-11 Force max component initial, final = 0.488804 1.18938e-11 Final line search alpha, max atom move = 1 1.18938e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8787 | 1.8787 | 1.8787 | 0.0 | 88.41 Neigh | 0.045603 | 0.045603 | 0.045603 | 0.0 | 2.15 Comm | 0.050271 | 0.050271 | 0.050271 | 0.0 | 2.37 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.03 Other | | 0.1496 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 1434144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434144 -380.48781 -380.48781 139.96964 526.25635 -270.97989 164.63245 -380.48781 0 1434200 -380.48803 -380.48803 -2.6038092 -1.7021905 -6.9332252 0.8239881 -380.48803 0 1434300 -380.48804 -380.48804 3.1666763 4.5240612 2.4968299 2.4791377 -380.48804 0 1434400 -380.48804 -380.48804 -0.67491657 -0.29932046 -0.31622825 -1.409201 -380.48804 0 1434500 -380.48804 -380.48804 -0.026960788 -1.204948 -0.025195984 1.1492616 -380.48804 0 1434600 -380.48804 -380.48804 -0.0076017793 -0.02201942 -0.097519852 0.096733935 -380.48804 0 1434700 -380.48804 -380.48804 -0.0021316592 -0.00065740757 -0.0019448702 -0.0037926999 -380.48804 0 1434800 -380.48804 -380.48804 0.000204761 0.0001256265 0.00047229182 1.6364683e-05 -380.48804 0 1434900 -380.48804 -380.48804 3.2598797e-06 1.3296694e-05 1.8222494e-05 -2.1739549e-05 -380.48804 0 1435000 -380.48804 -380.48804 1.3112925e-09 -8.4836692e-09 -1.0139675e-08 2.2557222e-08 -380.48804 0 1435043 -380.48804 -380.48804 -9.2754542e-10 -1.2278642e-09 -3.1007087e-09 1.5459367e-09 -380.48804 0 Loop time of 2.14806 on 1 procs for 899 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 = -380.48780856 -380.48804071 -380.48804071 Force two-norm initial, final = 0.53773 4.27554e-12 Force max component initial, final = 0.459522 2.70854e-12 Final line search alpha, max atom move = 1 2.70854e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8961 | 1.8961 | 1.8961 | 0.0 | 88.27 Neigh | 0.070807 | 0.070807 | 0.070807 | 0.0 | 3.30 Comm | 0.041 | 0.041 | 0.041 | 0.0 | 1.91 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0011353 | 0.0011353 | 0.0011353 | 0.0 | 0.05 Other | | 0.1387 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 1435043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435043 -380.48204 -380.48204 93.623234 397.64477 -320.33479 203.55973 -380.48204 0 1435100 -380.48229 -380.48229 1.7920047 8.6318124 -4.7329066 1.4771082 -380.48229 0 1435200 -380.4823 -380.4823 1.0214137 -1.2351429 2.8098442 1.4895399 -380.4823 0 1435300 -380.4823 -380.4823 0.20368707 -0.15652253 0.33373754 0.43384619 -380.4823 0 1435400 -380.4823 -380.4823 3.4224412e-05 -0.0009147612 -0.001131078 0.0021485125 -380.4823 0 1435500 -380.4823 -380.4823 -1.5902783e-06 7.8312537e-06 -5.1342878e-05 3.8740789e-05 -380.4823 0 1435600 -380.4823 -380.4823 -8.5463817e-08 -1.5135819e-07 -6.47063e-08 -4.0326959e-08 -380.4823 0 1435700 -380.4823 -380.4823 5.3882893e-09 -3.3635878e-08 -2.6890005e-08 7.6690752e-08 -380.4823 0 1435800 -380.4823 -380.4823 1.9876883e-08 -7.411668e-11 -1.3538544e-08 7.3243309e-08 -380.4823 0 1435881 -380.4823 -380.4823 -2.8122761e-09 -3.7318051e-10 -6.3973619e-09 -1.666286e-09 -380.4823 0 Loop time of 2.51185 on 1 procs for 838 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 = -380.48204401 -380.482296893 -380.482296893 Force two-norm initial, final = 0.481552 5.98749e-12 Force max component initial, final = 0.347256 5.58873e-12 Final line search alpha, max atom move = 1 5.58873e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2648 | 2.2648 | 2.2648 | 0.0 | 90.17 Neigh | 0.014989 | 0.014989 | 0.014989 | 0.0 | 0.60 Comm | 0.060167 | 0.060167 | 0.060167 | 0.0 | 2.40 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.04 Other | | 0.1707 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 19 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 : 1435881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435881 -380.45257 -380.45257 59.636007 253.45881 -316.65129 242.10049 -380.45257 0 1435900 -380.45282 -380.45282 -3.5575234 8.4246325 -26.678686 7.5814828 -380.45282 0 1436000 -380.45286 -380.45286 3.2800045 1.3458327 6.3629208 2.1312599 -380.45286 0 1436100 -380.45286 -380.45286 -0.62219843 0.47699034 0.08555632 -2.4291419 -380.45286 0 1436200 -380.45286 -380.45286 -0.25389069 -0.19147132 -0.07015062 -0.50005011 -380.45286 0 1436300 -380.45286 -380.45286 -0.027441208 -0.027409575 -0.045139019 -0.0097750311 -380.45286 0 1436400 -380.45286 -380.45286 0.0013554169 0.012827702 0.0040973745 -0.012858825 -380.45286 0 1436500 -380.45286 -380.45286 0.00015751059 8.8414497e-05 0.0010108642 -0.00062674694 -380.45286 0 1436600 -380.45286 -380.45286 4.5724477e-07 -1.6421897e-05 -3.602001e-05 5.3813642e-05 -380.45286 0 1436700 -380.45286 -380.45286 5.2874245e-08 3.6235403e-08 9.4743273e-08 2.764406e-08 -380.45286 0 1436757 -380.45286 -380.45286 -7.4203013e-10 1.1158459e-08 -9.7640092e-09 -3.62054e-09 -380.45286 0 Loop time of 2.28575 on 1 procs for 876 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 = -380.452567393 -380.452859556 -380.452859556 Force two-norm initial, final = 0.414779 1.43843e-11 Force max component initial, final = 0.27655 9.74435e-12 Final line search alpha, max atom move = 1 9.74435e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0718 | 2.0718 | 2.0718 | 0.0 | 90.64 Neigh | 0.023105 | 0.023105 | 0.023105 | 0.0 | 1.01 Comm | 0.03546 | 0.03546 | 0.03546 | 0.0 | 1.55 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.00097752 | 0.00097752 | 0.00097752 | 0.0 | 0.04 Other | | 0.1542 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 1436757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436757 -380.40105 -380.40105 45.201071 117.89237 -267.96804 285.67888 -380.40105 0 1436800 -380.40138 -380.40138 -17.952114 -29.251184 -0.093416757 -24.511742 -380.40138 0 1436900 -380.4014 -380.4014 -0.62005739 -0.93849092 1.6427946 -2.5644759 -380.4014 0 1437000 -380.4014 -380.4014 0.46079387 0.13359714 0.76618602 0.48259845 -380.4014 0 1437100 -380.4014 -380.4014 0.0077190981 0.009870149 0.0037212476 0.0095658977 -380.4014 0 1437200 -380.4014 -380.4014 9.0404641e-05 9.0218386e-06 -6.0841633e-05 0.00032303372 -380.4014 0 1437265 -380.4014 -380.4014 -3.6663201e-06 -2.1235551e-05 1.6301798e-05 -6.0652083e-06 -380.4014 0 Loop time of 1.47865 on 1 procs for 508 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.401050206 -380.401401735 -380.401401735 Force two-norm initial, final = 0.360868 2.98185e-08 Force max component initial, final = 0.249517 1.85473e-08 Final line search alpha, max atom move = 1 1.85473e-08 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3092 | 1.3092 | 1.3092 | 0.0 | 88.54 Neigh | 0.059521 | 0.059521 | 0.059521 | 0.0 | 4.03 Comm | 0.033085 | 0.033085 | 0.033085 | 0.0 | 2.24 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.04 Other | | 0.07617 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1437265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437265 -380.32974 -380.32974 31.605753 -15.833527 -202.10906 312.75984 -380.32974 0 1437300 -380.3301 -380.3301 -19.238392 -24.062925 -7.9133474 -25.738905 -380.3301 0 1437400 -380.33013 -380.33013 -1.1633615 6.2701402 -1.4984154 -8.2618093 -380.33013 0 1437500 -380.33013 -380.33013 -0.54381065 0.089971181 -0.18385289 -1.5375502 -380.33013 0 1437600 -380.33013 -380.33013 -0.06342282 -0.94596503 -0.6128612 1.3685578 -380.33013 0 1437700 -380.33013 -380.33013 -0.013931225 -0.0062853542 -0.024407399 -0.011100922 -380.33013 0 1437800 -380.33013 -380.33013 -0.0061651229 -0.0069245132 0.00044276737 -0.012013623 -380.33013 0 1437900 -380.33013 -380.33013 -6.3837338e-05 -8.7284594e-05 -0.00016289636 5.8668941e-05 -380.33013 0 1438000 -380.33013 -380.33013 1.7542033e-06 4.2958022e-05 -9.0280636e-06 -2.8667348e-05 -380.33013 0 1438100 -380.33013 -380.33013 -4.7050567e-08 -8.8287901e-08 -4.9956345e-08 -2.9074544e-09 -380.33013 0 1438200 -380.33013 -380.33013 -1.62033e-08 -1.5013539e-08 -1.0194999e-08 -2.3401361e-08 -380.33013 0 1438214 -380.33013 -380.33013 -1.9268789e-08 -2.1962575e-08 -2.8022436e-08 -7.8213541e-09 -380.33013 0 Loop time of 2.56543 on 1 procs for 949 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 = -380.329739198 -380.330128073 -380.330128073 Force two-norm initial, final = 0.330591 3.25609e-11 Force max component initial, final = 0.273187 2.44809e-11 Final line search alpha, max atom move = 1 2.44809e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1301 | 2.1301 | 2.1301 | 0.0 | 83.03 Neigh | 0.14688 | 0.14688 | 0.14688 | 0.0 | 5.73 Comm | 0.1001 | 0.1001 | 0.1001 | 0.0 | 3.90 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0010827 | 0.0010827 | 0.0010827 | 0.0 | 0.04 Other | | 0.1871 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1438214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438214 -380.24074 -380.24074 14.826833 -145.73136 -137.53051 327.74237 -380.24074 0 1438300 -380.24118 -380.24118 -10.346737 2.5308602 -17.566919 -16.004152 -380.24118 0 1438400 -380.24118 -380.24118 0.0068680753 -0.66786848 -0.14616367 0.83463637 -380.24118 0 1438500 -380.24118 -380.24118 -0.015517428 -0.46001562 0.038126982 0.37533636 -380.24118 0 1438600 -380.24118 -380.24118 0.17109501 0.69403827 -0.0907572 -0.089996041 -380.24118 0 1438700 -380.24118 -380.24118 0.0076281156 -0.0088533318 0.016983724 0.014753955 -380.24118 0 1438726 -380.24118 -380.24118 0.0024894562 0.0013501958 0.0031362707 0.0029819022 -380.24118 0 Loop time of 1.17705 on 1 procs for 512 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 = -380.240739085 -380.241179599 -380.241179599 Force two-norm initial, final = 0.341874 4.4347e-06 Force max component initial, final = 0.286287 2.7398e-06 Final line search alpha, max atom move = 1 2.7398e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0537 | 1.0537 | 1.0537 | 0.0 | 89.52 Neigh | 0.02338 | 0.02338 | 0.02338 | 0.0 | 1.99 Comm | 0.021295 | 0.021295 | 0.021295 | 0.0 | 1.81 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.05 Other | | 0.07798 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1438726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438726 -380.1359 -380.1359 6.4577327 -258.30181 -85.644308 363.31932 -380.1359 0 1438800 -380.13654 -380.13654 -6.0390106 -15.908291 -4.5679269 2.3591858 -380.13654 0 1438900 -380.13654 -380.13654 0.11013782 0.064860007 0.17848383 0.087069618 -380.13654 0 1438991 -380.13654 -380.13654 -0.019708652 -0.054946875 0.042453983 -0.046633065 -380.13654 0 Loop time of 0.905509 on 1 procs for 265 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.13589786 -380.136537307 -380.136537307 Force two-norm initial, final = 0.405189 8.57607e-05 Force max component initial, final = 0.317374 4.80086e-05 Final line search alpha, max atom move = 1 4.80086e-05 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81756 | 0.81756 | 0.81756 | 0.0 | 90.29 Neigh | 0.031641 | 0.031641 | 0.031641 | 0.0 | 3.49 Comm | 0.012126 | 0.012126 | 0.012126 | 0.0 | 1.34 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.03 Other | | 0.04383 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 1438991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438991 -380.01751 -380.01751 -7.3453057 -386.12879 -58.49634 422.58921 -380.01751 0 1439000 -380.01835 -380.01835 -230.31722 -118.84108 -243.17663 -328.93395 -380.01835 0 1439100 -380.01859 -380.01859 0.01873075 -4.6167546 -0.90570847 5.5786553 -380.01859 0 1439200 -380.01859 -380.01859 -0.89982316 -0.72526048 -0.92247872 -1.0517303 -380.01859 0 1439300 -380.01859 -380.01859 0.014457662 0.23525614 0.38956143 -0.58144458 -380.01859 0 1439400 -380.01859 -380.01859 0.10784696 0.29282115 -0.3052712 0.33599095 -380.01859 0 1439500 -380.01859 -380.01859 0.01463464 0.019566482 0.020557869 0.0037795695 -380.01859 0 1439600 -380.01859 -380.01859 0.0025876105 0.0023575131 0.0011383405 0.0042669779 -380.01859 0 1439700 -380.01859 -380.01859 1.785902e-05 0.0013660707 -0.00085246257 -0.00046003105 -380.01859 0 1439800 -380.01859 -380.01859 -3.7068549e-08 2.0973198e-08 -7.4771383e-08 -5.7407462e-08 -380.01859 0 1439830 -380.01859 -380.01859 -1.9182114e-08 -2.824358e-08 -1.6943952e-08 -1.2358811e-08 -380.01859 0 Loop time of 2.50763 on 1 procs for 839 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.017513216 -380.018593813 -380.018593813 Force two-norm initial, final = 0.514765 3.25614e-11 Force max component initial, final = 0.369159 2.46801e-11 Final line search alpha, max atom move = 1 2.46801e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1991 | 2.1991 | 2.1991 | 0.0 | 87.70 Neigh | 0.035462 | 0.035462 | 0.035462 | 0.0 | 1.41 Comm | 0.045748 | 0.045748 | 0.045748 | 0.0 | 1.82 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.04 Other | | 0.2262 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 1439830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439830 -379.88935 -379.88935 -0.58767473 -455.02188 -27.312118 480.57097 -379.88935 0 1439900 -379.891 -379.891 13.986318 27.949775 -0.21519155 14.224372 -379.891 0 1440000 -379.89102 -379.89102 6.3842956 3.4825021 -0.34339318 16.013778 -379.89102 0 1440100 -379.89102 -379.89102 2.2973793 1.2184054 3.328232 2.3455004 -379.89102 0 1440200 -379.89102 -379.89102 -0.0060972005 -0.013602931 -0.0019282189 -0.0027604518 -379.89102 0 1440300 -379.89102 -379.89102 -0.00045838178 -8.5308113e-05 -0.0008602426 -0.00042959462 -379.89102 0 1440400 -379.89102 -379.89102 -2.7743765e-05 -3.0482769e-05 -2.5640565e-05 -2.7107961e-05 -379.89102 0 1440500 -379.89102 -379.89102 -4.7949174e-06 4.3212068e-06 -1.2612064e-05 -6.0938945e-06 -379.89102 0 1440600 -379.89102 -379.89102 -1.7077999e-08 -5.486454e-08 -1.0948174e-07 1.1311229e-07 -379.89102 0 1440700 -379.89102 -379.89102 1.0819194e-08 1.3001475e-08 9.7456848e-09 9.710421e-09 -379.89102 0 1440709 -379.89102 -379.89102 -3.875168e-09 -5.718174e-09 -3.9993363e-09 -1.9079937e-09 -379.89102 0 Loop time of 2.29816 on 1 procs for 879 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 = -379.889352197 -379.891018066 -379.891018066 Force two-norm initial, final = 0.595059 7.31082e-12 Force max component initial, final = 0.419822 4.9972e-12 Final line search alpha, max atom move = 1 4.9972e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0333 | 2.0333 | 2.0333 | 0.0 | 88.47 Neigh | 0.074162 | 0.074162 | 0.074162 | 0.0 | 3.23 Comm | 0.039129 | 0.039129 | 0.039129 | 0.0 | 1.70 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 0.05 Other | | 0.1503 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 Neighbor list builds = 52 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440709 -379.75843 -379.75843 58.669313 -387.11104 34.025024 529.09395 -379.75843 0 1440800 -379.76068 -379.76068 3.0017298 1.1030414 3.5394444 4.3627035 -379.76068 0 1440900 -379.76068 -379.76068 1.1894924 2.1257766 0.52713204 0.91556845 -379.76068 0 1441000 -379.76068 -379.76068 -0.0037518102 -0.032844062 0.0081045215 0.01348411 -379.76068 0 1441100 -379.76068 -379.76068 -0.00058426715 -0.0028910376 -0.00030499657 0.0014432327 -379.76068 0 1441200 -379.76068 -379.76068 -5.408778e-05 -2.1070247e-05 -8.4252247e-05 -5.6940845e-05 -379.76068 0 1441300 -379.76068 -379.76068 -5.9492782e-08 -9.5240942e-08 -5.0905471e-08 -3.2331934e-08 -379.76068 0 1441347 -379.76068 -379.76068 2.2817893e-08 -2.7074096e-08 1.8068199e-08 7.7459577e-08 -379.76068 0 Loop time of 2.22161 on 1 procs for 638 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 = -379.758432526 -379.760684702 -379.760684702 Force two-norm initial, final = 0.59554 7.6376e-11 Force max component initial, final = 0.462237 6.76607e-11 Final line search alpha, max atom move = 1 6.76607e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.897 | 1.897 | 1.897 | 0.0 | 85.39 Neigh | 0.045611 | 0.045611 | 0.045611 | 0.0 | 2.05 Comm | 0.04602 | 0.04602 | 0.04602 | 0.0 | 2.07 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.04 Other | | 0.232 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 Neighbor list builds = 55 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441347 -379.63426 -379.63426 139.45552 -248.18624 100.94937 565.60343 -379.63426 0 1441400 -379.63691 -379.63691 15.040761 13.740697 52.881688 -21.500102 -379.63691 0 1441500 -379.63694 -379.63694 -6.5441897 -1.6511968 -19.772195 1.7908225 -379.63694 0 1441600 -379.63696 -379.63696 -0.62375217 -0.53791897 -0.43917028 -0.89416727 -379.63696 0 1441700 -379.63696 -379.63696 -0.047356111 0.056909197 -0.040849534 -0.158128 -379.63696 0 1441741 -379.63696 -379.63696 0.0080769092 0.012889066 -0.0022135356 0.013555198 -379.63696 0 Loop time of 1.28457 on 1 procs for 394 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 = -379.634256716 -379.636961197 -379.636961197 Force two-norm initial, final = 0.572956 3.22271e-05 Force max component initial, final = 0.494197 1.1843e-05 Final line search alpha, max atom move = 1 1.1843e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0802 | 1.0802 | 1.0802 | 0.0 | 84.09 Neigh | 0.073838 | 0.073838 | 0.073838 | 0.0 | 5.75 Comm | 0.023292 | 0.023292 | 0.023292 | 0.0 | 1.81 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.04 Other | | 0.1066 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 1441741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441741 -379.5262 -379.5262 205.90871 -119.45737 154.4556 582.7279 -379.5262 0 1441800 -379.52899 -379.52899 -0.46537295 0.52190761 -6.8400168 4.9219904 -379.52899 0 1441900 -379.52904 -379.52904 0.026778776 1.2891961 -1.4444117 0.23555199 -379.52904 0 1442000 -379.52904 -379.52904 -0.69556809 -1.1826386 -0.65915696 -0.24490874 -379.52904 0 1442100 -379.52904 -379.52904 -0.00035889724 -0.0021061261 -0.00024576953 0.0012752039 -379.52904 0 1442200 -379.52904 -379.52904 -9.4059107e-05 -0.00088773235 0.00051018915 9.5365871e-05 -379.52904 0 1442257 -379.52904 -379.52904 9.5669288e-05 6.8970504e-05 0.00010521673 0.00011282063 -379.52904 0 Loop time of 1.76732 on 1 procs for 516 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 = -379.526197072 -379.529039698 -379.529039698 Force two-norm initial, final = 0.562251 1.53013e-07 Force max component initial, final = 0.509276 9.85993e-08 Final line search alpha, max atom move = 1 9.85993e-08 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4835 | 1.4835 | 1.4835 | 0.0 | 83.94 Neigh | 0.093875 | 0.093875 | 0.093875 | 0.0 | 5.31 Comm | 0.040501 | 0.040501 | 0.040501 | 0.0 | 2.29 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.01 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.04 Other | | 0.1486 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5940 ave 5940 max 5940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 1442257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442257 -379.44058 -379.44058 203.54103 -120.39348 180.51925 550.4973 -379.44058 0 1442300 -379.44283 -379.44283 5.770437 4.3433125 16.621146 -3.6531478 -379.44283 0 1442400 -379.44294 -379.44294 -0.75229961 0.54507567 0.016514709 -2.8184892 -379.44294 0 1442500 -379.44294 -379.44294 -1.3697815 -2.5634643 -1.8122899 0.26640975 -379.44294 0 1442600 -379.44294 -379.44294 0.50814752 -2.4062344 0.67821161 3.2524653 -379.44294 0 1442700 -379.44294 -379.44294 0.0068781681 0.14639887 -0.092275514 -0.033488856 -379.44294 0 1442800 -379.44294 -379.44294 -0.005068772 -0.0049957061 -0.0042013323 -0.0060092777 -379.44294 0 1442900 -379.44294 -379.44294 0.00028906053 0.0017253805 0.0056367948 -0.0064949937 -379.44294 0 1443000 -379.44294 -379.44294 2.8164001e-06 0.00011412133 4.8498216e-05 -0.00015417034 -379.44294 0 1443100 -379.44294 -379.44294 -4.4303848e-09 -1.5686044e-08 1.5651656e-08 -1.3256767e-08 -379.44294 0 1443158 -379.44294 -379.44294 -1.9451971e-08 -1.6837598e-08 -4.432166e-09 -3.708615e-08 -379.44294 0 Loop time of 3.36425 on 1 procs for 901 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 = -379.440580147 -379.442939795 -379.442939795 Force two-norm initial, final = 0.535955 3.63205e-11 Force max component initial, final = 0.481261 3.24216e-11 Final line search alpha, max atom move = 1 3.24216e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8934 | 2.8934 | 2.8934 | 0.0 | 86.01 Neigh | 0.18598 | 0.18598 | 0.18598 | 0.0 | 5.53 Comm | 0.074379 | 0.074379 | 0.074379 | 0.0 | 2.21 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.0011005 | 0.0011005 | 0.0011005 | 0.0 | 0.03 Other | | 0.2091 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 1443158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443158 -379.37776 -379.37776 107.61281 -289.57411 166.68352 445.72904 -379.37776 0 1443200 -379.37905 -379.37905 7.1511248 41.3893 -29.666014 9.7300884 -379.37905 0 1443300 -379.37912 -379.37912 -0.0034004679 -0.68818434 -0.39622954 1.0742125 -379.37912 0 1443400 -379.37912 -379.37912 -0.38260148 -0.48246375 -0.069342927 -0.59599776 -379.37912 0 1443500 -379.37912 -379.37912 0.064125392 0.013671379 0.085812743 0.092892054 -379.37912 0 1443600 -379.37912 -379.37912 0.0020066342 -0.00065228586 0.011678234 -0.0050060455 -379.37912 0 1443700 -379.37912 -379.37912 0.00016952152 4.0526286e-06 0.00020914246 0.00029536948 -379.37912 0 1443800 -379.37912 -379.37912 -2.2114731e-08 -1.2623932e-07 -5.4884911e-08 1.1478004e-07 -379.37912 0 1443900 -379.37912 -379.37912 -3.4285974e-08 -1.9292126e-08 -4.9157106e-08 -3.4408689e-08 -379.37912 0 1443975 -379.37912 -379.37912 5.6970287e-09 -1.5522171e-09 1.271121e-09 1.7372182e-08 -379.37912 0 Loop time of 2.23378 on 1 procs for 817 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 = -379.377763659 -379.379120121 -379.379120121 Force two-norm initial, final = 0.496125 1.53631e-11 Force max component initial, final = 0.389798 1.51911e-11 Final line search alpha, max atom move = 1 1.51911e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9377 | 1.9377 | 1.9377 | 0.0 | 86.75 Neigh | 0.051348 | 0.051348 | 0.051348 | 0.0 | 2.30 Comm | 0.051259 | 0.051259 | 0.051259 | 0.0 | 2.29 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.04 Other | | 0.1924 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 1443975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443975 -379.33657 -379.33657 60.711753 -283.0657 115.5055 349.69546 -379.33657 0 1444000 -379.33715 -379.33715 -127.69387 -83.497622 -79.325083 -220.25889 -379.33715 0 1444100 -379.33727 -379.33727 3.1355615 4.8485897 -1.147543 5.7056378 -379.33727 0 1444200 -379.33727 -379.33727 2.2251073 0.25356899 5.1191744 1.3025786 -379.33727 0 1444300 -379.33727 -379.33727 0.12874443 -0.012268418 0.73824614 -0.33974444 -379.33727 0 1444400 -379.33727 -379.33727 -0.11306409 -0.15294706 -0.049616906 -0.13662831 -379.33727 0 1444500 -379.33727 -379.33727 0.020483639 0.011956846 -0.03689867 0.086392742 -379.33727 0 1444600 -379.33727 -379.33727 0.0036492002 0.01286681 0.0094568043 -0.011376013 -379.33727 0 1444700 -379.33727 -379.33727 1.6169997e-05 0.00016344849 -0.00093945657 0.00082451808 -379.33727 0 1444800 -379.33727 -379.33727 -3.1255058e-07 -1.8067305e-09 -7.8966716e-07 -1.4617785e-07 -379.33727 0 1444900 -379.33727 -379.33727 8.1332014e-10 3.6785305e-09 -1.583144e-09 3.4457387e-10 -379.33727 0 1444921 -379.33727 -379.33727 -2.4365136e-09 1.2795732e-09 -6.3887738e-09 -2.2003404e-09 -379.33727 0 Loop time of 2.72388 on 1 procs for 946 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 = -379.336573185 -379.337266038 -379.337266038 Force two-norm initial, final = 0.410245 6.4112e-12 Force max component initial, final = 0.305888 5.58884e-12 Final line search alpha, max atom move = 1 5.58884e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4545 | 2.4545 | 2.4545 | 0.0 | 90.11 Neigh | 0.030617 | 0.030617 | 0.030617 | 0.0 | 1.12 Comm | 0.038597 | 0.038597 | 0.038597 | 0.0 | 1.42 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.0010705 | 0.0010705 | 0.0010705 | 0.0 | 0.04 Other | | 0.1988 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 1444921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444921 -379.31944 -379.31944 72.667856 -97.085172 54.342749 260.74599 -379.31944 0 1445000 -379.31972 -379.31972 3.6957637 -10.185005 9.4013244 11.870972 -379.31972 0 1445100 -379.31973 -379.31973 -7.9985058 -19.778554 -3.7110111 -0.50595247 -379.31973 0 1445200 -379.31973 -379.31973 1.3825079 2.5421188 0.09581216 1.5095929 -379.31973 0 1445300 -379.31973 -379.31973 -0.0093136238 -0.20093703 0.032282321 0.14071384 -379.31973 0 1445373 -379.31973 -379.31973 0.0036020522 -0.0022974106 0.0037674505 0.0093361167 -379.31973 0 Loop time of 1.31279 on 1 procs for 452 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 = -379.319437707 -379.319733855 -379.319733855 Force two-norm initial, final = 0.250068 1.11486e-05 Force max component initial, final = 0.228121 8.16759e-06 Final line search alpha, max atom move = 1 8.16759e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.07 | 1.07 | 1.07 | 0.0 | 81.51 Neigh | 0.090095 | 0.090095 | 0.090095 | 0.0 | 6.86 Comm | 0.035428 | 0.035428 | 0.035428 | 0.0 | 2.70 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.04 Other | | 0.1166 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 1445373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445373 -379.32778 -379.32778 79.572094 118.45283 -11.359845 131.6233 -379.32778 0 1445400 -379.32783 -379.32783 -2.0484479 -11.143131 -9.543137 14.540924 -379.32783 0 1445500 -379.32784 -379.32784 2.4221939 3.6855046 2.8110626 0.77001447 -379.32784 0 1445600 -379.32784 -379.32784 0.85829447 3.9365861 1.1447064 -2.506409 -379.32784 0 1445700 -379.32785 -379.32785 0.095829163 -0.34151941 0.08826342 0.54074348 -379.32785 0 1445800 -379.32785 -379.32785 -0.33331529 -0.055243595 -0.47600579 -0.46869649 -379.32785 0 1445900 -379.32785 -379.32785 -0.0074497813 -0.028363416 0.0099183473 -0.003904275 -379.32785 0 1446000 -379.32785 -379.32785 -7.8990472e-05 -0.00018192598 0.0001018735 -0.00015691894 -379.32785 0 1446100 -379.32785 -379.32785 -3.3024798e-05 -5.1864091e-05 -1.4285613e-05 -3.2924691e-05 -379.32785 0 1446200 -379.32785 -379.32785 -3.8602845e-08 -1.6199674e-07 -3.0402783e-08 7.6590985e-08 -379.32785 0 1446300 -379.32785 -379.32785 -3.014013e-08 -7.4500102e-08 9.4184381e-09 -2.5338726e-08 -379.32785 0 1446326 -379.32785 -379.32785 4.4927246e-09 3.359205e-09 5.4806734e-09 4.6382952e-09 -379.32785 0 Loop time of 2.33927 on 1 procs for 953 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 = -379.327777607 -379.327845206 -379.327845206 Force two-norm initial, final = 0.156086 7.53092e-12 Force max component initial, final = 0.115171 4.79623e-12 Final line search alpha, max atom move = 1 4.79623e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0678 | 2.0678 | 2.0678 | 0.0 | 88.40 Neigh | 0.078461 | 0.078461 | 0.078461 | 0.0 | 3.35 Comm | 0.043485 | 0.043485 | 0.043485 | 0.0 | 1.86 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.0011718 | 0.0011718 | 0.0011718 | 0.0 | 0.05 Other | | 0.148 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 1446326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446326 -379.36021 -379.36021 37.744963 262.36103 -86.641187 -62.484957 -379.36021 0 1446400 -379.36039 -379.36039 -0.48503419 9.6110213 -1.3435381 -9.7225857 -379.36039 0 1446500 -379.3604 -379.3604 2.8111753 3.0685027 -3.0447545 8.4097777 -379.3604 0 1446600 -379.36041 -379.36041 1.1057845 4.6162212 2.4787329 -3.7776006 -379.36041 0 1446700 -379.36041 -379.36041 6.1046467 9.9730495 1.6975394 6.6433513 -379.36041 0 1446800 -379.36041 -379.36041 -0.17101069 -0.11216229 0.24064062 -0.6415104 -379.36041 0 1446900 -379.36041 -379.36041 -0.030238787 -0.0020428241 -0.031205962 -0.057467575 -379.36041 0 1447000 -379.36041 -379.36041 -0.00015866354 -0.0016301589 7.7041881e-05 0.0010771264 -379.36041 0 1447100 -379.36041 -379.36041 -1.5986094e-06 9.3293102e-06 -2.1513364e-05 7.3882257e-06 -379.36041 0 1447196 -379.36041 -379.36041 2.6615974e-07 4.1840534e-07 -1.2952432e-06 1.6753171e-06 -379.36041 0 Loop time of 2.46345 on 1 procs for 870 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 = -379.360212811 -379.360408376 -379.360408376 Force two-norm initial, final = 0.250748 1.90673e-09 Force max component initial, final = 0.229585 1.46611e-09 Final line search alpha, max atom move = 1 1.46611e-09 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1624 | 2.1624 | 2.1624 | 0.0 | 87.78 Neigh | 0.053956 | 0.053956 | 0.053956 | 0.0 | 2.19 Comm | 0.064664 | 0.064664 | 0.064664 | 0.0 | 2.62 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.04 Other | | 0.1811 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 1447196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447196 -379.41467 -379.41467 -68.858122 252.27708 -145.10559 -313.74586 -379.41467 0 1447200 -379.41513 -379.41513 -24.817302 369.58635 -201.5464 -242.49186 -379.41513 0 1447300 -379.41568 -379.41568 -3.3905686 -20.668876 19.04581 -8.5486394 -379.41568 0 1447400 -379.4157 -379.4157 -1.2226314 -0.42681175 -0.98319288 -2.2578896 -379.4157 0 1447500 -379.4157 -379.4157 0.3074376 0.39880787 0.93743577 -0.41393084 -379.4157 0 1447600 -379.4157 -379.4157 -0.15073981 -0.06343632 -0.22290873 -0.16587438 -379.4157 0 1447700 -379.4157 -379.4157 -0.02328596 0.042686797 -0.13170867 0.01916399 -379.4157 0 1447800 -379.4157 -379.4157 -1.9270486e-05 3.8414698e-05 0.00017282359 -0.00026904974 -379.4157 0 1447900 -379.4157 -379.4157 -7.7425267e-08 5.7983979e-06 -1.9266261e-05 1.3235587e-05 -379.4157 0 1448000 -379.4157 -379.4157 8.1222141e-09 -4.2533751e-08 3.6781389e-08 3.0119004e-08 -379.4157 0 1448077 -379.4157 -379.4157 6.2049262e-09 1.5761656e-09 7.5177393e-09 9.5208737e-09 -379.4157 0 Loop time of 2.74224 on 1 procs for 881 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 = -379.414669297 -379.415700422 -379.415700422 Force two-norm initial, final = 0.383224 1.27356e-11 Force max component initial, final = 0.274542 8.3317e-12 Final line search alpha, max atom move = 1 8.3317e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4386 | 2.4386 | 2.4386 | 0.0 | 88.93 Neigh | 0.062506 | 0.062506 | 0.062506 | 0.0 | 2.28 Comm | 0.050185 | 0.050185 | 0.050185 | 0.0 | 1.83 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.04 Other | | 0.1897 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 1448077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448077 -379.49309 -379.49309 -230.1766 52.727217 -158.51129 -584.74572 -379.49309 0 1448100 -379.49543 -379.49543 -26.871159 -82.346372 -39.576971 41.309866 -379.49543 0 1448200 -379.49586 -379.49586 9.7270666 32.227424 32.583747 -35.629971 -379.49586 0 1448300 -379.49592 -379.49592 6.9899787 11.427109 12.697085 -3.1542579 -379.49592 0 1448400 -379.49593 -379.49593 3.1157888 5.5670663 6.1561994 -2.3758993 -379.49593 0 1448500 -379.49593 -379.49593 0.12732546 1.0118033 0.3493432 -0.97917015 -379.49593 0 1448600 -379.49593 -379.49593 -0.086257481 0.07594292 -0.15568152 -0.17903385 -379.49593 0 1448700 -379.49593 -379.49593 -0.0015434549 -0.0017394578 -0.0012769199 -0.0016139869 -379.49593 0 1448800 -379.49593 -379.49593 1.6352132e-07 6.2160891e-06 2.6523506e-05 -3.2249031e-05 -379.49593 0 1448900 -379.49593 -379.49593 -1.6428414e-08 -1.336048e-08 -2.4536724e-08 -1.1388038e-08 -379.49593 0 1448999 -379.49593 -379.49593 -4.0210353e-09 -2.5024647e-10 -1.4837417e-08 3.0245573e-09 -379.49593 0 Loop time of 2.82026 on 1 procs for 922 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 = -379.493086259 -379.495931265 -379.495931265 Force two-norm initial, final = 0.549301 1.33287e-11 Force max component initial, final = 0.511575 1.29761e-11 Final line search alpha, max atom move = 1 1.29761e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.06 | 2.06 | 2.06 | 0.0 | 73.04 Neigh | 0.51126 | 0.51126 | 0.51126 | 0.0 | 18.13 Comm | 0.090872 | 0.090872 | 0.090872 | 0.0 | 3.22 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.0010455 | 0.0010455 | 0.0010455 | 0.0 | 0.04 Other | | 0.1568 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 310 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448999 -379.59973 -379.59973 -292.40379 -0.87440084 -137.52534 -738.81162 -379.59973 0 1449000 -379.59983 -379.59983 170.25096 289.02199 216.2243 5.5066005 -379.59983 0 1449100 -379.60384 -379.60384 -45.566831 -29.217152 -52.024215 -55.459124 -379.60384 0 1449200 -379.60386 -379.60386 0.28409231 0.29862488 0.40963946 0.1440126 -379.60386 0 1449300 -379.60386 -379.60386 0.046880131 -0.0023642408 0.064400596 0.07860404 -379.60386 0 1449400 -379.60386 -379.60386 -0.020812653 -0.027580066 -0.026986557 -0.0078713362 -379.60386 0 1449465 -379.60386 -379.60386 0.0003120218 0.00011155712 -0.00073168569 0.001556194 -379.60386 0 Loop time of 0.88814 on 1 procs for 466 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.59973392 -379.603859351 -379.603859351 Force two-norm initial, final = 0.679771 2.85461e-06 Force max component initial, final = 0.646094 1.36092e-06 Final line search alpha, max atom move = 1 1.36092e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75431 | 0.75431 | 0.75431 | 0.0 | 84.93 Neigh | 0.052901 | 0.052901 | 0.052901 | 0.0 | 5.96 Comm | 0.0219 | 0.0219 | 0.0219 | 0.0 | 2.47 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.06 Other | | 0.05839 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 1449465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449465 -379.73077 -379.73077 -223.95743 156.00918 -90.286875 -737.59461 -379.73077 0 1449500 -379.73441 -379.73441 3.5441228 20.324178 -13.986051 4.2942416 -379.73441 0 1449600 -379.73464 -379.73464 -0.28436295 -0.93604677 -0.52080094 0.60375886 -379.73464 0 1449700 -379.73464 -379.73464 -0.097798745 0.026102421 0.29575352 -0.61525218 -379.73464 0 1449800 -379.73464 -379.73464 -0.0062647706 0.006317452 -0.011353752 -0.013758012 -379.73464 0 1449900 -379.73464 -379.73464 0.0013920338 0.011806588 -0.0061034049 -0.0015270817 -379.73464 0 1449903 -379.73464 -379.73464 -0.00067661834 -0.00016059194 0.0047690545 -0.0066383176 -379.73464 0 Loop time of 1.20465 on 1 procs for 438 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 = -379.730766866 -379.734640792 -379.734640792 Force two-norm initial, final = 0.688328 7.50405e-06 Force max component initial, final = 0.644729 5.8031e-06 Final line search alpha, max atom move = 1 5.8031e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93848 | 0.93848 | 0.93848 | 0.0 | 77.90 Neigh | 0.12375 | 0.12375 | 0.12375 | 0.0 | 10.27 Comm | 0.046285 | 0.046285 | 0.046285 | 0.0 | 3.84 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.04 Other | | 0.09552 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 1449903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449903 -379.87446 -379.87446 -100.97408 364.81712 -25.577258 -642.16209 -379.87446 0 1450000 -379.87733 -379.87733 -19.249765 -12.810088 -28.50403 -16.435178 -379.87733 0 1450100 -379.87734 -379.87734 3.1329407 3.5793101 2.1965058 3.6230063 -379.87734 0 1450200 -379.87734 -379.87734 0.43743351 1.5056657 0.87718271 -1.0705479 -379.87734 0 1450300 -379.87734 -379.87734 0.11954982 -0.16439676 0.43264224 0.090403988 -379.87734 0 1450400 -379.87734 -379.87734 0.065270734 0.020906226 0.076133987 0.09877199 -379.87734 0 1450500 -379.87734 -379.87734 0.00087924423 0.0011696572 0.0010691451 0.00039893044 -379.87734 0 1450600 -379.87734 -379.87734 0.00018741937 8.4339153e-05 0.00032586505 0.00015205391 -379.87734 0 1450689 -379.87734 -379.87734 -5.107521e-08 -1.7659592e-07 1.1622377e-07 -9.2853486e-08 -379.87734 0 Loop time of 1.88492 on 1 procs for 786 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 = -379.874461544 -379.877337092 -379.877337092 Force two-norm initial, final = 0.667628 2.02295e-10 Force max component initial, final = 0.561118 1.54235e-10 Final line search alpha, max atom move = 1 1.54235e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6591 | 1.6591 | 1.6591 | 0.0 | 88.02 Neigh | 0.033543 | 0.033543 | 0.033543 | 0.0 | 1.78 Comm | 0.035339 | 0.035339 | 0.035339 | 0.0 | 1.87 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.05 Other | | 0.1559 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450689 -380.01773 -380.01773 4.9148837 497.19469 38.350793 -520.80084 -380.01773 0 1450700 -380.01934 -380.01934 7.9069258 -9.2111089 31.081955 1.8499311 -380.01934 0 1450800 -380.0196 -380.0196 6.76337 10.570654 -3.7620894 13.481545 -380.0196 0 1450900 -380.0196 -380.0196 1.7542582 4.079227 2.4871398 -1.3035922 -380.0196 0 1451000 -380.0196 -380.0196 0.58888292 0.4081695 0.3328379 1.0256413 -380.0196 0 1451100 -380.01961 -380.01961 0.05566791 0.45172933 -0.078009746 -0.20671585 -380.01961 0 1451200 -380.01961 -380.01961 0.022883782 -0.09821413 0.13562373 0.031241741 -380.01961 0 1451300 -380.01961 -380.01961 0.00365681 0.027423503 -0.019103934 0.0026508604 -380.01961 0 1451400 -380.01961 -380.01961 1.8649798e-06 -9.871856e-05 -0.00017380538 0.00027811888 -380.01961 0 1451500 -380.01961 -380.01961 -9.3291772e-07 9.0863582e-06 -9.8715415e-06 -2.0135699e-06 -380.01961 0 1451592 -380.01961 -380.01961 -2.649504e-08 9.9292255e-08 -1.1916996e-08 -1.6686038e-07 -380.01961 0 Loop time of 2.46338 on 1 procs for 903 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 = -380.017731782 -380.01960504 -380.01960504 Force two-norm initial, final = 0.646158 1.73437e-10 Force max component initial, final = 0.454992 1.45813e-10 Final line search alpha, max atom move = 1 1.45813e-10 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0595 | 2.0595 | 2.0595 | 0.0 | 83.61 Neigh | 0.12642 | 0.12642 | 0.12642 | 0.0 | 5.13 Comm | 0.089711 | 0.089711 | 0.089711 | 0.0 | 3.64 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.01 Modify | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.04 Other | | 0.1865 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 1451592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451592 -380.15082 -380.15082 33.661716 458.32607 74.005549 -431.34647 -380.15082 0 1451600 -380.15169 -380.15169 -10.933108 30.614961 6.6594937 -70.073778 -380.15169 0 1451700 -380.15196 -380.15196 4.4830806 7.3742785 1.2428878 4.8320754 -380.15196 0 1451800 -380.15197 -380.15197 -0.92555071 -0.30328943 -0.49385132 -1.9795114 -380.15197 0 1451900 -380.15197 -380.15197 0.00016517523 -0.0018729941 -0.0020716984 0.0044402182 -380.15197 0 1452000 -380.15197 -380.15197 -9.8437227e-05 -5.0221802e-05 -0.00014255267 -0.00010253721 -380.15197 0 1452026 -380.15197 -380.15197 -6.5169093e-05 -6.9597173e-05 -5.5522882e-05 -7.0387224e-05 -380.15197 0 Loop time of 1.14466 on 1 procs for 434 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 = -380.150818351 -380.151966735 -380.151966735 Force two-norm initial, final = 0.565261 1.04871e-07 Force max component initial, final = 0.400391 6.15053e-08 Final line search alpha, max atom move = 1 6.15053e-08 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99105 | 0.99105 | 0.99105 | 0.0 | 86.58 Neigh | 0.054461 | 0.054461 | 0.054461 | 0.0 | 4.76 Comm | 0.019243 | 0.019243 | 0.019243 | 0.0 | 1.68 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.04 Other | | 0.07931 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1452026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452026 -380.26868 -380.26868 3.1368471 318.39105 103.25123 -412.23174 -380.26868 0 1452100 -380.26944 -380.26944 8.2240197 4.5015971 19.518608 0.65185428 -380.26944 0 1452200 -380.26946 -380.26946 -0.61361027 -0.61196711 -0.89981512 -0.32904857 -380.26946 0 1452300 -380.26946 -380.26946 -1.3590953 -1.2864999 -1.8773352 -0.91345085 -380.26946 0 1452400 -380.26946 -380.26946 0.14273261 1.7769581 -0.68637524 -0.66238502 -380.26946 0 1452500 -380.26946 -380.26946 0.072609027 -0.25075264 -0.10003985 0.56861957 -380.26946 0 1452600 -380.26946 -380.26946 -0.0621782 0.030179523 -0.30597245 0.089258324 -380.26946 0 1452700 -380.26946 -380.26946 -0.050642828 -0.095363324 -0.051577343 -0.0049878174 -380.26946 0 1452800 -380.26946 -380.26946 0.002782617 0.002313637 0.0024981774 0.0035360366 -380.26946 0 1452900 -380.26946 -380.26946 3.2537337e-05 0.00018755996 -5.5657385e-05 -3.4290562e-05 -380.26946 0 1453000 -380.26946 -380.26946 0.0001012067 5.7281436e-05 3.551649e-05 0.00021082218 -380.26946 0 1453079 -380.26946 -380.26946 -6.4169369e-05 -2.6749751e-05 -0.00011181877 -5.3939587e-05 -380.26946 0 Loop time of 2.73457 on 1 procs for 1053 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 = -380.268682098 -380.269464006 -380.269464006 Force two-norm initial, final = 0.472121 1.24016e-07 Force max component initial, final = 0.36012 9.76816e-08 Final line search alpha, max atom move = 1 9.76816e-08 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4304 | 2.4304 | 2.4304 | 0.0 | 88.88 Neigh | 0.064276 | 0.064276 | 0.064276 | 0.0 | 2.35 Comm | 0.069564 | 0.069564 | 0.069564 | 0.0 | 2.54 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.01 Modify | 0.0011406 | 0.0011406 | 0.0011406 | 0.0 | 0.04 Other | | 0.1689 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 1453079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453079 -380.36884 -380.36884 -30.322197 186.55771 156.84868 -434.37298 -380.36884 0 1453100 -380.3694 -380.3694 2.851228 -33.167975 36.207144 5.5145154 -380.3694 0 1453200 -380.36953 -380.36953 6.1448525 11.932968 -6.2779546 12.779544 -380.36953 0 1453300 -380.36953 -380.36953 -0.75015258 0.80984105 -2.3766374 -0.6836614 -380.36953 0 1453400 -380.36953 -380.36953 -0.010469333 -0.068661213 -1.0646343 1.1018875 -380.36953 0 1453500 -380.36953 -380.36953 -0.12204886 -0.28519583 -0.04141064 -0.039540106 -380.36953 0 1453596 -380.36953 -380.36953 -0.0028561572 0.00077271843 -0.0072430492 -0.0020981408 -380.36953 0 Loop time of 1.41902 on 1 procs for 517 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 = -380.368843131 -380.369534019 -380.369534019 Force two-norm initial, final = 0.441282 6.9675e-06 Force max component initial, final = 0.379454 6.32655e-06 Final line search alpha, max atom move = 1 6.32655e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2174 | 1.2174 | 1.2174 | 0.0 | 85.79 Neigh | 0.089733 | 0.089733 | 0.089733 | 0.0 | 6.32 Comm | 0.036106 | 0.036106 | 0.036106 | 0.0 | 2.54 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.04 Other | | 0.0751 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 Neighbor list builds = 101 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 : 1453596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453596 -380.44962 -380.44962 -49.28455 53.016895 221.58378 -422.45433 -380.44962 0 1453600 -380.44989 -380.44989 42.092537 370.90316 58.875781 -303.50133 -380.44989 0 1453700 -380.45024 -380.45024 -1.1065004 -0.78805645 -0.02908045 -2.5023644 -380.45024 0 1453800 -380.45025 -380.45025 -0.32159054 -0.17422656 -0.64554738 -0.14499768 -380.45025 0 1453900 -380.45025 -380.45025 -0.066125512 -0.08492034 -0.010597526 -0.10285867 -380.45025 0 1454000 -380.45025 -380.45025 -0.0031371428 -0.0035047682 -0.0030409884 -0.002865672 -380.45025 0 1454100 -380.45025 -380.45025 -0.00011112865 -0.00020221347 -0.00014601887 1.4846384e-05 -380.45025 0 1454200 -380.45025 -380.45025 -2.1344743e-07 1.2796875e-06 -1.0874105e-06 -8.3261926e-07 -380.45025 0 1454300 -380.45025 -380.45025 3.0337948e-08 9.6402421e-08 -3.5713628e-07 3.517477e-07 -380.45025 0 1454400 -380.45025 -380.45025 4.0494814e-08 7.1233249e-08 -5.6755102e-09 5.5926704e-08 -380.45025 0 1454463 -380.45025 -380.45025 2.0790509e-09 5.8592628e-09 8.1578794e-10 -4.3789816e-10 -380.45025 0 Loop time of 2.64946 on 1 procs for 867 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 = -380.449615796 -380.450247866 -380.450247866 Force two-norm initial, final = 0.424463 5.33293e-12 Force max component initial, final = 0.369025 5.11761e-12 Final line search alpha, max atom move = 1 5.11761e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3454 | 2.3454 | 2.3454 | 0.0 | 88.53 Neigh | 0.096732 | 0.096732 | 0.096732 | 0.0 | 3.65 Comm | 0.063102 | 0.063102 | 0.063102 | 0.0 | 2.38 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0010445 | 0.0010445 | 0.0010445 | 0.0 | 0.04 Other | | 0.1429 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 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 : 1454463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454463 -380.50902 -380.50902 -48.915294 -74.69336 284.42743 -356.47995 -380.50902 0 1454500 -380.50945 -380.50945 -7.5481258 -23.283339 -10.534154 11.173116 -380.50945 0 1454600 -380.5095 -380.5095 -1.8539624 -1.7953392 -2.7959061 -0.97064206 -380.5095 0 1454700 -380.5095 -380.5095 -1.4032433 -1.2690824 -1.52026 -1.4203875 -380.5095 0 1454800 -380.50951 -380.50951 -2.2447345 -2.4274973 -1.7264209 -2.5802854 -380.50951 0 1454900 -380.50951 -380.50951 -0.014505713 -0.1216241 -0.036046573 0.11415353 -380.50951 0 1455000 -380.50951 -380.50951 -0.015518103 -0.010157645 -0.034521294 -0.0018753705 -380.50951 0 1455100 -380.50951 -380.50951 -0.00089798918 -0.0028187957 -0.0012568759 0.0013817041 -380.50951 0 1455200 -380.50951 -380.50951 4.9683842e-08 1.4409605e-05 -1.0680951e-05 -3.5796025e-06 -380.50951 0 1455257 -380.50951 -380.50951 3.7417966e-06 3.7100195e-06 3.4877194e-06 4.027651e-06 -380.50951 0 Loop time of 1.76897 on 1 procs for 794 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 = -380.509019761 -380.509506577 -380.509506577 Force two-norm initial, final = 0.407659 5.67677e-09 Force max component initial, final = 0.311376 3.51864e-09 Final line search alpha, max atom move = 1 3.51864e-09 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5655 | 1.5655 | 1.5655 | 0.0 | 88.50 Neigh | 0.057168 | 0.057168 | 0.057168 | 0.0 | 3.23 Comm | 0.037172 | 0.037172 | 0.037172 | 0.0 | 2.10 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 0.05 Other | | 0.108 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36050 ave 36050 max 36050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36050 Ave neighs/atom = 310.776 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 : 1455257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455257 -380.54521 -380.54521 -41.82984 -200.06568 325.88374 -251.30758 -380.54521 0 1455300 -380.54549 -380.54549 1.5971391 1.1338643 -0.094659479 3.7522125 -380.54549 0 1455400 -380.54551 -380.54551 11.319808 9.0774766 10.526161 14.355787 -380.54551 0 1455500 -380.54551 -380.54551 -0.29942225 -1.5148053 -0.52965951 1.1461981 -380.54551 0 1455600 -380.54551 -380.54551 0.18194182 0.10467299 0.28222653 0.15892595 -380.54551 0 1455700 -380.54551 -380.54551 -0.008845271 0.010792299 0.0048605114 -0.042188624 -380.54551 0 1455800 -380.54551 -380.54551 -0.00012255394 -0.00079681621 -5.8659305e-05 0.00048781368 -380.54551 0 1455900 -380.54551 -380.54551 -3.214804e-06 -4.9479072e-06 -3.6306893e-06 -1.0658156e-06 -380.54551 0 1456000 -380.54551 -380.54551 -2.3256299e-07 -3.7554226e-07 -6.022592e-08 -2.619208e-07 -380.54551 0 1456100 -380.54551 -380.54551 1.1145209e-08 1.3324399e-08 1.0640927e-08 9.4703027e-09 -380.54551 0 1456107 -380.54551 -380.54551 2.5709184e-09 1.1519425e-10 -1.7558638e-09 9.3534247e-09 -380.54551 0 Loop time of 1.91621 on 1 procs for 850 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 = -380.545213501 -380.545511654 -380.545511654 Force two-norm initial, final = 0.402115 8.73532e-12 Force max component initial, final = 0.284634 8.1704e-12 Final line search alpha, max atom move = 1 8.1704e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7229 | 1.7229 | 1.7229 | 0.0 | 89.91 Neigh | 0.035954 | 0.035954 | 0.035954 | 0.0 | 1.88 Comm | 0.034187 | 0.034187 | 0.034187 | 0.0 | 1.78 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.01 Modify | 0.00095415 | 0.00095415 | 0.00095415 | 0.0 | 0.05 Other | | 0.122 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36046 ave 36046 max 36046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36046 Ave neighs/atom = 310.741 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 : 1456107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456107 -380.55718 -380.55718 -48.018517 -325.48303 318.45059 -137.02311 -380.55718 0 1456200 -380.55735 -380.55735 2.6713937 2.6208666 4.7250298 0.66828483 -380.55735 0 1456300 -380.55736 -380.55736 0.57594481 1.0001448 1.6396036 -0.91191396 -380.55736 0 1456400 -380.55736 -380.55736 0.30033903 1.0224176 0.39091056 -0.51231107 -380.55736 0 1456500 -380.55736 -380.55736 -0.047394823 -0.020725819 -0.19159919 0.070140536 -380.55736 0 1456600 -380.55736 -380.55736 -0.011561509 -0.016780303 -0.027685599 0.0097813728 -380.55736 0 1456665 -380.55736 -380.55736 0.017568224 0.013798793 0.027095675 0.011810203 -380.55736 0 Loop time of 1.17912 on 1 procs for 558 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 = -380.557183391 -380.557356597 -380.557356597 Force two-norm initial, final = 0.416625 3.08142e-05 Force max component initial, final = 0.284272 2.36577e-05 Final line search alpha, max atom move = 1 2.36577e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0462 | 1.0462 | 1.0462 | 0.0 | 88.72 Neigh | 0.018286 | 0.018286 | 0.018286 | 0.0 | 1.55 Comm | 0.022867 | 0.022867 | 0.022867 | 0.0 | 1.94 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.05 Other | | 0.09109 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36042 ave 36042 max 36042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36042 Ave neighs/atom = 310.707 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 : 1456665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456665 -380.54535 -380.54535 -72.873364 -432.22277 255.60685 -42.004166 -380.54535 0 1456700 -380.54547 -380.54547 2.7478745 4.7171866 4.3840314 -0.8575946 -380.54547 0 1456800 -380.54547 -380.54547 -0.56526481 -0.82373135 -0.43610804 -0.43595504 -380.54547 0 1456900 -380.54547 -380.54547 0.085389251 0.050848397 0.078106003 0.12721335 -380.54547 0 1456993 -380.54547 -380.54547 -0.0010960093 -1.1517496e-05 -0.00062072347 -0.002655787 -380.54547 0 Loop time of 0.714478 on 1 procs for 328 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 = -380.545345597 -380.545473416 -380.545473416 Force two-norm initial, final = 0.440962 4.20718e-06 Force max component initial, final = 0.377481 2.3193e-06 Final line search alpha, max atom move = 1 2.3193e-06 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63448 | 0.63448 | 0.63448 | 0.0 | 88.80 Neigh | 0.0050058 | 0.0050058 | 0.0050058 | 0.0 | 0.70 Comm | 0.033522 | 0.033522 | 0.033522 | 0.0 | 4.69 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.05 Other | | 0.04103 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36030 ave 36030 max 36030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36030 Ave neighs/atom = 310.603 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 : 1456993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456993 -380.51121 -380.51121 -59.14015 -451.1279 206.87799 66.82947 -380.51121 0 1457000 -380.51131 -380.51131 2.9373566 0.67626779 -5.2136403 13.349442 -380.51131 0 1457100 -380.51132 -380.51132 0.089887842 -0.030258262 0.070138498 0.22978329 -380.51132 0 1457200 -380.51132 -380.51132 0.40960675 0.22248788 0.81561518 0.19071721 -380.51132 0 1457300 -380.51132 -380.51132 0.019701109 -0.01632882 0.034129148 0.041302998 -380.51132 0 1457400 -380.51132 -380.51132 0.0003490742 0.00036563202 0.0004007297 0.00028086087 -380.51132 0 1457500 -380.51132 -380.51132 -3.8230707e-07 1.9740797e-07 3.526832e-07 -1.6970124e-06 -380.51132 0 1457576 -380.51132 -380.51132 1.8278649e-08 2.3244101e-08 -1.0156025e-08 4.1747872e-08 -380.51132 0 Loop time of 1.18623 on 1 procs for 583 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 = -380.511210439 -380.511316436 -380.511316436 Force two-norm initial, final = 0.437797 4.3201e-11 Force max component initial, final = 0.39397 3.64547e-11 Final line search alpha, max atom move = 1 3.64547e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0598 | 1.0598 | 1.0598 | 0.0 | 89.34 Neigh | 0.0082228 | 0.0082228 | 0.0082228 | 0.0 | 0.69 Comm | 0.024035 | 0.024035 | 0.024035 | 0.0 | 2.03 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.05 Other | | 0.09335 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36006 ave 36006 max 36006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36006 Ave neighs/atom = 310.397 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457576 -380.56993 -380.56993 -206.06622 -155.08318 -0.27418299 -462.8413 -380.56993 0 1457600 -380.5705 -380.5705 -34.635776 -14.221376 -30.49174 -59.194213 -380.5705 0 1457700 -380.57057 -380.57057 0.49896034 0.18769693 0.47088905 0.83829505 -380.57057 0 1457800 -380.57057 -380.57057 -0.14601082 -0.24546112 -0.14423789 -0.048333458 -380.57057 0 1457900 -380.57057 -380.57057 -0.0039865426 -0.0030895429 0.0012301089 -0.010100194 -380.57057 0 1458000 -380.57057 -380.57057 1.1074046e-06 1.7703723e-06 1.733649e-06 -1.8180754e-07 -380.57057 0 1458074 -380.57057 -380.57057 -2.6723948e-08 -3.7526823e-08 -1.3926554e-08 -2.8718468e-08 -380.57057 0 Loop time of 1.25116 on 1 procs for 498 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 = -380.569927266 -380.570573862 -380.570573862 Force two-norm initial, final = 0.433856 4.43655e-11 Force max component initial, final = 0.404182 3.27674e-11 Final line search alpha, max atom move = 1 3.27674e-11 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1054 | 1.1054 | 1.1054 | 0.0 | 88.35 Neigh | 0.044628 | 0.044628 | 0.044628 | 0.0 | 3.57 Comm | 0.023105 | 0.023105 | 0.023105 | 0.0 | 1.85 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.05 Other | | 0.07729 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36046 ave 36046 max 36046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36046 Ave neighs/atom = 310.741 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458074 -380.52339 -380.52339 37.639641 -338.10578 230.13885 220.88585 -380.52339 0 1458100 -380.52354 -380.52354 -0.27759698 -13.296729 14.60954 -2.1456023 -380.52354 0 1458200 -380.52355 -380.52355 -2.3564528 1.3205895 0.556355 -8.9463029 -380.52355 0 1458300 -380.52355 -380.52355 -0.48767225 -2.9956229 3.5598262 -2.0272201 -380.52355 0 1458400 -380.52355 -380.52355 0.036768499 0.053574754 0.038679501 0.018051243 -380.52355 0 1458500 -380.52355 -380.52355 -0.014103976 -0.015045754 -0.012648935 -0.014617241 -380.52355 0 1458600 -380.52355 -380.52355 -3.7481484e-06 -5.2982249e-06 -4.9815115e-06 -9.6470885e-07 -380.52355 0 1458700 -380.52355 -380.52355 6.4735228e-07 3.9307235e-07 6.2982676e-07 9.1915773e-07 -380.52355 0 1458800 -380.52355 -380.52355 -1.6653626e-09 -1.1921343e-09 -1.2421161e-09 -2.5618374e-09 -380.52355 0 1458815 -380.52355 -380.52355 -8.4696654e-10 -1.4346652e-09 -1.3595897e-10 -9.7027548e-10 -380.52355 0 Loop time of 2.4227 on 1 procs for 741 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 = -380.523391068 -380.523551003 -380.523551003 Force two-norm initial, final = 0.406709 2.01266e-12 Force max component initial, final = 0.295215 1.25303e-12 Final line search alpha, max atom move = 1 1.25303e-12 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1626 | 2.1626 | 2.1626 | 0.0 | 89.26 Neigh | 0.098804 | 0.098804 | 0.098804 | 0.0 | 4.08 Comm | 0.032169 | 0.032169 | 0.032169 | 0.0 | 1.33 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.04 Other | | 0.128 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36014 ave 36014 max 36014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36014 Ave neighs/atom = 310.466 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 : 1458815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458815 -380.45899 -380.45899 145.44362 -222.24949 237.32635 421.25401 -380.45899 0 1458900 -380.4595 -380.4595 -0.39433439 -2.78077 -0.87218391 2.4699507 -380.4595 0 1459000 -380.4595 -380.4595 -0.11760299 -0.38397696 -1.7222228 1.7533908 -380.4595 0 1459100 -380.4595 -380.4595 -0.033993889 -0.043313004 0.14957848 -0.20824715 -380.4595 0 1459200 -380.4595 -380.4595 0.044914182 0.035352513 0.058967811 0.040422222 -380.4595 0 1459276 -380.4595 -380.4595 0.00011973739 0.00045921 -0.00043634984 0.00033635201 -380.4595 0 Loop time of 1.16717 on 1 procs for 461 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 = -380.45899354 -380.459497315 -380.459497315 Force two-norm initial, final = 0.469487 6.97764e-07 Force max component initial, final = 0.367823 4.01086e-07 Final line search alpha, max atom move = 1 4.01086e-07 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0351 | 1.0351 | 1.0351 | 0.0 | 88.69 Neigh | 0.032925 | 0.032925 | 0.032925 | 0.0 | 2.82 Comm | 0.036877 | 0.036877 | 0.036877 | 0.0 | 3.16 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.05 Other | | 0.06163 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35990 ave 35990 max 35990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35990 Ave neighs/atom = 310.259 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 : 1459276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459276 -380.38499 -380.38499 200.3891 -199.67246 217.95118 582.88857 -380.38499 0 1459300 -380.38599 -380.38599 -12.585547 -38.027129 -11.065314 11.335801 -380.38599 0 1459400 -380.3861 -380.3861 -0.18242849 -0.51431014 -0.13083899 0.097863662 -380.3861 0 1459500 -380.3861 -380.3861 -0.35457093 -1.1602772 -0.33224659 0.42881097 -380.3861 0 1459522 -380.3861 -380.3861 0.030554856 0.056479566 0.041530416 -0.0063454138 -380.3861 0 Loop time of 0.72231 on 1 procs for 246 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 = -380.384991939 -380.386096672 -380.386096672 Force two-norm initial, final = 0.580824 0.000104372 Force max component initial, final = 0.509002 4.93362e-05 Final line search alpha, max atom move = 1 4.93362e-05 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61943 | 0.61943 | 0.61943 | 0.0 | 85.76 Neigh | 0.040613 | 0.040613 | 0.040613 | 0.0 | 5.62 Comm | 0.012956 | 0.012956 | 0.012956 | 0.0 | 1.79 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.04 Other | | 0.04894 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 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 : 1459522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459522 -380.3111 -380.3111 209.44682 -194.81916 194.62219 628.53743 -380.3111 0 1459600 -380.31251 -380.31251 -6.8806971 -1.1960405 -12.096864 -7.3491863 -380.31251 0 1459700 -380.31252 -380.31252 1.6888225 0.97659443 1.9551384 2.1347348 -380.31252 0 1459800 -380.31252 -380.31252 -0.83611962 -2.1520475 -0.41296979 0.056658407 -380.31252 0 1459900 -380.31252 -380.31252 0.24738214 0.23457938 0.55492689 -0.04735984 -380.31252 0 1460000 -380.31252 -380.31252 0.0020082109 0.02359176 -0.0061970019 -0.011370125 -380.31252 0 1460100 -380.31252 -380.31252 0.0004509266 0.00077992005 0.0035372485 -0.0029643887 -380.31252 0 1460200 -380.31252 -380.31252 -2.2270754e-05 0.00012970471 -4.2703432e-05 -0.00015381354 -380.31252 0 1460300 -380.31252 -380.31252 3.1823337e-08 4.6298145e-07 -3.6133731e-07 -6.1741312e-09 -380.31252 0 1460400 -380.31252 -380.31252 3.6726477e-10 -9.5581402e-10 2.6751853e-11 2.0308565e-09 -380.31252 0 1460403 -380.31252 -380.31252 3.5654008e-09 4.2116749e-09 1.1851421e-09 5.2993853e-09 -380.31252 0 Loop time of 2.73374 on 1 procs for 881 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 = -380.311098712 -380.312516508 -380.312516508 Force two-norm initial, final = 0.612011 6.89804e-12 Force max component initial, final = 0.548937 4.62765e-12 Final line search alpha, max atom move = 1 4.62765e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4761 | 2.4761 | 2.4761 | 0.0 | 90.58 Neigh | 0.048932 | 0.048932 | 0.048932 | 0.0 | 1.79 Comm | 0.05047 | 0.05047 | 0.05047 | 0.0 | 1.85 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.0010176 | 0.0010176 | 0.0010176 | 0.0 | 0.04 Other | | 0.157 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 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 : 1460403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460403 -380.24545 -380.24545 130.43921 -296.87765 158.23294 529.96233 -380.24545 0 1460500 -380.24651 -380.24651 -3.3633922 -10.423549 -16.403632 16.737005 -380.24651 0 1460600 -380.24652 -380.24652 2.5732572 2.7532475 1.0725392 3.8939849 -380.24652 0 1460700 -380.24652 -380.24652 -1.7014789 -1.3874477 -1.8282932 -1.8886959 -380.24652 0 1460800 -380.24652 -380.24652 0.06472877 -0.06784666 0.08763632 0.17439665 -380.24652 0 1460900 -380.24652 -380.24652 0.020734108 0.023715843 0.063328743 -0.024842262 -380.24652 0 1461000 -380.24652 -380.24652 0.00085826602 0.000857755 0.0017050131 1.2029964e-05 -380.24652 0 1461100 -380.24652 -380.24652 0.00043055057 0.00018093136 0.00093591812 0.00017480222 -380.24652 0 1461200 -380.24652 -380.24652 1.6762303e-09 5.613967e-08 -3.5747251e-08 -1.5363728e-08 -380.24652 0 1461295 -380.24652 -380.24652 7.1424861e-10 9.6162705e-09 -6.6987576e-09 -7.7476713e-10 -380.24652 0 Loop time of 1.71893 on 1 procs for 892 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 = -380.245447747 -380.246520908 -380.246520908 Force two-norm initial, final = 0.558503 1.03667e-11 Force max component initial, final = 0.462915 8.4022e-12 Final line search alpha, max atom move = 1 8.4022e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5114 | 1.5114 | 1.5114 | 0.0 | 87.93 Neigh | 0.064974 | 0.064974 | 0.064974 | 0.0 | 3.78 Comm | 0.036627 | 0.036627 | 0.036627 | 0.0 | 2.13 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.05 Other | | 0.1049 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 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 : 1461295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461295 -380.19217 -380.19217 20.820937 -388.5503 102.78393 348.22918 -380.19217 0 1461300 -380.19249 -380.19249 -225.13932 -72.032755 -436.98095 -166.40425 -380.19249 0 1461400 -380.19267 -380.19267 14.748482 25.602286 14.527952 4.1152085 -380.19267 0 1461500 -380.19267 -380.19267 0.084232273 -0.78622096 0.44809392 0.59082386 -380.19267 0 1461600 -380.19267 -380.19267 0.041973819 -0.10024203 0.07455472 0.15160877 -380.19267 0 1461700 -380.19267 -380.19267 0.088984184 0.079636722 0.066783507 0.12053232 -380.19267 0 1461800 -380.19267 -380.19267 -0.0005719266 -0.00037587033 -0.00046673981 -0.00087316964 -380.19267 0 1461900 -380.19267 -380.19267 9.153016e-07 8.1651205e-07 1.2129421e-06 7.164506e-07 -380.19267 0 1462000 -380.19267 -380.19267 -2.8824717e-07 -2.9475904e-07 -2.0165945e-07 -3.6832301e-07 -380.19267 0 1462047 -380.19267 -380.19267 3.6286935e-10 9.4154813e-11 -7.169816e-11 1.0661514e-09 -380.19267 0 Loop time of 1.6746 on 1 procs for 752 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 = -380.192165625 -380.192670991 -380.192670991 Force two-norm initial, final = 0.469768 2.68923e-12 Force max component initial, final = 0.339427 9.31204e-13 Final line search alpha, max atom move = 1 9.31204e-13 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4572 | 1.4572 | 1.4572 | 0.0 | 87.02 Neigh | 0.058915 | 0.058915 | 0.058915 | 0.0 | 3.52 Comm | 0.048219 | 0.048219 | 0.048219 | 0.0 | 2.88 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.05 Other | | 0.1092 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1462047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462047 -380.15614 -380.15614 -26.835229 -285.53677 41.968355 163.06273 -380.15614 0 1462100 -380.15627 -380.15627 -3.8011176 -6.7424428 -8.1074725 3.4465626 -380.15627 0 1462200 -380.15628 -380.15628 -2.7206298 -2.8372195 -4.3625426 -0.96212724 -380.15628 0 1462300 -380.15628 -380.15628 -0.35123548 -0.62847667 -1.7407682 1.3155384 -380.15628 0 1462400 -380.15628 -380.15628 0.12308004 3.9731733 0.18878528 -3.7927184 -380.15628 0 1462500 -380.15628 -380.15628 0.018629354 -0.053197214 0.090023784 0.019061493 -380.15628 0 1462600 -380.15628 -380.15628 0.010403472 0.050269296 -0.023200715 0.0041418354 -380.15628 0 1462700 -380.15628 -380.15628 -0.002683541 0.0069914585 0.017431495 -0.032473576 -380.15628 0 1462800 -380.15628 -380.15628 0.0057428237 0.0062060961 0.0052523091 0.0057700659 -380.15628 0 1462900 -380.15628 -380.15628 -6.5987531e-05 0.0012962324 -0.00077106259 -0.00072313239 -380.15628 0 1463000 -380.15628 -380.15628 -4.3234565e-07 -4.4914796e-06 1.2235711e-05 -9.0412682e-06 -380.15628 0 1463100 -380.15628 -380.15628 1.2223166e-08 -3.1041233e-08 1.5191437e-08 5.2519295e-08 -380.15628 0 1463200 -380.15628 -380.15628 -6.2410749e-09 -1.3498556e-08 -1.630053e-09 -3.5946161e-09 -380.15628 0 1463250 -380.15628 -380.15628 -1.3042191e-09 1.6107515e-09 2.005735e-09 -7.5291438e-09 -380.15628 0 Loop time of 2.92273 on 1 procs for 1203 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 = -380.15614006 -380.156280892 -380.156280892 Force two-norm initial, final = 0.291747 7.10512e-12 Force max component initial, final = 0.249442 6.57663e-12 Final line search alpha, max atom move = 1 6.57663e-12 Iterations, force evaluations = 1203 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6246 | 2.6246 | 2.6246 | 0.0 | 89.80 Neigh | 0.025638 | 0.025638 | 0.025638 | 0.0 | 0.88 Comm | 0.063285 | 0.063285 | 0.063285 | 0.0 | 2.17 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.01 Modify | 0.0013165 | 0.0013165 | 0.0013165 | 0.0 | 0.05 Other | | 0.2076 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1463250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463250 -380.1422 -380.1422 -40.724156 -92.430632 -17.768039 -11.973797 -380.1422 0 1463300 -380.14221 -380.14221 0.12522466 0.11719976 5.5706503 -5.3121761 -380.14221 0 1463400 -380.14221 -380.14221 -0.16245268 1.1057073 -0.33479559 -1.2582697 -380.14221 0 1463500 -380.14221 -380.14221 -0.42229808 -0.37389072 -0.51496678 -0.37803674 -380.14221 0 1463600 -380.14221 -380.14221 -0.11880645 -0.11880174 -0.19862708 -0.038990517 -380.14221 0 1463650 -380.14221 -380.14221 0.063155703 0.066400278 0.061483389 0.061583443 -380.14221 0 Loop time of 1.03576 on 1 procs for 400 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 = -380.142198261 -380.142214187 -380.142214187 Force two-norm initial, final = 0.0836336 0.000115795 Force max component initial, final = 0.0807453 5.80069e-05 Final line search alpha, max atom move = 1 5.80069e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94992 | 0.94992 | 0.94992 | 0.0 | 91.71 Neigh | 0.021098 | 0.021098 | 0.021098 | 0.0 | 2.04 Comm | 0.015871 | 0.015871 | 0.015871 | 0.0 | 1.53 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.04 Other | | 0.04835 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 1463650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463650 -380.15201 -380.15201 -44.750867 110.78951 -74.82491 -170.2172 -380.15201 0 1463700 -380.15214 -380.15214 -0.7672741 0.54218512 -8.1821353 5.3381278 -380.15214 0 1463800 -380.15215 -380.15215 0.36703298 1.1557669 -0.5174921 0.46282411 -380.15215 0 1463900 -380.15215 -380.15215 0.0027289162 -1.7068109 0.53881102 1.1761866 -380.15215 0 1464000 -380.15215 -380.15215 -0.19455728 -0.41993003 -0.16640347 0.0026616665 -380.15215 0 1464100 -380.15215 -380.15215 -0.0055134832 -0.016732109 -0.026539552 0.026731211 -380.15215 0 1464200 -380.15215 -380.15215 0.00012496244 0.0013607357 0.00014364506 -0.0011294935 -380.15215 0 1464300 -380.15215 -380.15215 5.4458668e-05 -0.00094438166 -0.00099832932 0.002106087 -380.15215 0 1464400 -380.15215 -380.15215 9.2303105e-06 1.1840482e-05 1.1603659e-05 4.2467901e-06 -380.15215 0 1464500 -380.15215 -380.15215 3.3669343e-11 -8.3828303e-10 -3.3171727e-09 4.2564637e-09 -380.15215 0 1464551 -380.15215 -380.15215 -6.051356e-09 -7.4478595e-09 -1.7142525e-09 -8.9919559e-09 -380.15215 0 Loop time of 1.81342 on 1 procs for 901 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 = -380.152012271 -380.152147073 -380.152147073 Force two-norm initial, final = 0.192425 1.05894e-11 Force max component initial, final = 0.148693 7.85527e-12 Final line search alpha, max atom move = 1 7.85527e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5917 | 1.5917 | 1.5917 | 0.0 | 87.78 Neigh | 0.040756 | 0.040756 | 0.040756 | 0.0 | 2.25 Comm | 0.051984 | 0.051984 | 0.051984 | 0.0 | 2.87 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.05 Other | | 0.1278 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1464551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464551 -380.18372 -380.18372 -68.648553 244.42552 -129.89569 -320.47549 -380.18372 0 1464600 -380.18418 -380.18418 53.243504 63.36438 20.884196 75.481936 -380.18418 0 1464700 -380.18419 -380.18419 -0.37577933 -0.16628628 0.68083749 -1.6418892 -380.18419 0 1464800 -380.18419 -380.18419 -0.17693867 -0.4754821 -0.11061248 0.055278576 -380.18419 0 1464900 -380.18419 -380.18419 -0.24497762 -0.39507186 0.31246066 -0.65232164 -380.18419 0 1465000 -380.18419 -380.18419 0.12844957 0.1001239 0.0890316 0.1961932 -380.18419 0 1465078 -380.18419 -380.18419 0.00074495737 0.00040563481 -0.0011917786 0.0030210159 -380.18419 0 Loop time of 1.24141 on 1 procs for 527 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.183718982 -380.184194418 -380.184194418 Force two-norm initial, final = 0.375918 4.33001e-06 Force max component initial, final = 0.27994 2.63916e-06 Final line search alpha, max atom move = 1 2.63916e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1058 | 1.1058 | 1.1058 | 0.0 | 89.08 Neigh | 0.032295 | 0.032295 | 0.032295 | 0.0 | 2.60 Comm | 0.036181 | 0.036181 | 0.036181 | 0.0 | 2.91 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.01 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.05 Other | | 0.06643 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1465078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465078 -380.23405 -380.23405 -150.71643 202.81994 -181.48272 -473.4865 -380.23405 0 1465100 -380.23492 -380.23492 -20.309036 -23.374512 -83.050083 45.497487 -380.23492 0 1465200 -380.23508 -380.23508 -2.5168328 -11.010359 -6.1727069 9.6325679 -380.23508 0 1465300 -380.23509 -380.23509 -0.1530997 -0.17816165 -0.49753961 0.21640214 -380.23509 0 1465400 -380.23509 -380.23509 -0.043045679 -0.017990953 0.013666972 -0.12481305 -380.23509 0 1465500 -380.23509 -380.23509 0.0021505218 0.011758645 0.0024140489 -0.0077211284 -380.23509 0 1465568 -380.23509 -380.23509 -0.00012649447 -9.4623823e-05 -0.00039666765 0.00011180807 -380.23509 0 Loop time of 1.73283 on 1 procs for 490 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.234049232 -380.235086896 -380.235086896 Force two-norm initial, final = 0.487564 4.54781e-07 Force max component initial, final = 0.413566 3.46431e-07 Final line search alpha, max atom move = 1 3.46431e-07 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4604 | 1.4604 | 1.4604 | 0.0 | 84.28 Neigh | 0.15639 | 0.15639 | 0.15639 | 0.0 | 9.02 Comm | 0.04309 | 0.04309 | 0.04309 | 0.0 | 2.49 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.04 Other | | 0.07222 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 Neighbor list builds = 122 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465568 -380.29947 -380.29947 -203.82407 160.48332 -220.0635 -551.89203 -380.29947 0 1465600 -380.3007 -380.3007 -1.5704544 -5.0740946 -26.712625 27.075356 -380.3007 0 1465700 -380.30082 -380.30082 3.4991851 3.1270594 -0.66548326 8.0359793 -380.30082 0 1465800 -380.30082 -380.30082 1.6832328 1.5868103 2.7165279 0.74636026 -380.30082 0 1465900 -380.30082 -380.30082 -0.25204406 -0.37044542 -0.28649716 -0.099189595 -380.30082 0 1466000 -380.30082 -380.30082 -0.035408454 -0.18289859 0.015989582 0.060683652 -380.30082 0 1466100 -380.30082 -380.30082 -0.00050858146 7.5321978e-05 -0.0024783415 0.00087727513 -380.30082 0 1466129 -380.30082 -380.30082 0.0003827622 0.00048905757 0.00055402342 0.00010520562 -380.30082 0 Loop time of 1.46434 on 1 procs for 561 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 = -380.299466672 -380.300821684 -380.300821684 Force two-norm initial, final = 0.550152 9.56761e-07 Force max component initial, final = 0.481977 4.83775e-07 Final line search alpha, max atom move = 1 4.83775e-07 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.249 | 1.249 | 1.249 | 0.0 | 85.29 Neigh | 0.083353 | 0.083353 | 0.083353 | 0.0 | 5.69 Comm | 0.030285 | 0.030285 | 0.030285 | 0.0 | 2.07 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.05 Other | | 0.1008 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466129 -380.3716 -380.3716 -165.61677 235.12951 -251.08582 -480.89401 -380.3716 0 1466200 -380.37255 -380.37255 3.5112252 30.543724 13.699682 -33.70973 -380.37255 0 1466300 -380.37257 -380.37257 -0.95980495 2.1098677 -2.7903309 -2.1989517 -380.37257 0 1466400 -380.37257 -380.37257 0.5175484 -1.3005651 0.99186272 1.8613476 -380.37257 0 1466500 -380.37257 -380.37257 0.12395634 0.53667476 -0.048289102 -0.11651663 -380.37257 0 1466600 -380.37257 -380.37257 -0.0045677146 -0.0092014044 -0.011743215 0.0072414761 -380.37257 0 1466700 -380.37257 -380.37257 4.3984488e-05 7.8447225e-05 0.0011732921 -0.0011197859 -380.37257 0 1466800 -380.37257 -380.37257 4.5716826e-05 5.5475737e-05 -0.00021266839 0.00029434314 -380.37257 0 1466900 -380.37257 -380.37257 1.2755908e-07 1.5305748e-06 -8.4107608e-07 -3.0682144e-07 -380.37257 0 1467000 -380.37257 -380.37257 -3.8823551e-09 5.304359e-09 -1.4566016e-09 -1.5494823e-08 -380.37257 0 1467006 -380.37257 -380.37257 1.0479318e-10 1.8058239e-09 -6.4109115e-10 -8.5035322e-10 -380.37257 0 Loop time of 2.21317 on 1 procs for 877 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 = -380.371603651 -380.372571162 -380.372571162 Force two-norm initial, final = 0.525812 4.22069e-12 Force max component initial, final = 0.419896 1.5762e-12 Final line search alpha, max atom move = 1 1.5762e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9543 | 1.9543 | 1.9543 | 0.0 | 88.31 Neigh | 0.046387 | 0.046387 | 0.046387 | 0.0 | 2.10 Comm | 0.055884 | 0.055884 | 0.055884 | 0.0 | 2.53 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 0.05 Other | | 0.1553 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1467006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467006 -380.43879 -380.43879 -85.70537 315.62606 -279.37202 -293.37014 -380.43879 0 1467100 -380.43915 -380.43915 -3.0896557 -2.0579719 -3.1482833 -4.0627118 -380.43915 0 1467200 -380.43916 -380.43916 0.15608292 0.02335718 0.73396131 -0.28906972 -380.43916 0 1467300 -380.43916 -380.43916 0.2714537 0.27274846 0.24641938 0.29519327 -380.43916 0 1467400 -380.43916 -380.43916 1.3515946e-05 -0.00095269432 0.002005887 -0.0010126448 -380.43916 0 1467500 -380.43916 -380.43916 6.8694065e-06 4.7805801e-05 -7.8199456e-05 5.1001874e-05 -380.43916 0 1467600 -380.43916 -380.43916 1.0537406e-05 5.7190577e-06 2.6983377e-05 -1.090216e-06 -380.43916 0 1467615 -380.43916 -380.43916 -1.2061389e-05 -1.5605657e-05 6.762344e-06 -2.7340853e-05 -380.43916 0 Loop time of 2.06712 on 1 procs for 609 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 = -380.438790664 -380.439155839 -380.439155839 Force two-norm initial, final = 0.451831 2.82157e-08 Force max component initial, final = 0.275552 2.38713e-08 Final line search alpha, max atom move = 1 2.38713e-08 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7602 | 1.7602 | 1.7602 | 0.0 | 85.15 Neigh | 0.038529 | 0.038529 | 0.038529 | 0.0 | 1.86 Comm | 0.050453 | 0.050453 | 0.050453 | 0.0 | 2.44 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.03 Other | | 0.2172 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1467615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467615 -380.49053 -380.49053 31.34006 457.20571 -276.69259 -86.492944 -380.49053 0 1467700 -380.49065 -380.49065 0.63758647 0.85068612 -0.82083077 1.8829041 -380.49065 0 1467800 -380.49066 -380.49066 2.4333511 3.058727 4.5188463 -0.27751992 -380.49066 0 1467900 -380.49066 -380.49066 0.032984529 -0.056131334 0.058868452 0.096216468 -380.49066 0 1468000 -380.49066 -380.49066 0.0055481028 0.0026419311 0.0056381886 0.0083641886 -380.49066 0 1468100 -380.49066 -380.49066 4.7592568e-06 8.0195935e-06 5.1733214e-06 1.0848555e-06 -380.49066 0 1468200 -380.49066 -380.49066 2.6077911e-07 5.0332485e-07 8.145596e-08 1.9755651e-07 -380.49066 0 1468300 -380.49066 -380.49066 7.9450032e-08 2.3707782e-07 -1.1435557e-07 1.1562785e-07 -380.49066 0 1468362 -380.49066 -380.49066 -1.4997854e-09 4.0638368e-09 1.4441888e-10 -8.7076118e-09 -380.49066 0 Loop time of 1.64803 on 1 procs for 747 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.490529502 -380.490655703 -380.490655703 Force two-norm initial, final = 0.472843 9.36614e-12 Force max component initial, final = 0.399129 7.60213e-12 Final line search alpha, max atom move = 1 7.60213e-12 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4995 | 1.4995 | 1.4995 | 0.0 | 90.99 Neigh | 0.0098133 | 0.0098133 | 0.0098133 | 0.0 | 0.60 Comm | 0.04592 | 0.04592 | 0.04592 | 0.0 | 2.79 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00088644 | 0.00088644 | 0.00088644 | 0.0 | 0.05 Other | | 0.09173 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1468362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468362 -380.52088 -380.52088 129.1101 569.74314 -260.23086 77.818022 -380.52088 0 1468400 -380.52105 -380.52105 -1.9503812 11.928342 -3.4970893 -14.282397 -380.52105 0 1468500 -380.52106 -380.52106 -1.8973097 -2.2392016 0.98603549 -4.4387632 -380.52106 0 1468600 -380.52106 -380.52106 0.12207355 0.12566311 0.30917435 -0.068616812 -380.52106 0 1468700 -380.52106 -380.52106 0.0045030293 -0.0062050042 0.15605505 -0.13634095 -380.52106 0 1468785 -380.52106 -380.52106 -0.0062737811 0.00090311371 -0.0088628554 -0.010861601 -380.52106 0 Loop time of 0.841778 on 1 procs for 423 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 = -380.520881582 -380.521057895 -380.521057895 Force two-norm initial, final = 0.551704 1.24401e-05 Force max component initial, final = 0.49738 9.48293e-06 Final line search alpha, max atom move = 1 9.48293e-06 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77439 | 0.77439 | 0.77439 | 0.0 | 91.99 Neigh | 0.0038011 | 0.0038011 | 0.0038011 | 0.0 | 0.45 Comm | 0.015759 | 0.015759 | 0.015759 | 0.0 | 1.87 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.06 Other | | 0.04726 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1468785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468785 -380.52782 -380.52782 173.28718 583.29976 -264.62056 201.18234 -380.52782 0 1468800 -380.52807 -380.52807 -31.083207 -24.416767 -36.326955 -32.505897 -380.52807 0 1468900 -380.52811 -380.52811 0.79554029 -4.041299 0.65777615 5.7701437 -380.52811 0 1469000 -380.52811 -380.52811 0.77115434 3.2314296 1.2245782 -2.1425447 -380.52811 0 1469100 -380.52811 -380.52811 0.153865 2.1970334 -0.16295976 -1.5724786 -380.52811 0 1469200 -380.52811 -380.52811 0.22381947 0.47345922 0.10887531 0.089123879 -380.52811 0 1469300 -380.52811 -380.52811 0.0099740475 -0.066123984 0.11400253 -0.017956404 -380.52811 0 1469400 -380.52811 -380.52811 0.0063265589 0.0020526965 0.0095331945 0.0073937856 -380.52811 0 1469500 -380.52811 -380.52811 3.6331068e-05 -0.00040445422 0.00048914077 2.4306651e-05 -380.52811 0 1469600 -380.52811 -380.52811 0.00012479057 0.0001140781 0.00016572456 9.4569039e-05 -380.52811 0 1469700 -380.52811 -380.52811 2.5893289e-07 1.8670614e-07 3.6600456e-07 2.2408799e-07 -380.52811 0 1469751 -380.52811 -380.52811 -3.6175905e-09 -4.5540589e-09 -1.2042322e-09 -5.0944805e-09 -380.52811 0 Loop time of 2.68964 on 1 procs for 966 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 = -380.527815056 -380.528113839 -380.528113839 Force two-norm initial, final = 0.587756 1.39232e-11 Force max component initial, final = 0.50926 4.44812e-12 Final line search alpha, max atom move = 1 4.44812e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3769 | 2.3769 | 2.3769 | 0.0 | 88.37 Neigh | 0.03612 | 0.03612 | 0.03612 | 0.0 | 1.34 Comm | 0.079314 | 0.079314 | 0.079314 | 0.0 | 2.95 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.01 Modify | 0.0012708 | 0.0012708 | 0.0012708 | 0.0 | 0.05 Other | | 0.1958 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1469751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469751 -380.51071 -380.51071 142.71895 466.84352 -309.44924 270.76258 -380.51071 0 1469800 -380.51107 -380.51107 -10.39515 -5.0359437 -4.9038079 -21.2457 -380.51107 0 1469900 -380.51108 -380.51108 0.41933533 0.27429688 -0.34218868 1.3258978 -380.51108 0 1470000 -380.51108 -380.51108 0.011255747 0.054824763 -0.029135516 0.008077994 -380.51108 0 1470100 -380.51108 -380.51108 0.0021251942 -0.00993756 0.0054860632 0.010827079 -380.51108 0 1470200 -380.51108 -380.51108 -8.4300868e-09 3.3473457e-08 -2.1084481e-07 1.520811e-07 -380.51108 0 1470300 -380.51108 -380.51108 6.8015861e-09 -7.9986579e-09 2.9836797e-08 -1.4333805e-09 -380.51108 0 1470400 -380.51108 -380.51108 8.011473e-09 5.9503306e-09 1.265193e-08 5.4321586e-09 -380.51108 0 1470474 -380.51108 -380.51108 1.3468389e-09 3.7073889e-09 1.7251071e-09 -1.3919793e-09 -380.51108 0 Loop time of 2.02091 on 1 procs for 723 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 = -380.510706639 -380.511082763 -380.511082763 Force two-norm initial, final = 0.545455 4.58292e-12 Force max component initial, final = 0.407639 3.23668e-12 Final line search alpha, max atom move = 1 3.23668e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8183 | 1.8183 | 1.8183 | 0.0 | 89.97 Neigh | 0.026268 | 0.026268 | 0.026268 | 0.0 | 1.30 Comm | 0.050356 | 0.050356 | 0.050356 | 0.0 | 2.49 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.0010426 | 0.0010426 | 0.0010426 | 0.0 | 0.05 Other | | 0.1248 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1470474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470474 -380.46926 -380.46926 91.820633 291.96286 -334.26058 317.75962 -380.46926 0 1470500 -380.46965 -380.46965 1.8334607 -0.11617259 -0.98446548 6.6010201 -380.46965 0 1470600 -380.46969 -380.46969 -2.1609652 -1.4310195 -2.7720037 -2.2798725 -380.46969 0 1470700 -380.46969 -380.46969 0.070675617 -0.50621557 0.076534293 0.64170813 -380.46969 0 1470800 -380.46969 -380.46969 0.0084781654 -0.04245591 0.032156478 0.035733928 -380.46969 0 1470900 -380.46969 -380.46969 2.6246375e-05 7.9351313e-05 9.0045191e-05 -9.0657381e-05 -380.46969 0 1471000 -380.46969 -380.46969 1.4591059e-08 2.2380417e-07 -2.695246e-07 8.9493603e-08 -380.46969 0 1471090 -380.46969 -380.46969 1.764087e-08 9.7825701e-09 1.4425929e-08 2.8714111e-08 -380.46969 0 Loop time of 1.85277 on 1 procs for 616 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.469257906 -380.469694919 -380.469694919 Force two-norm initial, final = 0.479794 3.44197e-11 Force max component initial, final = 0.291905 2.50733e-11 Final line search alpha, max atom move = 1 2.50733e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6176 | 1.6176 | 1.6176 | 0.0 | 87.30 Neigh | 0.048484 | 0.048484 | 0.048484 | 0.0 | 2.62 Comm | 0.031731 | 0.031731 | 0.031731 | 0.0 | 1.71 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.04 Other | | 0.154 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 Neighbor list builds = 55 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471090 -380.40457 -380.40457 66.467212 136.87838 -301.26644 363.7897 -380.40457 0 1471100 -380.40496 -380.40496 13.815031 79.521338 87.492437 -125.56868 -380.40496 0 1471200 -380.40509 -380.40509 -3.3103869 -6.3352024 -3.4733806 -0.12257776 -380.40509 0 1471300 -380.40509 -380.40509 2.5221493 3.1720894 1.9407383 2.4536201 -380.40509 0 1471400 -380.40509 -380.40509 0.12311171 0.82908513 0.43407433 -0.89382435 -380.40509 0 1471500 -380.40509 -380.40509 -0.050481391 -0.50176022 0.14502812 0.20528792 -380.40509 0 1471600 -380.40509 -380.40509 -0.018792397 -0.037931072 0.011668269 -0.030114387 -380.40509 0 1471648 -380.40509 -380.40509 -0.074847467 -0.11284091 -0.03629613 -0.075405364 -380.40509 0 Loop time of 1.56939 on 1 procs for 558 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 = -380.404573265 -380.405093927 -380.405093927 Force two-norm initial, final = 0.434147 0.000126115 Force max component initial, final = 0.31772 9.85504e-05 Final line search alpha, max atom move = 1 9.85504e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4153 | 1.4153 | 1.4153 | 0.0 | 90.18 Neigh | 0.047105 | 0.047105 | 0.047105 | 0.0 | 3.00 Comm | 0.024226 | 0.024226 | 0.024226 | 0.0 | 1.54 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.04 Other | | 0.08199 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471648 -380.31905 -380.31905 46.865976 -9.6612495 -241.1925 391.45167 -380.31905 0 1471700 -380.31959 -380.31959 23.163877 7.4739531 18.902232 43.115446 -380.31959 0 1471800 -380.31963 -380.31963 2.9934673 1.2669198 5.6459824 2.0674997 -380.31963 0 1471900 -380.31963 -380.31963 1.1788832 0.95541875 1.5071507 1.0740801 -380.31963 0 1472000 -380.31963 -380.31963 -0.12466573 -0.071179183 -0.096479154 -0.20633885 -380.31963 0 1472100 -380.31963 -380.31963 -0.24501176 -0.082924591 -0.25796602 -0.39414467 -380.31963 0 1472200 -380.31963 -380.31963 0.14563388 0.10472253 0.2091135 0.1230656 -380.31963 0 1472300 -380.31963 -380.31963 0.0060071856 0.0053091724 0.0068589916 0.0058533926 -380.31963 0 1472400 -380.31963 -380.31963 -4.0824801e-07 1.0725301e-05 -1.8930906e-05 6.9808614e-06 -380.31963 0 1472500 -380.31963 -380.31963 -8.688298e-07 -7.4357288e-07 -8.4847225e-07 -1.0144443e-06 -380.31963 0 1472559 -380.31963 -380.31963 -3.107705e-08 -3.5951612e-08 -2.2379168e-08 -3.4900368e-08 -380.31963 0 Loop time of 2.75297 on 1 procs for 911 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 = -380.319046641 -380.319632617 -380.319632617 Force two-norm initial, final = 0.408067 4.83015e-11 Force max component initial, final = 0.341905 3.14036e-11 Final line search alpha, max atom move = 1 3.14036e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4269 | 2.4269 | 2.4269 | 0.0 | 88.16 Neigh | 0.07983 | 0.07983 | 0.07983 | 0.0 | 2.90 Comm | 0.057318 | 0.057318 | 0.057318 | 0.0 | 2.08 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.001183 | 0.001183 | 0.001183 | 0.0 | 0.04 Other | | 0.1875 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1472559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472559 -380.21542 -380.21542 26.60629 -149.50331 -178.96002 408.28219 -380.21542 0 1472600 -380.21607 -380.21607 13.956137 -18.979901 82.33266 -21.484349 -380.21607 0 1472700 -380.21612 -380.21612 -9.8579128 -6.7774862 -12.534013 -10.262239 -380.21612 0 1472800 -380.21612 -380.21612 -0.33887881 0.33410857 0.14737043 -1.4981154 -380.21612 0 1472900 -380.21612 -380.21612 0.11392501 -0.60091784 -0.12482864 1.0675215 -380.21612 0 1473000 -380.21612 -380.21612 0.050802514 0.088285861 -0.13728338 0.20140506 -380.21612 0 1473054 -380.21612 -380.21612 0.011119785 0.021102931 -0.009125891 0.021382314 -380.21612 0 Loop time of 1.74214 on 1 procs for 495 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.215423624 -380.216116905 -380.216116905 Force two-norm initial, final = 0.419028 3.04825e-05 Force max component initial, final = 0.356626 1.86735e-05 Final line search alpha, max atom move = 1 1.86735e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4838 | 1.4838 | 1.4838 | 0.0 | 85.17 Neigh | 0.080124 | 0.080124 | 0.080124 | 0.0 | 4.60 Comm | 0.068673 | 0.068673 | 0.068673 | 0.0 | 3.94 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.03 Other | | 0.1088 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 Neighbor list builds = 83 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473054 -380.09655 -380.09655 9.2585432 -281.56556 -132.08609 441.42727 -380.09655 0 1473100 -380.09752 -380.09752 -46.905959 -75.737229 -20.997868 -43.98278 -380.09752 0 1473200 -380.09755 -380.09755 1.326692 1.0763621 1.1508907 1.7528232 -380.09755 0 1473300 -380.09755 -380.09755 0.22961325 0.69203442 0.24430562 -0.24750029 -380.09755 0 1473400 -380.09755 -380.09755 -0.41016822 -0.37792309 -0.46520136 -0.38738021 -380.09755 0 1473500 -380.09755 -380.09755 -0.0028809143 -0.0074257958 -0.01670488 0.015487933 -380.09755 0 1473600 -380.09755 -380.09755 -0.00087713247 -0.0031470164 -1.4257366e-05 0.0005298763 -380.09755 0 1473700 -380.09755 -380.09755 -6.2103506e-05 -0.00012692894 4.9454725e-05 -0.0001088363 -380.09755 0 1473800 -380.09755 -380.09755 -4.1706604e-07 5.1049332e-06 3.5842125e-06 -9.9403439e-06 -380.09755 0 1473887 -380.09755 -380.09755 1.578007e-08 3.3458193e-08 6.3826097e-09 7.4994067e-09 -380.09755 0 Loop time of 1.66296 on 1 procs for 833 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 = -380.096554236 -380.097549257 -380.097549257 Force two-norm initial, final = 0.48304 3.42072e-11 Force max component initial, final = 0.385595 2.92335e-11 Final line search alpha, max atom move = 1 2.92335e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4989 | 1.4989 | 1.4989 | 0.0 | 90.14 Neigh | 0.033318 | 0.033318 | 0.033318 | 0.0 | 2.00 Comm | 0.033065 | 0.033065 | 0.033065 | 0.0 | 1.99 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.05 Other | | 0.09662 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1473887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473887 -379.96577 -379.96577 -15.055092 -422.7022 -107.42006 484.95699 -379.96577 0 1473900 -379.96709 -379.96709 -21.64731 -17.598977 -24.946482 -22.396471 -379.96709 0 1474000 -379.9673 -379.9673 -21.56528 -24.502561 0.32643869 -40.519718 -379.9673 0 1474100 -379.9673 -379.9673 -0.31369745 -0.21525796 -0.28936449 -0.4364699 -379.9673 0 1474200 -379.9673 -379.9673 -0.11513464 -0.63409694 -0.18841592 0.47710893 -379.9673 0 1474300 -379.9673 -379.9673 0.0010013859 0.040573779 0.014222668 -0.05179229 -379.9673 0 1474400 -379.9673 -379.9673 0.0011115804 0.0012196858 0.00025936133 0.0018556939 -379.9673 0 1474500 -379.9673 -379.9673 3.6285059e-06 -2.1827442e-05 9.6958919e-06 2.3017068e-05 -379.9673 0 1474600 -379.9673 -379.9673 -2.2756699e-07 8.9381935e-06 -1.4257058e-05 4.6361636e-06 -379.9673 0 1474700 -379.9673 -379.9673 -8.3222658e-09 -6.2232772e-08 -4.7735833e-08 8.5001808e-08 -379.9673 0 1474800 -379.9673 -379.9673 1.6894844e-09 2.8683578e-09 5.9441385e-10 1.6056816e-09 -379.9673 0 1474826 -379.9673 -379.9673 -2.46019e-10 -2.8840441e-09 1.0343361e-09 1.1116511e-09 -379.9673 0 Loop time of 2.05228 on 1 procs for 939 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 = -379.965771391 -379.967301069 -379.967301069 Force two-norm initial, final = 0.584614 3.15912e-12 Force max component initial, final = 0.423636 2.52022e-12 Final line search alpha, max atom move = 1 2.52022e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.803 | 1.803 | 1.803 | 0.0 | 87.85 Neigh | 0.050401 | 0.050401 | 0.050401 | 0.0 | 2.46 Comm | 0.055409 | 0.055409 | 0.055409 | 0.0 | 2.70 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.05 Other | | 0.1423 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 1474826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474826 -379.82808 -379.82808 4.9319007 -449.80525 -58.837707 523.43866 -379.82808 0 1474900 -379.83021 -379.83021 -2.232267 -8.4986461 0.017592117 1.7842529 -379.83021 0 1475000 -379.83023 -379.83023 -0.70544379 -0.50687637 -1.8811101 0.27165505 -379.83023 0 1475100 -379.83023 -379.83023 0.009803981 0.038651925 0.17941549 -0.18865547 -379.83023 0 1475200 -379.83023 -379.83023 0.12497689 0.10359818 0.1282409 0.1430916 -379.83023 0 1475300 -379.83023 -379.83023 1.772417e-05 2.3971093e-05 2.2673223e-05 6.5281948e-06 -379.83023 0 1475346 -379.83023 -379.83023 9.4263902e-08 1.2284099e-06 -4.800975e-07 -4.6552068e-07 -379.83023 0 Loop time of 1.00407 on 1 procs for 520 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.828084503 -379.830228908 -379.830228908 Force two-norm initial, final = 0.624763 1.22626e-09 Force max component initial, final = 0.457272 1.07356e-09 Final line search alpha, max atom move = 1 1.07356e-09 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8692 | 0.8692 | 0.8692 | 0.0 | 86.57 Neigh | 0.04686 | 0.04686 | 0.04686 | 0.0 | 4.67 Comm | 0.023295 | 0.023295 | 0.023295 | 0.0 | 2.32 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.06 Other | | 0.06401 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 1475346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475346 -379.69137 -379.69137 71.474771 -358.67297 15.460031 557.63725 -379.69137 0 1475400 -379.69399 -379.69399 6.8174209 -45.414504 37.556569 28.310197 -379.69399 0 1475500 -379.69408 -379.69408 0.19824059 0.17908291 4.3201766 -3.9045377 -379.69408 0 1475600 -379.69409 -379.69409 -0.39900056 -0.080229212 -1.1412211 0.024448636 -379.69409 0 1475700 -379.69409 -379.69409 1.0893544 0.84355551 0.65866809 1.7658396 -379.69409 0 1475800 -379.69409 -379.69409 0.0050507221 0.016773469 0.015905188 -0.017526491 -379.69409 0 1475900 -379.69409 -379.69409 0.0050847037 0.010744168 0.0036703954 0.00083954827 -379.69409 0 1476000 -379.69409 -379.69409 0.00014214494 0.00012717276 0.00021059583 8.8666223e-05 -379.69409 0 1476100 -379.69409 -379.69409 1.1383275e-07 8.2159097e-08 1.0165041e-06 -7.5716492e-07 -379.69409 0 1476125 -379.69409 -379.69409 2.1502626e-07 1.2038914e-07 3.1953413e-07 2.051555e-07 -379.69409 0 Loop time of 2.30362 on 1 procs for 779 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.691367985 -379.694086661 -379.694086661 Force two-norm initial, final = 0.604602 3.69299e-10 Force max component initial, final = 0.48719 2.79185e-10 Final line search alpha, max atom move = 1 2.79185e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9175 | 1.9175 | 1.9175 | 0.0 | 83.24 Neigh | 0.1805 | 0.1805 | 0.1805 | 0.0 | 7.84 Comm | 0.041443 | 0.041443 | 0.041443 | 0.0 | 1.80 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.04 Other | | 0.163 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 118 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476125 -379.56507 -379.56507 150.48434 -225.17588 89.742301 586.88658 -379.56507 0 1476200 -379.56816 -379.56816 -24.813926 8.2934172 -51.821058 -30.914139 -379.56816 0 1476300 -379.5682 -379.5682 -0.90119754 3.5051903 -1.7996222 -4.4091607 -379.5682 0 1476400 -379.5682 -379.5682 0.0026833595 0.14328828 -0.30224283 0.16700462 -379.5682 0 1476500 -379.5682 -379.5682 0.0086657676 0.026786942 -0.026343842 0.025554202 -379.5682 0 1476600 -379.5682 -379.5682 -5.274808e-05 0.0018644101 -0.001415099 -0.00060755541 -379.5682 0 1476700 -379.5682 -379.5682 -2.4151352e-05 -0.0013152114 -0.00016824526 0.0014110026 -379.5682 0 1476780 -379.5682 -379.5682 2.1175586e-06 3.6085276e-05 -4.5970782e-05 1.6238182e-05 -379.5682 0 Loop time of 2.18367 on 1 procs for 655 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.565072668 -379.568202224 -379.568202224 Force two-norm initial, final = 0.582791 5.42365e-08 Force max component initial, final = 0.512835 4.01768e-08 Final line search alpha, max atom move = 1 4.01768e-08 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8794 | 1.8794 | 1.8794 | 0.0 | 86.07 Neigh | 0.10549 | 0.10549 | 0.10549 | 0.0 | 4.83 Comm | 0.031105 | 0.031105 | 0.031105 | 0.0 | 1.42 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.01 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.03 Other | | 0.1668 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 1476780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476780 -379.45793 -379.45793 213.63089 -113.90904 150.87352 603.92819 -379.45793 0 1476800 -379.46073 -379.46073 -187.70511 -210.12624 -182.41182 -170.57729 -379.46073 0 1476900 -379.46114 -379.46114 5.8362576 5.9974357 17.017227 -5.5058901 -379.46114 0 1477000 -379.46114 -379.46114 2.0578278 2.5069127 1.3991437 2.2674271 -379.46114 0 1477100 -379.46114 -379.46114 0.48795782 0.87854864 0.64282298 -0.057498169 -379.46114 0 1477200 -379.46114 -379.46114 0.037127736 0.032281507 -0.0091043954 0.088206096 -379.46114 0 1477300 -379.46114 -379.46114 0.0025625814 0.0038739189 0.0031205541 0.00069327125 -379.46114 0 1477400 -379.46114 -379.46114 -2.5053587e-05 0.00010914007 -3.9606379e-05 -0.00014469445 -379.46114 0 1477500 -379.46114 -379.46114 5.1465355e-05 6.4404255e-05 6.1967747e-05 2.8024063e-05 -379.46114 0 1477582 -379.46114 -379.46114 2.8897828e-08 5.8613841e-08 5.8555444e-08 -3.0475801e-08 -379.46114 0 Loop time of 2.63469 on 1 procs for 802 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 = -379.457925501 -379.461144453 -379.461144453 Force two-norm initial, final = 0.578467 1.39977e-10 Force max component initial, final = 0.527875 5.12577e-11 Final line search alpha, max atom move = 1 5.12577e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2225 | 2.2225 | 2.2225 | 0.0 | 84.36 Neigh | 0.12655 | 0.12655 | 0.12655 | 0.0 | 4.80 Comm | 0.0877 | 0.0877 | 0.0877 | 0.0 | 3.33 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.01 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.04 Other | | 0.1967 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 1477582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477582 -379.37523 -379.37523 209.05206 -135.74927 188.96007 573.9454 -379.37523 0 1477600 -379.37742 -379.37742 215.73099 367.16102 247.30422 32.72772 -379.37742 0 1477700 -379.37788 -379.37788 3.2266002 6.8392293 5.6152336 -2.7746624 -379.37788 0 1477800 -379.37789 -379.37789 -2.2413524 -4.1757941 0.55781417 -3.1060773 -379.37789 0 1477900 -379.37789 -379.37789 0.3839846 -1.1423003 0.19445553 2.0997986 -379.37789 0 1478000 -379.37789 -379.37789 0.11683181 0.053543488 0.13142263 0.1655293 -379.37789 0 1478100 -379.37789 -379.37789 0.0050847572 0.025992315 0.0026709516 -0.013408995 -379.37789 0 1478200 -379.37789 -379.37789 0.00016635652 0.00027869846 0.000886013 -0.00066564191 -379.37789 0 1478300 -379.37789 -379.37789 6.3985804e-05 8.9876751e-05 8.1867102e-05 2.0213559e-05 -379.37789 0 1478400 -379.37789 -379.37789 -5.5931813e-07 -3.2476487e-07 -4.8147813e-07 -8.7171138e-07 -379.37789 0 1478500 -379.37789 -379.37789 3.5710753e-10 1.1313058e-09 -3.6565447e-09 3.5965615e-09 -379.37789 0 1478511 -379.37789 -379.37789 4.1030155e-09 6.1711423e-09 2.5963568e-09 3.5415475e-09 -379.37789 0 Loop time of 2.49899 on 1 procs for 929 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 = -379.375230946 -379.377887036 -379.377887036 Force two-norm initial, final = 0.55949 6.78029e-12 Force max component initial, final = 0.501855 5.39884e-12 Final line search alpha, max atom move = 1 5.39884e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2332 | 2.2332 | 2.2332 | 0.0 | 89.36 Neigh | 0.043759 | 0.043759 | 0.043759 | 0.0 | 1.75 Comm | 0.054158 | 0.054158 | 0.054158 | 0.0 | 2.17 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.0011287 | 0.0011287 | 0.0011287 | 0.0 | 0.05 Other | | 0.1665 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 1478511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478511 -379.31607 -379.31607 121.33989 -302.33627 194.07332 472.2826 -379.31607 0 1478600 -379.31761 -379.31761 -8.8023994 4.4113887 -21.077986 -9.7406013 -379.31761 0 1478700 -379.31764 -379.31764 0.73260165 -1.6994303 0.30024892 3.5969863 -379.31764 0 1478800 -379.31764 -379.31764 0.58494114 0.32055034 -0.25615491 1.690428 -379.31764 0 1478900 -379.31764 -379.31764 0.40529888 0.61501189 0.33464871 0.26623602 -379.31764 0 1479000 -379.31764 -379.31764 0.021499683 -0.03940004 0.011770191 0.092128898 -379.31764 0 1479100 -379.31764 -379.31764 -0.0089322615 -0.013946817 -0.016910337 0.0040603701 -379.31764 0 1479200 -379.31764 -379.31764 0.0036821459 0.0035085809 0.018855644 -0.011317788 -379.31764 0 1479211 -379.31764 -379.31764 0.0064726014 0.013554096 0.0066836439 -0.00081993531 -379.31764 0 Loop time of 1.97929 on 1 procs for 700 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 = -379.316069312 -379.317641531 -379.317641531 Force two-norm initial, final = 0.527641 1.95445e-05 Force max component initial, final = 0.413119 1.18624e-05 Final line search alpha, max atom move = 1 1.18624e-05 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6572 | 1.6572 | 1.6572 | 0.0 | 83.73 Neigh | 0.094617 | 0.094617 | 0.094617 | 0.0 | 4.78 Comm | 0.036226 | 0.036226 | 0.036226 | 0.0 | 1.83 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 0.05 Other | | 0.1902 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35826 ave 35826 max 35826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35826 Ave neighs/atom = 308.845 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 : 1479211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479211 -379.27845 -379.27845 85.807541 -270.87185 154.89464 373.39984 -379.27845 0 1479300 -379.27929 -379.27929 2.9192698 4.5316677 4.3097537 -0.083612034 -379.27929 0 1479400 -379.2793 -379.2793 -0.098075685 -0.24921425 -1.075447 1.0304342 -379.2793 0 1479500 -379.2793 -379.2793 -0.08046793 -0.83317328 0.2891342 0.30263529 -379.2793 0 1479600 -379.2793 -379.2793 -0.011140744 -0.012019493 -0.010457861 -0.010944879 -379.2793 0 1479700 -379.2793 -379.2793 -2.7565479e-05 1.0273785e-05 -3.9092484e-05 -5.387774e-05 -379.2793 0 1479773 -379.2793 -379.2793 -1.9557818e-05 -1.7649121e-05 -1.7241122e-05 -2.3783211e-05 -379.2793 0 Loop time of 1.66255 on 1 procs for 562 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 = -379.278451077 -379.279297549 -379.279297549 Force two-norm initial, final = 0.42996 3.21098e-08 Force max component initial, final = 0.326716 2.0808e-08 Final line search alpha, max atom move = 1 2.0808e-08 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4355 | 1.4355 | 1.4355 | 0.0 | 86.34 Neigh | 0.069034 | 0.069034 | 0.069034 | 0.0 | 4.15 Comm | 0.028399 | 0.028399 | 0.028399 | 0.0 | 1.71 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.04 Other | | 0.1287 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 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 : 1479773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479773 -379.26422 -379.26422 78.238749 -82.767251 66.676095 250.8074 -379.26422 0 1479800 -379.26448 -379.26448 7.3783425 4.6768101 -1.0157985 18.474016 -379.26448 0 1479900 -379.26453 -379.26453 1.2147241 2.5819551 2.116454 -1.0542366 -379.26453 0 1480000 -379.26454 -379.26454 0.12795123 0.1413247 -0.84439571 1.0869247 -379.26454 0 1480100 -379.26454 -379.26454 0.072090696 -0.24851467 0.20162017 0.26316659 -379.26454 0 1480200 -379.26454 -379.26454 -0.00011693798 0.00065181892 -0.0015007299 0.00049809705 -379.26454 0 1480300 -379.26454 -379.26454 -4.8776288e-05 -8.8050588e-05 -6.4596552e-05 6.3182767e-06 -379.26454 0 1480400 -379.26454 -379.26454 2.2672314e-09 8.1460463e-10 1.0026539e-08 -4.0394494e-09 -379.26454 0 1480500 -379.26454 -379.26454 -4.7443002e-09 6.3482301e-09 -1.1843656e-08 -8.7374749e-09 -379.26454 0 1480577 -379.26454 -379.26454 2.9996553e-09 2.4403824e-09 -5.0245016e-10 7.0610337e-09 -379.26454 0 Loop time of 2.30138 on 1 procs for 804 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 = -379.264223412 -379.26453553 -379.26453553 Force two-norm initial, final = 0.240542 6.83364e-12 Force max component initial, final = 0.219499 6.17937e-12 Final line search alpha, max atom move = 1 6.17937e-12 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9478 | 1.9478 | 1.9478 | 0.0 | 84.64 Neigh | 0.096058 | 0.096058 | 0.096058 | 0.0 | 4.17 Comm | 0.064173 | 0.064173 | 0.064173 | 0.0 | 2.79 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0010343 | 0.0010343 | 0.0010343 | 0.0 | 0.04 Other | | 0.1921 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 1480577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480577 -379.27413 -379.27413 48.526394 119.75407 -45.41698 71.242095 -379.27413 0 1480600 -379.27417 -379.27417 0.69606339 -8.4163853 3.9824392 6.5221362 -379.27417 0 1480700 -379.27418 -379.27418 -4.8429079 2.6997245 -4.8879864 -12.340462 -379.27418 0 1480800 -379.27419 -379.27419 -0.39742093 0.39094621 -0.26630706 -1.316902 -379.27419 0 1480900 -379.27419 -379.27419 0.018134271 0.017183405 0.04668716 -0.009467753 -379.27419 0 1480977 -379.27419 -379.27419 0.011185152 -0.0022689998 0.010889625 0.02493483 -379.27419 0 Loop time of 1.18586 on 1 procs for 400 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 = -379.274128764 -379.274187945 -379.274187945 Force two-norm initial, final = 0.129353 2.60034e-05 Force max component initial, final = 0.104821 2.18257e-05 Final line search alpha, max atom move = 1 2.18257e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0529 | 1.0529 | 1.0529 | 0.0 | 88.79 Neigh | 0.037421 | 0.037421 | 0.037421 | 0.0 | 3.16 Comm | 0.032443 | 0.032443 | 0.032443 | 0.0 | 2.74 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.04 Other | | 0.06244 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35826 ave 35826 max 35826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35826 Ave neighs/atom = 308.845 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 : 1480977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480977 -379.30669 -379.30669 -7.0708466 264.55849 -133.84903 -151.92201 -379.30669 0 1481000 -379.30699 -379.30699 10.338868 10.568711 12.360376 8.087516 -379.30699 0 1481100 -379.30703 -379.30703 1.155643 1.8575779 -3.5500503 5.1594014 -379.30703 0 1481200 -379.30703 -379.30703 5.9456279 5.4567584 10.085151 2.2949744 -379.30703 0 1481300 -379.30704 -379.30704 1.1355043 2.6373701 1.6494688 -0.88032592 -379.30704 0 1481400 -379.30704 -379.30704 0.10348509 0.023546716 0.089020188 0.19788835 -379.30704 0 1481500 -379.30704 -379.30704 -0.078980297 -0.10823705 -0.16821605 0.039512209 -379.30704 0 1481600 -379.30704 -379.30704 -0.0014514108 -0.0047883528 -0.020826885 0.021261005 -379.30704 0 1481700 -379.30704 -379.30704 -0.00032289788 -0.00039201612 -0.00040494307 -0.00017173445 -379.30704 0 1481800 -379.30704 -379.30704 1.070433e-08 -3.7908642e-06 -4.1172996e-06 7.9402768e-06 -379.30704 0 1481869 -379.30704 -379.30704 -1.2833582e-08 2.3127702e-09 -1.2960112e-08 -2.7853403e-08 -379.30704 0 Loop time of 2.20036 on 1 procs for 892 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 = -379.30669447 -379.307035914 -379.307035914 Force two-norm initial, final = 0.294965 2.75891e-11 Force max component initial, final = 0.231578 2.43825e-11 Final line search alpha, max atom move = 1 2.43825e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8791 | 1.8791 | 1.8791 | 0.0 | 85.40 Neigh | 0.10582 | 0.10582 | 0.10582 | 0.0 | 4.81 Comm | 0.044082 | 0.044082 | 0.044082 | 0.0 | 2.00 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0011678 | 0.0011678 | 0.0011678 | 0.0 | 0.05 Other | | 0.17 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 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 : 1481869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481869 -379.36074 -379.36074 -97.301843 273.3187 -167.59037 -397.63386 -379.36074 0 1481900 -379.36188 -379.36188 -25.553286 -63.14761 -46.350206 32.837958 -379.36188 0 1482000 -379.36208 -379.36208 -3.6359942 -5.881062 -10.851861 5.8249402 -379.36208 0 1482100 -379.36208 -379.36208 1.4391923 1.0758206 1.8370704 1.4046861 -379.36208 0 1482200 -379.36208 -379.36208 -0.21726361 -0.28441752 -0.11847804 -0.24889528 -379.36208 0 1482300 -379.36208 -379.36208 5.8373095e-05 -0.00041599517 0.00077952376 -0.00018840931 -379.36208 0 1482400 -379.36208 -379.36208 1.8251853e-05 -0.00013436713 0.00013910497 5.0017726e-05 -379.36208 0 1482500 -379.36208 -379.36208 -1.5755856e-05 -7.4914256e-06 -9.5007387e-06 -3.0275405e-05 -379.36208 0 1482590 -379.36208 -379.36208 5.9792608e-09 2.8935313e-07 1.0949386e-07 -3.8090921e-07 -379.36208 0 Loop time of 2.20069 on 1 procs for 721 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 = -379.360742415 -379.362082286 -379.362082286 Force two-norm initial, final = 0.45521 4.58232e-10 Force max component initial, final = 0.348032 3.33418e-10 Final line search alpha, max atom move = 1 3.33418e-10 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8705 | 1.8705 | 1.8705 | 0.0 | 85.00 Neigh | 0.09668 | 0.09668 | 0.09668 | 0.0 | 4.39 Comm | 0.06029 | 0.06029 | 0.06029 | 0.0 | 2.74 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.04 Other | | 0.1722 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 1482590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482590 -379.43925 -379.43925 -250.0088 73.892555 -163.58917 -660.32979 -379.43925 0 1482600 -379.44141 -379.44141 95.668537 418.66891 366.9064 -498.56969 -379.44141 0 1482700 -379.44247 -379.44247 -2.6896679 16.785983 4.6022545 -29.457241 -379.44247 0 1482800 -379.44257 -379.44257 10.103746 18.66687 15.78659 -4.142221 -379.44257 0 1482900 -379.44258 -379.44258 4.4159672 8.8452257 7.869542 -3.466866 -379.44258 0 1483000 -379.44259 -379.44259 0.67404385 0.9526867 1.3448153 -0.27537044 -379.44259 0 1483100 -379.44259 -379.44259 0.014663029 -0.21566978 0.027903708 0.23175516 -379.44259 0 1483200 -379.44259 -379.44259 -0.0074854579 -0.0008565322 -0.010917449 -0.010682392 -379.44259 0 1483300 -379.44259 -379.44259 -3.0767696e-05 -0.0003652609 0.00026525312 7.7046927e-06 -379.44259 0 1483400 -379.44259 -379.44259 -1.6831739e-05 -1.4436253e-05 -1.9893648e-05 -1.6165318e-05 -379.44259 0 1483500 -379.44259 -379.44259 -4.9530314e-09 -1.0124134e-08 -1.4568476e-09 -3.2781122e-09 -379.44259 0 1483542 -379.44259 -379.44259 3.0003612e-10 -4.4042639e-10 1.0416781e-09 2.9885661e-10 -379.44259 0 Loop time of 2.87478 on 1 procs for 952 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 = -379.439254672 -379.442586582 -379.442586582 Force two-norm initial, final = 0.614994 2.58021e-12 Force max component initial, final = 0.577812 9.11143e-13 Final line search alpha, max atom move = 1 9.11143e-13 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1185 | 2.1185 | 2.1185 | 0.0 | 73.69 Neigh | 0.41163 | 0.41163 | 0.41163 | 0.0 | 14.32 Comm | 0.11963 | 0.11963 | 0.11963 | 0.0 | 4.16 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.01 Modify | 0.0011861 | 0.0011861 | 0.0011861 | 0.0 | 0.04 Other | | 0.2236 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 328 Dangerous builds = 230 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1483542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483542 -379.5477 -379.5477 -314.86234 -2.871342 -133.78191 -807.93378 -379.5477 0 1483600 -379.55217 -379.55217 77.217442 95.502899 35.371915 100.77751 -379.55217 0 1483700 -379.5524 -379.5524 0.1855028 0.72604103 2.1079056 -2.2774383 -379.5524 0 1483800 -379.5524 -379.5524 -0.18199347 -0.13329072 -0.074509163 -0.33818052 -379.5524 0 1483900 -379.5524 -379.5524 -0.011056965 0.059255645 -0.043005325 -0.049421214 -379.5524 0 1484000 -379.5524 -379.5524 -0.00020275787 -2.7850511e-05 4.5438472e-05 -0.00062586158 -379.5524 0 1484005 -379.5524 -379.5524 0.00043236521 0.00035748092 -0.00012337592 0.0010629906 -379.5524 0 Loop time of 1.23468 on 1 procs for 463 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 = -379.547697561 -379.552402825 -379.552402825 Force two-norm initial, final = 0.738415 1.73421e-06 Force max component initial, final = 0.706642 9.29737e-07 Final line search alpha, max atom move = 1 9.29737e-07 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0361 | 1.0361 | 1.0361 | 0.0 | 83.92 Neigh | 0.088689 | 0.088689 | 0.088689 | 0.0 | 7.18 Comm | 0.023785 | 0.023785 | 0.023785 | 0.0 | 1.93 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.04 Other | | 0.08542 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484005 -379.68299 -379.68299 -250.0322 130.56435 -80.479935 -800.181 -379.68299 0 1484100 -379.68738 -379.68738 1.3428645 -1.0417379 -4.513401 9.5837325 -379.68738 0 1484200 -379.6874 -379.6874 -0.4745002 0.44168387 -2.3919967 0.52681225 -379.6874 0 1484300 -379.6874 -379.6874 0.23284727 0.28827454 0.15423583 0.25603145 -379.6874 0 1484400 -379.6874 -379.6874 -0.00026972554 -0.0010537488 0.00038731241 -0.00014274027 -379.6874 0 1484500 -379.6874 -379.6874 -5.8879659e-05 2.6150482e-05 -6.8295771e-05 -0.00013449369 -379.6874 0 1484600 -379.6874 -379.6874 -4.8576298e-07 -1.0274901e-07 5.4553714e-07 -1.9000771e-06 -379.6874 0 1484700 -379.6874 -379.6874 -3.2067835e-08 -5.7166074e-08 -3.9260107e-08 2.2267455e-10 -379.6874 0 1484712 -379.6874 -379.6874 2.8185499e-10 -3.4459156e-09 -4.3835595e-09 8.6750401e-09 -379.6874 0 Loop time of 1.32025 on 1 procs for 707 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 = -379.682988112 -379.687402103 -379.687402103 Force two-norm initial, final = 0.737575 1.09208e-11 Force max component initial, final = 0.699503 7.58426e-12 Final line search alpha, max atom move = 1 7.58426e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1551 | 1.1551 | 1.1551 | 0.0 | 87.49 Neigh | 0.047069 | 0.047069 | 0.047069 | 0.0 | 3.57 Comm | 0.030941 | 0.030941 | 0.030941 | 0.0 | 2.34 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.05 Other | | 0.08629 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 1484712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484712 -379.83362 -379.83362 -128.60878 328.10517 -9.945541 -703.98596 -379.83362 0 1484800 -379.83696 -379.83696 -18.56096 19.131838 13.545437 -88.360154 -379.83696 0 1484900 -379.837 -379.837 -0.22403899 -0.09309951 0.66502139 -1.2440388 -379.837 0 1485000 -379.837 -379.837 0.7961158 0.99342273 1.5275251 -0.1326004 -379.837 0 1485100 -379.837 -379.837 -0.11343625 1.4329925 -1.0207132 -0.75258803 -379.837 0 1485200 -379.837 -379.837 -0.00096566637 0.0078292069 -0.0046280223 -0.0060981837 -379.837 0 1485300 -379.837 -379.837 0.0055185565 0.0085539652 0.0084720902 -0.00047038573 -379.837 0 1485400 -379.837 -379.837 0.0010156383 -5.1839059e-05 0.0013680216 0.0017307325 -379.837 0 1485500 -379.837 -379.837 2.6365058e-08 -1.9081897e-06 -2.6919286e-07 2.2564777e-06 -379.837 0 1485600 -379.837 -379.837 5.8217336e-09 -4.3844827e-08 2.7185246e-08 3.4124782e-08 -379.837 0 1485612 -379.837 -379.837 -3.8825739e-09 1.6503764e-09 -6.5865544e-09 -6.7115438e-09 -379.837 0 Loop time of 2.46728 on 1 procs for 900 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.833620192 -379.836997479 -379.836997479 Force two-norm initial, final = 0.703051 1.10014e-11 Force max component initial, final = 0.615178 5.86599e-12 Final line search alpha, max atom move = 1 5.86599e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1205 | 2.1205 | 2.1205 | 0.0 | 85.94 Neigh | 0.10587 | 0.10587 | 0.10587 | 0.0 | 4.29 Comm | 0.062274 | 0.062274 | 0.062274 | 0.0 | 2.52 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 0.04 Other | | 0.1775 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 1485612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485612 -379.98643 -379.98643 -14.482689 479.141 64.073339 -586.66241 -379.98643 0 1485700 -379.98876 -379.98876 2.3268746 -1.1686465 1.9160903 6.2331801 -379.98876 0 1485800 -379.98877 -379.98877 0.31282927 0.73386577 0.63721591 -0.43259388 -379.98877 0 1485900 -379.98877 -379.98877 0.037699679 0.034533905 0.066860972 0.011704159 -379.98877 0 1486000 -379.98877 -379.98877 0.00023151071 0.00037231667 0.00024424137 7.7974078e-05 -379.98877 0 1486100 -379.98877 -379.98877 7.7217166e-06 2.8750949e-06 3.2160683e-06 1.7073987e-05 -379.98877 0 1486180 -379.98877 -379.98877 2.1935085e-08 5.9249863e-08 2.1303322e-08 -1.474793e-08 -379.98877 0 Loop time of 1.24177 on 1 procs for 568 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 = -379.986433089 -379.98876695 -379.98876695 Force two-norm initial, final = 0.683427 7.35915e-11 Force max component initial, final = 0.512549 5.17432e-11 Final line search alpha, max atom move = 1 5.17432e-11 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0726 | 1.0726 | 1.0726 | 0.0 | 86.37 Neigh | 0.051775 | 0.051775 | 0.051775 | 0.0 | 4.17 Comm | 0.024248 | 0.024248 | 0.024248 | 0.0 | 1.95 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.05 Other | | 0.0925 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 1486180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486180 -380.13085 -380.13085 27.248697 479.11656 113.42548 -510.79595 -380.13085 0 1486200 -380.13227 -380.13227 -107.65734 -119.45284 -84.369196 -119.14998 -380.13227 0 1486300 -380.13243 -380.13243 11.671952 24.499777 -23.273772 33.789851 -380.13243 0 1486400 -380.13243 -380.13243 -2.3571876 -3.1839473 -1.3073971 -2.5802184 -380.13243 0 1486500 -380.13243 -380.13243 0.46066338 -0.28241854 0.54999082 1.1144179 -380.13243 0 1486600 -380.13244 -380.13244 0.0030991147 0.039816027 0.0059649785 -0.036483661 -380.13244 0 1486700 -380.13244 -380.13244 -0.0014337255 -0.00072914256 -0.00024381721 -0.0033282167 -380.13244 0 1486800 -380.13244 -380.13244 2.4082814e-05 5.9197978e-05 7.4254205e-05 -6.1203741e-05 -380.13244 0 1486900 -380.13244 -380.13244 2.6002065e-07 1.1183478e-06 1.5187401e-06 -1.857026e-06 -380.13244 0 1486990 -380.13244 -380.13244 -3.0102552e-09 1.9495902e-08 -5.8464803e-09 -2.2680187e-08 -380.13244 0 Loop time of 2.1599 on 1 procs for 810 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 = -380.130849904 -380.132435054 -380.132435054 Force two-norm initial, final = 0.634298 3.45943e-11 Force max component initial, final = 0.446236 1.98193e-11 Final line search alpha, max atom move = 1 1.98193e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8107 | 1.8107 | 1.8107 | 0.0 | 83.83 Neigh | 0.1773 | 0.1773 | 0.1773 | 0.0 | 8.21 Comm | 0.037156 | 0.037156 | 0.037156 | 0.0 | 1.72 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.04 Other | | 0.1336 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 124 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486990 -380.26093 -380.26093 -14.462603 327.23833 138.23842 -508.86455 -380.26093 0 1487000 -380.26178 -380.26178 -8.7606232 108.48231 0.83206529 -135.59624 -380.26178 0 1487100 -380.26211 -380.26211 -0.69872895 -4.453243 1.3080616 1.0489946 -380.26211 0 1487200 -380.26211 -380.26211 6.240888 4.1469681 7.6752173 6.9004787 -380.26211 0 1487300 -380.26211 -380.26211 -2.3176482 -2.3907096 -2.2827797 -2.2794553 -380.26211 0 1487400 -380.26211 -380.26211 -0.10036189 -0.092020409 -0.10593835 -0.10312692 -380.26211 0 1487500 -380.26211 -380.26211 -0.12074776 0.0012557827 -0.21937965 -0.1441194 -380.26211 0 1487596 -380.26211 -380.26211 -0.006420882 -0.01203462 -0.0032021974 -0.0040258284 -380.26211 0 Loop time of 1.55037 on 1 procs for 606 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.260933635 -380.262112725 -380.262112725 Force two-norm initial, final = 0.553257 1.25144e-05 Force max component initial, final = 0.444544 1.05106e-05 Final line search alpha, max atom move = 1 1.05106e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3792 | 1.3792 | 1.3792 | 0.0 | 88.96 Neigh | 0.035652 | 0.035652 | 0.035652 | 0.0 | 2.30 Comm | 0.038677 | 0.038677 | 0.038677 | 0.0 | 2.49 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.01 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.05 Other | | 0.09595 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 1487596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487596 -380.37343 -380.37343 -55.173862 176.8047 185.43597 -527.76226 -380.37343 0 1487600 -380.37404 -380.37404 252.89996 232.90436 349.61635 176.17918 -380.37404 0 1487700 -380.37441 -380.37441 -19.938029 -20.497791 -3.8596411 -35.456655 -380.37441 0 1487800 -380.37444 -380.37444 7.4335879 5.7155658 8.6215934 7.9636044 -380.37444 0 1487900 -380.37444 -380.37444 0.18337211 0.22984149 0.16986772 0.15040713 -380.37444 0 1488000 -380.37444 -380.37444 0.0027911072 -0.00018074822 -0.0043675159 0.012921586 -380.37444 0 1488100 -380.37444 -380.37444 0.0011469616 0.0016026585 0.00054553502 0.0012926913 -380.37444 0 1488200 -380.37444 -380.37444 0.00083129062 0.0012342261 0.00079587755 0.00046376821 -380.37444 0 1488300 -380.37444 -380.37444 4.7181071e-07 -6.8386278e-06 -1.8142608e-05 2.6396668e-05 -380.37444 0 1488396 -380.37444 -380.37444 -1.9627016e-09 -2.2872822e-08 1.2384748e-09 1.5746243e-08 -380.37444 0 Loop time of 1.61452 on 1 procs for 800 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 = -380.3734327 -380.374437309 -380.374437309 Force two-norm initial, final = 0.520719 2.61528e-11 Force max component initial, final = 0.461038 1.99768e-11 Final line search alpha, max atom move = 1 1.99768e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3317 | 1.3317 | 1.3317 | 0.0 | 82.48 Neigh | 0.1384 | 0.1384 | 0.1384 | 0.0 | 8.57 Comm | 0.0508 | 0.0508 | 0.0508 | 0.0 | 3.15 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.05 Other | | 0.09265 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 Neighbor list builds = 195 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488396 -380.46563 -380.46563 -73.9222 34.732512 246.17352 -502.67264 -380.46563 0 1488400 -380.46597 -380.46597 -184.71204 238.4073 -217.23308 -575.31033 -380.46597 0 1488500 -380.4665 -380.4665 -1.7169905 -11.95372 -2.3611339 9.1638822 -380.4665 0 1488600 -380.4665 -380.4665 0.34588886 -0.30537982 -0.04676529 1.3898117 -380.4665 0 1488700 -380.4665 -380.4665 -0.025331458 -0.22802062 -0.16239662 0.31442286 -380.4665 0 1488800 -380.4665 -380.4665 0.040148356 -0.062283844 0.25459823 -0.071869317 -380.4665 0 1488900 -380.4665 -380.4665 0.00040639954 0.0062846197 -0.0066304429 0.0015650218 -380.4665 0 1489000 -380.4665 -380.4665 0.00022286236 -0.00039327236 0.00076149854 0.00030036088 -380.4665 0 1489100 -380.4665 -380.4665 -1.5159366e-08 -5.0772032e-06 -4.3762618e-06 9.4079869e-06 -380.4665 0 1489200 -380.4665 -380.4665 -6.6011697e-08 7.4482708e-08 -9.4964183e-08 -1.7755362e-07 -380.4665 0 1489300 -380.4665 -380.4665 -1.1569667e-09 -4.9069555e-10 4.3890469e-09 -7.3692513e-09 -380.4665 0 Loop time of 2.71858 on 1 procs for 904 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.465632471 -380.46649862 -380.46649862 Force two-norm initial, final = 0.496392 7.62572e-12 Force max component initial, final = 0.439095 6.43866e-12 Final line search alpha, max atom move = 1 6.43866e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3656 | 2.3656 | 2.3656 | 0.0 | 87.01 Neigh | 0.10714 | 0.10714 | 0.10714 | 0.0 | 3.94 Comm | 0.067018 | 0.067018 | 0.067018 | 0.0 | 2.47 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.0010269 | 0.0010269 | 0.0010269 | 0.0 | 0.04 Other | | 0.1776 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35982 ave 35982 max 35982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35982 Ave neighs/atom = 310.19 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 : 1489300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489300 -380.53494 -380.53494 -77.082025 -104.20867 301.00229 -428.03969 -380.53494 0 1489400 -380.53559 -380.53559 8.868383 8.8594062 5.1322866 12.613456 -380.53559 0 1489500 -380.53559 -380.53559 1.4606945 1.6457002 2.1210858 0.61529746 -380.53559 0 1489600 -380.5356 -380.5356 2.0055839 2.2240649 2.3067037 1.485983 -380.5356 0 1489700 -380.5356 -380.5356 0.2674267 1.5205859 -0.2793106 -0.43899518 -380.5356 0 1489800 -380.5356 -380.5356 -0.67695659 -1.6309438 -0.57695304 0.17702705 -380.5356 0 1489900 -380.5356 -380.5356 -0.1067989 0.09780027 0.037452318 -0.45564929 -380.5356 0 1490000 -380.5356 -380.5356 -0.15977412 -0.15644527 0.020605815 -0.34348292 -380.5356 0 1490100 -380.5356 -380.5356 -0.012769589 -0.0040762382 -0.031703024 -0.0025295056 -380.5356 0 1490200 -380.5356 -380.5356 -0.0053248866 0.019950744 -0.026136322 -0.0097890817 -380.5356 0 1490300 -380.5356 -380.5356 -0.00073502412 -0.0017216974 -6.5712705e-05 -0.0004176622 -380.5356 0 1490400 -380.5356 -380.5356 -6.9380407e-06 -7.5924374e-06 -7.6857261e-06 -5.5359585e-06 -380.5356 0 1490500 -380.5356 -380.5356 -5.0776099e-09 -9.2178355e-09 -4.5002656e-09 -1.5147287e-09 -380.5356 0 1490508 -380.5356 -380.5356 -1.3463075e-07 -3.2308131e-08 -1.2261016e-07 -2.4897394e-07 -380.5356 0 Loop time of 2.9859 on 1 procs for 1208 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.534936572 -380.535599752 -380.535599752 Force two-norm initial, final = 0.471041 2.45378e-10 Force max component initial, final = 0.373874 2.17508e-10 Final line search alpha, max atom move = 1 2.17508e-10 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6121 | 2.6121 | 2.6121 | 0.0 | 87.48 Neigh | 0.060002 | 0.060002 | 0.060002 | 0.0 | 2.01 Comm | 0.09524 | 0.09524 | 0.09524 | 0.0 | 3.19 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.01 Modify | 0.0014482 | 0.0014482 | 0.0014482 | 0.0 | 0.05 Other | | 0.2168 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36018 ave 36018 max 36018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36018 Ave neighs/atom = 310.5 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 : 1490508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490508 -380.5796 -380.5796 -81.007623 -248.63441 324.32376 -318.71222 -380.5796 0 1490600 -380.58003 -380.58003 11.200107 9.3919297 17.018255 7.190136 -380.58003 0 1490700 -380.58003 -380.58003 3.9352516 2.0694824 7.0552963 2.680976 -380.58003 0 1490800 -380.58003 -380.58003 0.19953962 0.79211936 -0.17854062 -0.014959864 -380.58003 0 1490900 -380.58003 -380.58003 0.011326203 0.011684065 0.0098699061 0.012424637 -380.58003 0 1490994 -380.58003 -380.58003 0.0012328694 0.0011758037 0.00016291233 0.0023598921 -380.58003 0 Loop time of 1.07451 on 1 procs for 486 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 = -380.579597125 -380.580028403 -380.580028403 Force two-norm initial, final = 0.455952 2.30925e-06 Force max component initial, final = 0.283262 2.06134e-06 Final line search alpha, max atom move = 1 2.06134e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87808 | 0.87808 | 0.87808 | 0.0 | 81.72 Neigh | 0.074723 | 0.074723 | 0.074723 | 0.0 | 6.95 Comm | 0.024001 | 0.024001 | 0.024001 | 0.0 | 2.23 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.05 Other | | 0.09705 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490994 -380.59951 -380.59951 -107.95592 -404.33783 285.98722 -205.51716 -380.59951 0 1491000 -380.5997 -380.5997 -74.845751 -212.90948 -77.380539 65.752763 -380.5997 0 1491100 -380.59978 -380.59978 -4.8048394 -22.704463 -1.5033112 9.7932559 -380.59978 0 1491200 -380.59978 -380.59978 0.28605785 0.030860442 0.032831181 0.79448193 -380.59978 0 1491300 -380.59978 -380.59978 1.0400422 1.5130916 1.3576512 0.24938396 -380.59978 0 1491400 -380.59978 -380.59978 -0.0040471162 -0.0043862561 -0.018875168 0.011120076 -380.59978 0 1491500 -380.59978 -380.59978 0.011954199 -0.0051550358 0.013560014 0.02745762 -380.59978 0 1491600 -380.59978 -380.59978 0.00061263979 0.00075225631 -7.6173629e-06 0.0010932804 -380.59978 0 1491700 -380.59978 -380.59978 0.0014236848 0.0013834182 0.0014258501 0.001461786 -380.59978 0 1491800 -380.59978 -380.59978 2.0096803e-08 -4.9476608e-08 7.9086504e-08 3.0680513e-08 -380.59978 0 1491900 -380.59978 -380.59978 -1.0537512e-08 -5.1644514e-09 -1.1583269e-08 -1.4864816e-08 -380.59978 0 1491924 -380.59978 -380.59978 6.2741356e-09 6.8043487e-09 6.2516851e-09 5.7663731e-09 -380.59978 0 Loop time of 2.42823 on 1 procs for 930 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 = -380.599511129 -380.599784996 -380.599784996 Force two-norm initial, final = 0.470392 9.95689e-12 Force max component initial, final = 0.353121 5.94351e-12 Final line search alpha, max atom move = 1 5.94351e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0797 | 2.0797 | 2.0797 | 0.0 | 85.65 Neigh | 0.046106 | 0.046106 | 0.046106 | 0.0 | 1.90 Comm | 0.1089 | 0.1089 | 0.1089 | 0.0 | 4.48 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.01 Modify | 0.0011568 | 0.0011568 | 0.0011568 | 0.0 | 0.05 Other | | 0.1921 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36046 ave 36046 max 36046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36046 Ave neighs/atom = 310.741 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 : 1491924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491924 -380.59593 -380.59593 -118.06012 -493.88853 229.41164 -89.703471 -380.59593 0 1492000 -380.5961 -380.5961 1.3223277 0.4375235 2.8087825 0.72067711 -380.5961 0 1492100 -380.59611 -380.59611 -1.3815464 0.31524906 -2.16159 -2.2982984 -380.59611 0 1492200 -380.59611 -380.59611 -0.57111211 0.15701735 -0.40499862 -1.4653551 -380.59611 0 1492300 -380.59611 -380.59611 -0.42968946 -0.27180377 -0.58614889 -0.43111571 -380.59611 0 1492400 -380.59611 -380.59611 0.0062350938 0.0048828889 0.0097659147 0.0040564777 -380.59611 0 1492500 -380.59611 -380.59611 6.3091768e-05 0.00025942111 -0.00075978837 0.00068964255 -380.59611 0 1492600 -380.59611 -380.59611 -4.2839639e-05 -6.1201582e-05 -5.7811954e-05 -9.5053806e-06 -380.59611 0 Loop time of 1.88474 on 1 procs for 676 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 = -380.595930259 -380.596106117 -380.596106117 Force two-norm initial, final = 0.483244 7.41035e-08 Force max component initial, final = 0.431291 5.34571e-08 Final line search alpha, max atom move = 1 5.34571e-08 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7058 | 1.7058 | 1.7058 | 0.0 | 90.50 Neigh | 0.030206 | 0.030206 | 0.030206 | 0.0 | 1.60 Comm | 0.028999 | 0.028999 | 0.028999 | 0.0 | 1.54 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.04 Other | | 0.1188 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36062 ave 36062 max 36062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36062 Ave neighs/atom = 310.879 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 : 1492600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492600 -380.56979 -380.56979 -63.354466 -456.93224 216.49873 50.370117 -380.56979 0 1492700 -380.56989 -380.56989 0.80841188 3.2665634 -0.04558431 -0.79574342 -380.56989 0 1492800 -380.5699 -380.5699 0.32752532 0.39277221 -1.3487162 1.93852 -380.5699 0 1492900 -380.5699 -380.5699 0.25374868 -0.42954604 0.5602102 0.63058189 -380.5699 0 1493000 -380.5699 -380.5699 6.5233805e-05 0.00025976793 0.00058638911 -0.00065045563 -380.5699 0 1493100 -380.5699 -380.5699 1.8369417e-05 2.9858538e-05 7.7408326e-06 1.7508879e-05 -380.5699 0 1493200 -380.5699 -380.5699 1.4107668e-09 -6.0529319e-09 -5.3790691e-09 1.5664301e-08 -380.5699 0 1493300 -380.5699 -380.5699 1.231215e-09 4.2150613e-10 3.3581887e-10 2.9363201e-09 -380.5699 0 1493305 -380.5699 -380.5699 1.6408161e-08 9.3057695e-09 2.5780874e-08 1.4137841e-08 -380.5699 0 Loop time of 1.94691 on 1 procs for 705 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 = -380.569785011 -380.569896048 -380.569896048 Force two-norm initial, final = 0.444188 2.69932e-11 Force max component initial, final = 0.398985 2.25055e-11 Final line search alpha, max atom move = 1 2.25055e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7553 | 1.7553 | 1.7553 | 0.0 | 90.16 Neigh | 0.061418 | 0.061418 | 0.061418 | 0.0 | 3.15 Comm | 0.027836 | 0.027836 | 0.027836 | 0.0 | 1.43 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.04 Other | | 0.1015 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36046 ave 36046 max 36046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36046 Ave neighs/atom = 310.741 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 : 1493305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493305 -380.62328 -380.62328 -229.34646 -150.94627 -117.55795 -419.53516 -380.62328 0 1493400 -380.62374 -380.62374 -2.2205504 -3.8221574 15.377062 -18.216555 -380.62374 0 1493500 -380.62376 -380.62376 -0.1215108 -3.3730475 -1.7719349 4.78045 -380.62376 0 1493600 -380.62376 -380.62376 -1.7588938 -1.2882764 -1.1672963 -2.8211086 -380.62376 0 1493700 -380.62376 -380.62376 0.0010247028 -0.04818281 -0.21342393 0.26468085 -380.62376 0 1493787 -380.62376 -380.62376 0.00089849136 0.0045677893 -0.0024884088 0.00061609356 -380.62376 0 Loop time of 1.18692 on 1 procs for 482 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 = -380.623276076 -380.623762593 -380.623762593 Force two-norm initial, final = 0.408631 1.06243e-05 Force max component initial, final = 0.366315 3.98778e-06 Final line search alpha, max atom move = 1 3.98778e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97457 | 0.97457 | 0.97457 | 0.0 | 82.11 Neigh | 0.10331 | 0.10331 | 0.10331 | 0.0 | 8.70 Comm | 0.029762 | 0.029762 | 0.029762 | 0.0 | 2.51 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.0044272 | 0.0044272 | 0.0044272 | 0.0 | 0.37 Other | | 0.07477 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 147 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493787 -380.58216 -380.58216 77.80537 -288.83328 287.00059 235.2488 -380.58216 0 1493800 -380.5823 -380.5823 -0.15984609 3.5222253 -0.21498314 -3.7867805 -380.5823 0 1493900 -380.58233 -380.58233 5.9991324 3.3158763 7.1401808 7.5413402 -380.58233 0 1494000 -380.58233 -380.58233 0.89835957 2.1559884 0.044331513 0.49475884 -380.58233 0 1494100 -380.58233 -380.58233 0.79365755 1.8055581 -0.030648868 0.60606344 -380.58233 0 1494200 -380.58233 -380.58233 0.24878633 0.12767123 0.20722128 0.41146649 -380.58233 0 1494292 -380.58233 -380.58233 -0.016821093 -0.095972222 0.028242281 0.017266663 -380.58233 0 Loop time of 1.3761 on 1 procs for 505 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 = -380.582157015 -380.582332521 -380.582332521 Force two-norm initial, final = 0.411599 9.05265e-05 Force max component initial, final = 0.252155 8.38098e-05 Final line search alpha, max atom move = 1 8.38098e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2076 | 1.2076 | 1.2076 | 0.0 | 87.76 Neigh | 0.016737 | 0.016737 | 0.016737 | 0.0 | 1.22 Comm | 0.038124 | 0.038124 | 0.038124 | 0.0 | 2.77 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.04 Other | | 0.1129 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36062 ave 36062 max 36062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36062 Ave neighs/atom = 310.879 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 : 1494292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494292 -380.52209 -380.52209 199.20782 -141.45907 308.36667 430.71585 -380.52209 0 1494300 -380.52243 -380.52243 -17.400258 -31.093157 3.4464666 -24.554083 -380.52243 0 1494400 -380.52261 -380.52261 5.0379967 -5.7126819 21.671474 -0.84480168 -380.52261 0 1494500 -380.52261 -380.52261 0.10927547 0.25436825 1.8041238 -1.7306656 -380.52261 0 1494600 -380.52261 -380.52261 0.48865897 0.20045376 1.1665786 0.098944608 -380.52261 0 1494700 -380.52261 -380.52261 -0.014266491 0.022757435 -0.080915141 0.015358232 -380.52261 0 1494800 -380.52261 -380.52261 0.00071868826 0.00070203778 0.0011307223 0.00032330467 -380.52261 0 1494900 -380.52261 -380.52261 -0.00017041581 -0.00020859216 -0.0001222097 -0.00018044558 -380.52261 0 1494958 -380.52261 -380.52261 -1.0375594e-05 5.1183556e-06 -1.2480508e-07 -3.6120333e-05 -380.52261 0 Loop time of 1.66541 on 1 procs for 666 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 = -380.522093208 -380.522612035 -380.522612035 Force two-norm initial, final = 0.483752 3.20722e-08 Force max component initial, final = 0.376038 3.15338e-08 Final line search alpha, max atom move = 1 3.15338e-08 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4243 | 1.4243 | 1.4243 | 0.0 | 85.52 Neigh | 0.041163 | 0.041163 | 0.041163 | 0.0 | 2.47 Comm | 0.045823 | 0.045823 | 0.045823 | 0.0 | 2.75 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.05 Other | | 0.1532 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36014 ave 36014 max 36014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36014 Ave neighs/atom = 310.466 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 : 1494958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494958 -380.45141 -380.45141 254.85486 -120.53826 288.82673 596.27611 -380.45141 0 1495000 -380.45249 -380.45249 -38.964888 -22.289673 -42.870992 -51.734 -380.45249 0 1495100 -380.45254 -380.45254 1.6880478 -1.5514935 -0.19090767 6.8065447 -380.45254 0 1495200 -380.45254 -380.45254 -0.18502396 0.88114571 -0.87818699 -0.5580306 -380.45254 0 1495300 -380.45254 -380.45254 -0.092588522 0.23809154 0.47699212 -0.99284923 -380.45254 0 1495400 -380.45254 -380.45254 -0.022543621 -0.016550636 -0.065973282 0.014893055 -380.45254 0 1495500 -380.45254 -380.45254 0.047470752 0.0057493739 -0.026757137 0.16342002 -380.45254 0 1495576 -380.45254 -380.45254 -0.0072411485 0.0057674447 0.030093627 -0.057584517 -380.45254 0 Loop time of 1.89087 on 1 procs for 618 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.451408145 -380.452543047 -380.452543047 Force two-norm initial, final = 0.598331 6.1514e-05 Force max component initial, final = 0.520647 5.0277e-05 Final line search alpha, max atom move = 1 5.0277e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5946 | 1.5946 | 1.5946 | 0.0 | 84.33 Neigh | 0.086498 | 0.086498 | 0.086498 | 0.0 | 4.57 Comm | 0.057771 | 0.057771 | 0.057771 | 0.0 | 3.06 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.04 Other | | 0.1512 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36002 ave 36002 max 36002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36002 Ave neighs/atom = 310.362 Neighbor list builds = 120 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495576 -380.37968 -380.37968 232.98846 -186.60577 246.98067 638.59049 -380.37968 0 1495600 -380.381 -380.381 0.82674036 -5.088093 12.722193 -5.1538789 -380.381 0 1495700 -380.38112 -380.38112 -3.1011395 -1.7756272 -3.6530654 -3.874726 -380.38112 0 1495800 -380.38112 -380.38112 -2.5805383 -3.9248878 -2.7856318 -1.0310952 -380.38112 0 1495900 -380.38112 -380.38112 0.050020417 -0.66749368 -0.2396789 1.0572338 -380.38112 0 1496000 -380.38112 -380.38112 -0.083815031 -0.05995808 -0.053045044 -0.13844197 -380.38112 0 1496100 -380.38112 -380.38112 0.0013998969 0.0014787557 0.0025371327 0.00018380233 -380.38112 0 1496200 -380.38112 -380.38112 0.00026217269 0.00024580964 0.00024109931 0.00029960914 -380.38112 0 1496300 -380.38112 -380.38112 3.9035666e-07 2.684682e-06 1.2424915e-06 -2.7561035e-06 -380.38112 0 1496400 -380.38112 -380.38112 -3.5467597e-10 8.0591417e-10 -2.6519057e-09 7.8196363e-10 -380.38112 0 1496444 -380.38112 -380.38112 3.3007748e-09 -2.9542884e-10 2.4543759e-09 7.7433772e-09 -380.38112 0 Loop time of 1.75197 on 1 procs for 868 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 = -380.379680226 -380.381120477 -380.381120477 Force two-norm initial, final = 0.632236 9.36656e-12 Force max component initial, final = 0.557688 6.76158e-12 Final line search alpha, max atom move = 1 6.76158e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5544 | 1.5544 | 1.5544 | 0.0 | 88.72 Neigh | 0.062927 | 0.062927 | 0.062927 | 0.0 | 3.59 Comm | 0.03492 | 0.03492 | 0.03492 | 0.0 | 1.99 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.05 Other | | 0.09866 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35978 ave 35978 max 35978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35978 Ave neighs/atom = 310.155 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 : 1496444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496444 -380.31466 -380.31466 131.60622 -338.6 191.69765 541.72101 -380.31466 0 1496500 -380.31573 -380.31573 1.9954969 1.64753 0.43374649 3.9052143 -380.31573 0 1496600 -380.31576 -380.31576 -0.53314072 -0.98016909 0.0037591849 -0.62301225 -380.31576 0 1496700 -380.31576 -380.31576 0.0097843397 -0.010149992 -0.10335895 0.14286196 -380.31576 0 1496800 -380.31576 -380.31576 -0.004139897 0.060500739 -0.37373274 0.30081231 -380.31576 0 1496900 -380.31576 -380.31576 -5.2788064e-05 -0.00053142679 0.00035110627 2.1956333e-05 -380.31576 0 1496937 -380.31576 -380.31576 0.00063260703 -0.0018887356 0.0029842727 0.00080228392 -380.31576 0 Loop time of 1.0332 on 1 procs for 493 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 = -380.314658793 -380.315760509 -380.315760509 Force two-norm initial, final = 0.592169 3.24391e-06 Force max component initial, final = 0.473168 2.6067e-06 Final line search alpha, max atom move = 1 2.6067e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85403 | 0.85403 | 0.85403 | 0.0 | 82.66 Neigh | 0.083014 | 0.083014 | 0.083014 | 0.0 | 8.03 Comm | 0.021755 | 0.021755 | 0.021755 | 0.0 | 2.11 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.05 Other | | 0.07375 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 1496937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496937 -380.26118 -380.26118 29.013178 -416.32541 124.53346 378.83149 -380.26118 0 1497000 -380.26174 -380.26174 -12.308866 0.61404752 -22.180926 -15.359719 -380.26174 0 1497100 -380.26175 -380.26175 0.25387428 0.25267072 0.31689307 0.19205904 -380.26175 0 1497200 -380.26175 -380.26175 0.021922103 0.017644988 0.028394801 0.019726519 -380.26175 0 1497300 -380.26175 -380.26175 0.0009644702 -0.0077499869 -0.015934386 0.026577784 -380.26175 0 1497400 -380.26175 -380.26175 -8.0340637e-06 -2.2294135e-05 -7.3564568e-05 7.1756512e-05 -380.26175 0 1497500 -380.26175 -380.26175 1.4150228e-07 9.5885428e-07 8.3193109e-08 -6.1754055e-07 -380.26175 0 1497599 -380.26175 -380.26175 9.4872483e-11 9.6993566e-10 3.6108553e-10 -1.0464038e-09 -380.26175 0 Loop time of 1.41613 on 1 procs for 662 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 = -380.261177791 -380.261746895 -380.261746895 Force two-norm initial, final = 0.50872 2.38238e-12 Force max component initial, final = 0.363677 9.13912e-13 Final line search alpha, max atom move = 1 9.13912e-13 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2209 | 1.2209 | 1.2209 | 0.0 | 86.21 Neigh | 0.035724 | 0.035724 | 0.035724 | 0.0 | 2.52 Comm | 0.026813 | 0.026813 | 0.026813 | 0.0 | 1.89 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.05 Other | | 0.1319 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497599 -380.22533 -380.22533 -11.908478 -292.34176 56.229256 200.38707 -380.22533 0 1497600 -380.22536 -380.22536 16.746763 -3.009782 58.962227 -5.7121575 -380.22536 0 1497700 -380.2255 -380.2255 -1.3604764 -1.7295296 0.89280262 -3.2447022 -380.2255 0 1497800 -380.22551 -380.22551 -0.57014114 -0.74542152 -3.0717843 2.1067824 -380.22551 0 1497900 -380.22551 -380.22551 1.3290915 1.717639 1.4702698 0.79936565 -380.22551 0 1498000 -380.22551 -380.22551 -1.4519953 -1.4354634 -1.3088339 -1.6116885 -380.22551 0 1498100 -380.22551 -380.22551 0.0032833065 0.0050668286 0.02302213 -0.018239039 -380.22551 0 1498200 -380.22551 -380.22551 -0.0055079964 -0.020952154 -0.011578331 0.016006496 -380.22551 0 1498300 -380.22551 -380.22551 0.002604063 0.029904839 0.0080863953 -0.030179045 -380.22551 0 1498400 -380.22551 -380.22551 -6.7855017e-05 -7.9389413e-05 -6.7545244e-05 -5.6630395e-05 -380.22551 0 1498488 -380.22551 -380.22551 -1.016025e-06 -2.0955811e-07 -2.0792183e-06 -7.592987e-07 -380.22551 0 Loop time of 1.81653 on 1 procs for 889 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 = -380.225325122 -380.225506346 -380.225506346 Force two-norm initial, final = 0.315889 2.58565e-09 Force max component initial, final = 0.25538 1.81624e-09 Final line search alpha, max atom move = 1 1.81624e-09 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.615 | 1.615 | 1.615 | 0.0 | 88.91 Neigh | 0.044559 | 0.044559 | 0.044559 | 0.0 | 2.45 Comm | 0.035192 | 0.035192 | 0.035192 | 0.0 | 1.94 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.0010231 | 0.0010231 | 0.0010231 | 0.0 | 0.06 Other | | 0.1205 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1498488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498488 -380.21232 -380.21232 -34.405735 -90.387978 -15.576733 2.7475065 -380.21232 0 1498500 -380.21233 -380.21233 9.6966597 32.157048 13.68876 -16.755829 -380.21233 0 1498600 -380.21234 -380.21234 0.96386136 1.3100493 0.42400876 1.157526 -380.21234 0 1498700 -380.21234 -380.21234 0.0066036819 0.0083294981 0.044105475 -0.032623927 -380.21234 0 1498800 -380.21234 -380.21234 -0.0018395278 -0.003325815 -0.001245916 -0.00094685254 -380.21234 0 1498826 -380.21234 -380.21234 -0.0031238052 -0.0029642951 -0.0042960653 -0.0021110553 -380.21234 0 Loop time of 0.577081 on 1 procs for 338 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 = -380.21231772 -380.212340512 -380.212340512 Force two-norm initial, final = 0.0812177 4.98978e-06 Force max component initial, final = 0.0789599 3.75276e-06 Final line search alpha, max atom move = 1 3.75276e-06 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51485 | 0.51485 | 0.51485 | 0.0 | 89.22 Neigh | 0.010984 | 0.010984 | 0.010984 | 0.0 | 1.90 Comm | 0.013027 | 0.013027 | 0.013027 | 0.0 | 2.26 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.06 Other | | 0.03776 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498826 -380.22357 -380.22357 -51.767326 118.3004 -86.261396 -187.34098 -380.22357 0 1498900 -380.22373 -380.22373 1.7774376 1.1316578 2.0297033 2.1709518 -380.22373 0 1499000 -380.22373 -380.22373 -0.39029428 -0.15135115 -1.62264 0.60310828 -380.22373 0 1499100 -380.22373 -380.22373 -0.35858787 -0.46762795 -0.14213781 -0.46599784 -380.22373 0 1499200 -380.22373 -380.22373 0.4013437 0.41693708 0.63072793 0.15636611 -380.22373 0 1499300 -380.22373 -380.22373 -0.00055671419 0.013558366 -0.006823732 -0.0084047769 -380.22373 0 1499400 -380.22373 -380.22373 -0.0022567017 -0.0031869665 0.00058915027 -0.0041722888 -380.22373 0 1499500 -380.22373 -380.22373 -2.0003276e-06 -8.2930936e-06 2.7460277e-05 -2.5168166e-05 -380.22373 0 1499600 -380.22373 -380.22373 1.3468534e-08 -3.3355192e-07 3.1156424e-07 6.2393279e-08 -380.22373 0 1499700 -380.22373 -380.22373 -5.6955101e-09 -5.8184479e-09 -5.096463e-09 -6.1716194e-09 -380.22373 0 1499711 -380.22373 -380.22373 -2.4290359e-09 -1.5927578e-09 -3.6379788e-09 -2.0563711e-09 -380.22373 0 Loop time of 2.00674 on 1 procs for 885 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 = -380.223574048 -380.223732438 -380.223732438 Force two-norm initial, final = 0.211231 4.4054e-12 Force max component initial, final = 0.163651 3.17787e-12 Final line search alpha, max atom move = 1 3.17787e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8464 | 1.8464 | 1.8464 | 0.0 | 92.01 Neigh | 0.013087 | 0.013087 | 0.013087 | 0.0 | 0.65 Comm | 0.03603 | 0.03603 | 0.03603 | 0.0 | 1.80 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0010107 | 0.0010107 | 0.0010107 | 0.0 | 0.05 Other | | 0.11 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1499711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499711 -380.25661 -380.25661 -82.178263 264.95815 -153.93917 -357.55377 -380.25661 0 1499800 -380.25715 -380.25715 -7.0800702 -19.430626 -9.3269189 7.5173342 -380.25715 0 1499900 -380.25716 -380.25716 -0.074202472 0.23744084 -0.0103635 -0.44968476 -380.25716 0 1500000 -380.25716 -380.25716 0.0029388161 0.02789965 -0.0047274734 -0.014355728 -380.25716 0 1500100 -380.25716 -380.25716 -0.0010701597 -0.0032866723 0.0011712597 -0.0010950667 -380.25716 0 1500161 -380.25716 -380.25716 0.0001059093 0.00013863552 3.0259719e-05 0.00014883267 -380.25716 0 Loop time of 0.914178 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 = -380.256614814 -380.257155783 -380.257155783 Force two-norm initial, final = 0.417406 1.90579e-07 Force max component initial, final = 0.312324 1.3002e-07 Final line search alpha, max atom move = 1 1.3002e-07 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78489 | 0.78489 | 0.78489 | 0.0 | 85.86 Neigh | 0.044726 | 0.044726 | 0.044726 | 0.0 | 4.89 Comm | 0.021927 | 0.021927 | 0.021927 | 0.0 | 2.40 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.06 Other | | 0.06201 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 1500161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500161 -380.30722 -380.30722 -170.06368 231.29411 -222.34308 -519.14208 -380.30722 0 1500200 -380.30826 -380.30826 -3.0581925 0.36558996 12.075396 -21.615563 -380.30826 0 1500300 -380.30834 -380.30834 0.51334131 6.0179774 -2.901874 -1.5760794 -380.30834 0 1500400 -380.30834 -380.30834 -0.25422797 0.13819897 -0.15745183 -0.74343105 -380.30834 0 1500500 -380.30834 -380.30834 0.030317755 0.031387855 0.023028796 0.036536614 -380.30834 0 1500581 -380.30834 -380.30834 0.00010440805 0.00022354415 7.6573238e-05 1.3106765e-05 -380.30834 0 Loop time of 1.2213 on 1 procs for 420 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 = -380.307219722 -380.308337176 -380.308337176 Force two-norm initial, final = 0.543231 1.27455e-06 Force max component initial, final = 0.453435 3.15757e-07 Final line search alpha, max atom move = 1 3.15757e-07 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0594 | 1.0594 | 1.0594 | 0.0 | 86.74 Neigh | 0.073195 | 0.073195 | 0.073195 | 0.0 | 5.99 Comm | 0.033064 | 0.033064 | 0.033064 | 0.0 | 2.71 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.04 Other | | 0.05509 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 1500581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500581 -380.37118 -380.37118 -246.24581 148.33264 -281.80779 -605.26229 -380.37118 0 1500600 -380.37235 -380.37235 -95.319415 39.16643 -180.64753 -144.47715 -380.37235 0 1500700 -380.3726 -380.3726 32.23663 36.82593 -2.4932335 62.377194 -380.3726 0 1500800 -380.37262 -380.37262 0.68050948 0.45795596 -2.3483827 3.9319552 -380.37262 0 1500900 -380.37262 -380.37262 0.849285 1.5318899 1.874957 -0.85899192 -380.37262 0 1501000 -380.37262 -380.37262 -0.13205164 -0.19229858 -0.066569532 -0.13728681 -380.37262 0 1501100 -380.37262 -380.37262 -0.020783354 -0.021038732 0.0096921604 -0.051003491 -380.37262 0 1501200 -380.37262 -380.37262 -0.011936402 -0.0041193062 -0.010157886 -0.021532014 -380.37262 0 1501300 -380.37262 -380.37262 0.00012439558 0.0054300887 -0.0048695068 -0.00018739508 -380.37262 0 1501400 -380.37262 -380.37262 1.7339006e-05 4.6680203e-05 3.8039932e-05 -3.2703118e-05 -380.37262 0 1501466 -380.37262 -380.37262 2.3339026e-07 2.0567745e-07 2.4312969e-07 2.5136365e-07 -380.37262 0 Loop time of 2.48706 on 1 procs for 885 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 = -380.371179226 -380.372624057 -380.372624057 Force two-norm initial, final = 0.609735 3.68417e-10 Force max component initial, final = 0.528574 2.19533e-10 Final line search alpha, max atom move = 1 2.19533e-10 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1388 | 2.1388 | 2.1388 | 0.0 | 86.00 Neigh | 0.13487 | 0.13487 | 0.13487 | 0.0 | 5.42 Comm | 0.058215 | 0.058215 | 0.058215 | 0.0 | 2.34 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.0010467 | 0.0010467 | 0.0010467 | 0.0 | 0.04 Other | | 0.1539 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 Neighbor list builds = 152 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501466 -380.44031 -380.44031 -237.67915 157.37247 -332.28708 -538.12283 -380.44031 0 1501500 -380.44122 -380.44122 -21.635141 51.952392 -58.04225 -58.815566 -380.44122 0 1501600 -380.44134 -380.44134 -27.08541 -5.3084111 -30.748734 -45.199086 -380.44134 0 1501700 -380.44136 -380.44136 5.8280281 0.18636051 2.2818568 15.015867 -380.44136 0 1501800 -380.44136 -380.44136 2.3469383 3.6187456 3.716852 -0.29478274 -380.44136 0 1501900 -380.44136 -380.44136 1.7738031 0.84458155 1.9647189 2.512109 -380.44136 0 1502000 -380.44136 -380.44136 0.027772005 0.07404914 -0.051913241 0.061180117 -380.44136 0 1502098 -380.44136 -380.44136 -0.10113629 -0.050793364 -0.14777343 -0.10484207 -380.44136 0 Loop time of 1.69809 on 1 procs for 632 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 = -380.440310071 -380.441361028 -380.441361028 Force two-norm initial, final = 0.578875 0.000172081 Force max component initial, final = 0.469848 0.00012902 Final line search alpha, max atom move = 1 0.00012902 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3345 | 1.3345 | 1.3345 | 0.0 | 78.59 Neigh | 0.22417 | 0.22417 | 0.22417 | 0.0 | 13.20 Comm | 0.051801 | 0.051801 | 0.051801 | 0.0 | 3.05 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.04 Other | | 0.08672 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 Neighbor list builds = 190 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502098 -380.50286 -380.50286 -152.76651 243.96497 -361.01972 -341.24476 -380.50286 0 1502100 -380.50294 -380.50294 -33.425306 -44.17985 -54.731839 -1.3642278 -380.50294 0 1502200 -380.50327 -380.50327 -5.2867969 -4.6039049 -5.8480543 -5.4084314 -380.50327 0 1502300 -380.50327 -380.50327 0.0067948552 0.13412471 0.085204579 -0.19894472 -380.50327 0 1502400 -380.50327 -380.50327 -0.0032962325 0.0036707464 -0.0034516269 -0.010107817 -380.50327 0 1502422 -380.50327 -380.50327 -0.0063423425 -0.005703086 -0.0054547809 -0.0078691604 -380.50327 0 Loop time of 0.930013 on 1 procs for 324 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 = -380.502858419 -380.503269278 -380.503269278 Force two-norm initial, final = 0.486984 1.2185e-05 Force max component initial, final = 0.31516 6.86975e-06 Final line search alpha, max atom move = 1 6.86975e-06 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80345 | 0.80345 | 0.80345 | 0.0 | 86.39 Neigh | 0.04205 | 0.04205 | 0.04205 | 0.0 | 4.52 Comm | 0.015966 | 0.015966 | 0.015966 | 0.0 | 1.72 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.04 Other | | 0.06805 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502422 -380.54783 -380.54783 -17.991015 419.16699 -343.56543 -129.57461 -380.54783 0 1502500 -380.54798 -380.54798 -6.6005725 -8.3767071 0.68726573 -12.112276 -380.54798 0 1502600 -380.54798 -380.54798 2.0085539 1.4580276 0.7565675 3.8110666 -380.54798 0 1502700 -380.54798 -380.54798 0.012004654 -0.010709116 -0.0148447 0.061567776 -380.54798 0 1502800 -380.54798 -380.54798 -0.090689369 -0.095752836 -0.11307785 -0.063237418 -380.54798 0 1502900 -380.54798 -380.54798 6.9863824e-05 0.00026226872 -8.4975963e-05 3.2298717e-05 -380.54798 0 1503000 -380.54798 -380.54798 2.7573926e-07 -5.7551138e-07 5.1131393e-07 8.9141522e-07 -380.54798 0 1503100 -380.54798 -380.54798 -1.9747685e-07 1.4681896e-07 -2.288174e-07 -5.1043211e-07 -380.54798 0 1503192 -380.54798 -380.54798 1.0844649e-07 1.6206394e-07 6.6010625e-08 9.7264894e-08 -380.54798 0 Loop time of 2.3937 on 1 procs for 770 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 = -380.547832339 -380.547983446 -380.547983446 Force two-norm initial, final = 0.486798 1.75139e-10 Force max component initial, final = 0.365882 1.41414e-10 Final line search alpha, max atom move = 1 1.41414e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1863 | 2.1863 | 2.1863 | 0.0 | 91.34 Neigh | 0.01164 | 0.01164 | 0.01164 | 0.0 | 0.49 Comm | 0.063725 | 0.063725 | 0.063725 | 0.0 | 2.66 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.04 Other | | 0.1309 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1503192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503192 -380.56944 -380.56944 105.50124 566.98896 -303.92887 53.443624 -380.56944 0 1503200 -380.5696 -380.5696 1.9268582 3.0687637 1.9303403 0.78147048 -380.5696 0 1503300 -380.56961 -380.56961 0.55382763 0.60911981 1.2734142 -0.22105113 -380.56961 0 1503400 -380.56961 -380.56961 -0.63318728 -0.90962996 -0.32491822 -0.66501367 -380.56961 0 1503500 -380.56961 -380.56961 -0.0035217123 -0.0070823147 -0.0034566608 -2.6161423e-05 -380.56961 0 1503600 -380.56961 -380.56961 -7.3048291e-06 9.0719472e-05 -9.3382614e-05 -1.9251345e-05 -380.56961 0 1503700 -380.56961 -380.56961 8.1522919e-08 1.7580589e-07 2.8274316e-07 -2.139803e-07 -380.56961 0 1503754 -380.56961 -380.56961 1.6063102e-08 1.9327664e-08 -2.9840233e-09 3.1845665e-08 -380.56961 0 Loop time of 2.02134 on 1 procs for 562 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 = -380.569444111 -380.569614138 -380.569614138 Force two-norm initial, final = 0.563895 3.44372e-11 Force max component initial, final = 0.494905 2.77992e-11 Final line search alpha, max atom move = 1 2.77992e-11 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8706 | 1.8706 | 1.8706 | 0.0 | 92.54 Neigh | 0.028823 | 0.028823 | 0.028823 | 0.0 | 1.43 Comm | 0.038052 | 0.038052 | 0.038052 | 0.0 | 1.88 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.03 Other | | 0.08312 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1503754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503754 -380.56611 -380.56611 188.44109 621.49662 -271.81794 215.64459 -380.56611 0 1503800 -380.56641 -380.56641 -4.2841674 -4.4551702 -10.955669 2.5583375 -380.56641 0 1503900 -380.56643 -380.56643 0.99976652 0.80581104 0.57513862 1.6183499 -380.56643 0 1504000 -380.56643 -380.56643 -0.017099541 -0.057955949 -0.048696589 0.055353916 -380.56643 0 1504100 -380.56643 -380.56643 -0.0037770078 -0.013736186 0.018389 -0.015983838 -380.56643 0 1504200 -380.56643 -380.56643 0.010660616 0.0094792936 0.01303047 0.0094720841 -380.56643 0 1504300 -380.56643 -380.56643 0.00076246528 0.0025382282 -0.00014390432 -0.00010692805 -380.56643 0 1504400 -380.56643 -380.56643 2.9051865e-05 0.00034747154 -0.00028543751 2.5121559e-05 -380.56643 0 1504500 -380.56643 -380.56643 -4.7006316e-05 -3.6390574e-05 -5.5359649e-05 -4.9268724e-05 -380.56643 0 1504600 -380.56643 -380.56643 9.6923904e-08 2.5506816e-07 4.81129e-08 -1.2409346e-08 -380.56643 0 1504700 -380.56643 -380.56643 -5.0588518e-09 -1.7577501e-08 3.8893584e-10 2.0120096e-09 -380.56643 0 1504713 -380.56643 -380.56643 1.0732461e-09 -8.5527271e-10 3.3978533e-09 6.7715769e-10 -380.56643 0 Loop time of 2.21397 on 1 procs for 959 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 = -380.566108502 -380.56642823 -380.56642823 Force two-norm initial, final = 0.622894 4.38609e-12 Force max component initial, final = 0.542522 2.96737e-12 Final line search alpha, max atom move = 1 2.96737e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9399 | 1.9399 | 1.9399 | 0.0 | 87.62 Neigh | 0.046235 | 0.046235 | 0.046235 | 0.0 | 2.09 Comm | 0.041024 | 0.041024 | 0.041024 | 0.0 | 1.85 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.01 Modify | 0.0010796 | 0.0010796 | 0.0010796 | 0.0 | 0.05 Other | | 0.1855 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 1504713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504713 -380.53804 -380.53804 200.20431 542.74209 -273.92143 331.79226 -380.53804 0 1504800 -380.53853 -380.53853 -7.6880915 -13.221505 -11.18279 1.3400207 -380.53853 0 1504900 -380.53854 -380.53854 -0.6493308 -0.093866066 0.059542025 -1.9136683 -380.53854 0 1505000 -380.53854 -380.53854 -0.36174748 -0.28131321 -0.50986031 -0.29406892 -380.53854 0 1505100 -380.53854 -380.53854 -0.00020545372 0.00070510766 0.00055905625 -0.0018805251 -380.53854 0 1505200 -380.53854 -380.53854 -2.3165814e-05 0.00027675124 3.9945374e-05 -0.00038619406 -380.53854 0 1505208 -380.53854 -380.53854 -5.9253145e-06 -1.9519909e-05 -1.9173182e-05 2.0917147e-05 -380.53854 0 Loop time of 1.2045 on 1 procs for 495 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 = -380.538044985 -380.53854249 -380.53854249 Force two-norm initial, final = 0.607599 3.84145e-08 Force max component initial, final = 0.473839 1.8262e-08 Final line search alpha, max atom move = 1 1.8262e-08 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99409 | 0.99409 | 0.99409 | 0.0 | 82.53 Neigh | 0.10945 | 0.10945 | 0.10945 | 0.0 | 9.09 Comm | 0.022772 | 0.022772 | 0.022772 | 0.0 | 1.89 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.05 Other | | 0.07752 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1505208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505208 -380.48531 -380.48531 146.1786 350.40699 -306.91717 395.04598 -380.48531 0 1505300 -380.48591 -380.48591 -0.23743759 -0.10727612 -0.76455474 0.1595181 -380.48591 0 1505400 -380.48591 -380.48591 0.14276237 0.12797526 0.15910091 0.14121094 -380.48591 0 1505500 -380.48591 -380.48591 0.038842876 0.021670594 0.053426415 0.041431619 -380.48591 0 1505600 -380.48591 -380.48591 -2.5320282e-06 -0.0020595737 -0.00057640328 0.0026283809 -380.48591 0 1505675 -380.48591 -380.48591 -6.5786685e-06 -7.2175822e-06 -6.1342584e-06 -6.3841648e-06 -380.48591 0 Loop time of 1.56282 on 1 procs for 467 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 = -380.485306636 -380.485912653 -380.485912653 Force two-norm initial, final = 0.537567 1.02292e-08 Force max component initial, final = 0.344947 6.30178e-09 Final line search alpha, max atom move = 1 6.30178e-09 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.288 | 1.288 | 1.288 | 0.0 | 82.42 Neigh | 0.051635 | 0.051635 | 0.051635 | 0.0 | 3.30 Comm | 0.033428 | 0.033428 | 0.033428 | 0.0 | 2.14 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.016657 | 0.016657 | 0.016657 | 0.0 | 1.07 Other | | 0.173 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 1505675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505675 -380.40835 -380.40835 100.70873 162.55694 -301.35498 440.92425 -380.40835 0 1505700 -380.40897 -380.40897 57.65375 20.517653 80.063607 72.379989 -380.40897 0 1505800 -380.40906 -380.40906 -0.42786151 0.86916674 -1.1808271 -0.97192418 -380.40906 0 1505900 -380.40906 -380.40906 -0.025676545 -0.068643383 -0.038384952 0.0299987 -380.40906 0 1506000 -380.40906 -380.40906 -0.019004178 -0.037165113 -0.020012406 0.00016498396 -380.40906 0 1506100 -380.40906 -380.40906 -0.00023780058 -0.00024906476 -0.00021565867 -0.00024867829 -380.40906 0 1506200 -380.40906 -380.40906 2.5335726e-07 7.325231e-08 4.2055624e-07 2.6626325e-07 -380.40906 0 1506300 -380.40906 -380.40906 -2.1803264e-09 -2.8689458e-10 -2.1384208e-09 -4.1156638e-09 -380.40906 0 1506329 -380.40906 -380.40906 8.498266e-10 1.7199031e-10 8.488598e-10 1.5286297e-09 -380.40906 0 Loop time of 2.13447 on 1 procs for 654 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 = -380.408349102 -380.409061721 -380.409061721 Force two-norm initial, final = 0.493457 2.92568e-12 Force max component initial, final = 0.385054 1.33474e-12 Final line search alpha, max atom move = 1 1.33474e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9321 | 1.9321 | 1.9321 | 0.0 | 90.52 Neigh | 0.034073 | 0.034073 | 0.034073 | 0.0 | 1.60 Comm | 0.060107 | 0.060107 | 0.060107 | 0.0 | 2.82 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.04 Other | | 0.1072 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 1506329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506329 -380.30951 -380.30951 69.09425 -4.9078595 -257.77401 469.96462 -380.30951 0 1506400 -380.31032 -380.31032 -11.462022 -17.579102 -3.1510493 -13.655914 -380.31032 0 1506500 -380.31033 -380.31033 -5.2382937 -5.8298769 -5.2745562 -4.6104481 -380.31033 0 1506600 -380.31033 -380.31033 -1.4464884 0.1381478 -1.7687966 -2.7088162 -380.31033 0 1506700 -380.31033 -380.31033 6.1418405 1.4313522 11.508947 5.4852228 -380.31033 0 1506800 -380.31033 -380.31033 0.063455835 1.3854243 -0.43085852 -0.76419827 -380.31033 0 1506900 -380.31033 -380.31033 -0.00019973104 -0.00037675258 0.0007813803 -0.0010038208 -380.31033 0 1507000 -380.31033 -380.31033 -0.00016061278 1.5470754e-05 -0.0005492381 5.1928998e-05 -380.31033 0 1507100 -380.31033 -380.31033 -2.9277908e-09 1.0656179e-07 -1.6027169e-07 4.4926524e-08 -380.31033 0 1507200 -380.31033 -380.31033 4.9914875e-09 1.9175718e-08 -1.4394125e-08 1.019287e-08 -380.31033 0 1507276 -380.31033 -380.31033 -6.9294078e-09 -6.2701495e-09 -1.0985425e-08 -3.5326494e-09 -380.31033 0 Loop time of 3.30954 on 1 procs for 947 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.309508006 -380.310332576 -380.310332576 Force two-norm initial, final = 0.476118 1.16497e-11 Force max component initial, final = 0.410455 9.59668e-12 Final line search alpha, max atom move = 1 9.59668e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9664 | 2.9664 | 2.9664 | 0.0 | 89.63 Neigh | 0.092767 | 0.092767 | 0.092767 | 0.0 | 2.80 Comm | 0.041908 | 0.041908 | 0.041908 | 0.0 | 1.27 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.0011408 | 0.0011408 | 0.0011408 | 0.0 | 0.03 Other | | 0.2071 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 52 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507276 -380.19218 -380.19218 40.855945 -160.23213 -206.16819 488.96815 -380.19218 0 1507300 -380.19306 -380.19306 10.736444 5.3927173 46.085348 -19.268735 -380.19306 0 1507400 -380.1932 -380.1932 1.5518718 -2.7894731 1.5094139 5.9356746 -380.1932 0 1507500 -380.1932 -380.1932 -0.90937769 -1.211116 -1.0289611 -0.48805593 -380.1932 0 1507600 -380.1932 -380.1932 1.0866081 1.2958194 1.3796384 0.58436639 -380.1932 0 1507700 -380.1932 -380.1932 0.0023700666 0.0015269321 0.0049219478 0.00066131982 -380.1932 0 1507800 -380.1932 -380.1932 -1.8350107e-05 -4.1570074e-05 3.0484208e-05 -4.3964456e-05 -380.1932 0 1507900 -380.1932 -380.1932 -6.0489569e-06 -1.0921328e-05 -8.8174175e-06 1.5918747e-06 -380.1932 0 1507997 -380.1932 -380.1932 -4.2256605e-08 -5.0286183e-08 -3.5228719e-08 -4.1254914e-08 -380.1932 0 Loop time of 2.35897 on 1 procs for 721 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 = -380.192180028 -380.193200324 -380.193200324 Force two-norm initial, final = 0.494675 7.11588e-11 Force max component initial, final = 0.427084 4.39303e-11 Final line search alpha, max atom move = 1 4.39303e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0375 | 2.0375 | 2.0375 | 0.0 | 86.37 Neigh | 0.093796 | 0.093796 | 0.093796 | 0.0 | 3.98 Comm | 0.062076 | 0.062076 | 0.062076 | 0.0 | 2.63 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.04 Other | | 0.1645 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1507997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507997 -380.06024 -380.06024 9.860877 -316.19335 -170.81767 516.59365 -380.06024 0 1508000 -380.06061 -380.06061 -198.32064 243.70164 -735.78661 -102.87694 -380.06061 0 1508100 -380.06169 -380.06169 3.5193022 3.410885 15.234671 -8.0876496 -380.06169 0 1508200 -380.0617 -380.0617 -2.1741229 -3.6269102 -2.8868254 -0.008633277 -380.0617 0 1508300 -380.0617 -380.0617 -0.087158953 0.063151878 0.29540372 -0.62003246 -380.0617 0 1508400 -380.0617 -380.0617 0.038622015 0.047920372 0.043315618 0.024630055 -380.0617 0 1508500 -380.0617 -380.0617 0.00011651845 0.00021298373 0.00021150193 -7.49303e-05 -380.0617 0 1508600 -380.0617 -380.0617 4.0133671e-05 8.1860034e-05 7.8266804e-06 3.07143e-05 -380.0617 0 1508672 -380.0617 -380.0617 -1.1960672e-07 -4.6088383e-08 -1.3873396e-07 -1.7399783e-07 -380.0617 0 Loop time of 2.00072 on 1 procs for 675 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.060244404 -380.061695952 -380.061695952 Force two-norm initial, final = 0.563648 5.42039e-10 Force max component initial, final = 0.451241 1.51947e-10 Final line search alpha, max atom move = 1 1.51947e-10 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7545 | 1.7545 | 1.7545 | 0.0 | 87.69 Neigh | 0.049432 | 0.049432 | 0.049432 | 0.0 | 2.47 Comm | 0.078667 | 0.078667 | 0.078667 | 0.0 | 3.93 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.04 Other | | 0.1171 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1508672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508672 -379.91817 -379.91817 -16.311229 -447.01019 -144.21218 542.28868 -379.91817 0 1508700 -379.9201 -379.9201 -3.9590383 10.504559 -28.721271 6.3395968 -379.9201 0 1508800 -379.92023 -379.92023 4.2686513 -2.7294337 8.6317232 6.9036645 -379.92023 0 1508900 -379.92024 -379.92024 -1.2406752 -1.8292725 -0.53922651 -1.3535267 -379.92024 0 1509000 -379.92024 -379.92024 1.1330181 1.2127704 1.2343513 0.95193268 -379.92024 0 1509100 -379.92024 -379.92024 0.0020716761 0.0055982132 -0.0024506117 0.0030674266 -379.92024 0 1509159 -379.92024 -379.92024 -1.0636663e-05 2.415023e-07 8.5922871e-06 -4.074378e-05 -379.92024 0 Loop time of 1.15859 on 1 procs for 487 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 = -379.918171498 -379.92023677 -379.92023677 Force two-norm initial, final = 0.6444 6.09612e-08 Force max component initial, final = 0.473713 3.55816e-08 Final line search alpha, max atom move = 1 3.55816e-08 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96894 | 0.96894 | 0.96894 | 0.0 | 83.63 Neigh | 0.049356 | 0.049356 | 0.049356 | 0.0 | 4.26 Comm | 0.02149 | 0.02149 | 0.02149 | 0.0 | 1.85 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.05 Other | | 0.1181 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 Neighbor list builds = 69 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509159 -379.77232 -379.77232 15.636565 -432.97306 -81.740238 561.62299 -379.77232 0 1509200 -379.77491 -379.77491 -10.889709 -45.991286 15.504009 -2.1818514 -379.77491 0 1509300 -379.775 -379.775 4.702994 3.2770431 2.3158364 8.5161026 -379.775 0 1509400 -379.775 -379.775 0.92675174 1.9471727 1.5067576 -0.67367509 -379.775 0 1509500 -379.775 -379.775 -0.0024332929 0.074321333 0.023123459 -0.10474467 -379.775 0 1509600 -379.775 -379.775 -0.088200396 -0.085946378 -0.067089795 -0.11156502 -379.775 0 1509700 -379.775 -379.775 -0.00014703204 -0.0010351406 0.00039760648 0.00019643801 -379.775 0 1509800 -379.775 -379.775 -3.9375505e-07 -1.0179371e-06 -3.4973086e-07 1.8640282e-07 -379.775 0 1509900 -379.775 -379.775 2.5434937e-07 1.925381e-07 1.0257954e-07 4.6793047e-07 -379.775 0 1510000 -379.775 -379.775 -9.281423e-10 -1.1788985e-09 2.0509084e-09 -3.6564368e-09 -379.775 0 1510013 -379.775 -379.775 1.3485416e-09 2.3759458e-09 9.0173333e-10 7.6794552e-10 -379.775 0 Loop time of 2.18308 on 1 procs for 854 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 = -379.77231664 -379.775004944 -379.775004944 Force two-norm initial, final = 0.646611 2.83049e-12 Force max component initial, final = 0.490637 2.07656e-12 Final line search alpha, max atom move = 1 2.07656e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9778 | 1.9778 | 1.9778 | 0.0 | 90.59 Neigh | 0.038929 | 0.038929 | 0.038929 | 0.0 | 1.78 Comm | 0.035715 | 0.035715 | 0.035715 | 0.0 | 1.64 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.01 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.04 Other | | 0.1295 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 1510013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510013 -379.63117 -379.63117 83.181333 -328.09388 -2.650853 580.28873 -379.63117 0 1510100 -379.63439 -379.63439 5.8868799 4.1666909 5.8695849 7.624364 -379.63439 0 1510200 -379.63439 -379.63439 -0.69199729 1.061939 -1.272679 -1.8652519 -379.63439 0 1510300 -379.63439 -379.63439 -0.094389843 -0.44522442 0.079572552 0.082482335 -379.63439 0 1510400 -379.63439 -379.63439 0.0011421692 -0.0069348561 0.020736503 -0.010375139 -379.63439 0 1510500 -379.63439 -379.63439 0.00013337026 -0.00095322715 0.0013606577 -7.3198051e-06 -379.63439 0 1510600 -379.63439 -379.63439 4.3404761e-06 2.246809e-06 4.1902101e-06 6.5844092e-06 -379.63439 0 1510700 -379.63439 -379.63439 -1.4136872e-07 -5.0927309e-08 -3.2132433e-07 -5.1854512e-08 -379.63439 0 1510703 -379.63439 -379.63439 -6.7223811e-09 -1.4878056e-08 -7.1666346e-09 1.8775477e-09 -379.63439 0 Loop time of 1.60597 on 1 procs for 690 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 = -379.631173902 -379.634390737 -379.634390737 Force two-norm initial, final = 0.61051 2.22848e-11 Force max component initial, final = 0.50701 1.30055e-11 Final line search alpha, max atom move = 1 1.30055e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3862 | 1.3862 | 1.3862 | 0.0 | 86.31 Neigh | 0.044287 | 0.044287 | 0.044287 | 0.0 | 2.76 Comm | 0.045349 | 0.045349 | 0.045349 | 0.0 | 2.82 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.05 Other | | 0.1293 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 1510703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510703 -379.50393 -379.50393 155.46689 -205.01729 70.057559 601.36039 -379.50393 0 1510800 -379.50745 -379.50745 8.225459 -13.853961 13.910128 24.62021 -379.50745 0 1510900 -379.50748 -379.50748 7.313944 3.6521129 12.119775 6.1699441 -379.50748 0 1511000 -379.50748 -379.50748 -0.49836003 0.87281706 -1.9470555 -0.42084165 -379.50748 0 1511100 -379.50748 -379.50748 0.12217192 -0.22833593 0.52308825 0.071763434 -379.50748 0 1511200 -379.50748 -379.50748 0.00049712802 -0.017148356 0.012016332 0.0066234082 -379.50748 0 1511300 -379.50748 -379.50748 -0.0013089616 -0.0019005288 -0.00062544379 -0.0014009122 -379.50748 0 1511400 -379.50748 -379.50748 -0.00072987957 -0.00061708899 -0.00022504531 -0.0013475044 -379.50748 0 1511500 -379.50748 -379.50748 -7.0675016e-06 -1.0552547e-05 -3.6674957e-06 -6.9824624e-06 -379.50748 0 1511590 -379.50748 -379.50748 -2.3986622e-08 -2.2612623e-08 -2.6822804e-08 -2.252444e-08 -379.50748 0 Loop time of 2.64974 on 1 procs for 887 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 = -379.503931276 -379.507478243 -379.507478243 Force two-norm initial, final = 0.587817 3.74906e-11 Force max component initial, final = 0.525542 2.34462e-11 Final line search alpha, max atom move = 1 2.34462e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3607 | 2.3607 | 2.3607 | 0.0 | 89.09 Neigh | 0.070718 | 0.070718 | 0.070718 | 0.0 | 2.67 Comm | 0.052243 | 0.052243 | 0.052243 | 0.0 | 1.97 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.0010226 | 0.0010226 | 0.0010226 | 0.0 | 0.04 Other | | 0.1648 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511590 -379.39858 -379.39858 209.2018 -116.54801 127.62184 616.53156 -379.39858 0 1511600 -379.40116 -379.40116 301.94766 102.25862 342.23042 461.35394 -379.40116 0 1511700 -379.40209 -379.40209 18.338087 13.034716 29.735884 12.24366 -379.40209 0 1511800 -379.40213 -379.40213 0.26326497 -2.3853043 1.2798818 1.8952175 -379.40213 0 1511900 -379.40213 -379.40213 0.72439326 3.1782814 -2.4216341 1.4165325 -379.40213 0 1512000 -379.40213 -379.40213 -0.12062571 -0.14574259 0.035281137 -0.25141569 -379.40213 0 1512100 -379.40213 -379.40213 -0.084720176 -0.059776149 -0.069380171 -0.12500421 -379.40213 0 1512200 -379.40213 -379.40213 -0.014280624 -0.010171715 -0.013715342 -0.018954815 -379.40213 0 1512300 -379.40213 -379.40213 -0.020285718 -0.041667721 -0.0060768927 -0.01311254 -379.40213 0 1512328 -379.40213 -379.40213 -0.010482828 -0.017744526 -0.0049815491 -0.0087224084 -379.40213 0 Loop time of 2.32578 on 1 procs for 738 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 = -379.39858416 -379.402131802 -379.402131802 Force two-norm initial, final = 0.584765 1.82264e-05 Force max component initial, final = 0.538983 1.55211e-05 Final line search alpha, max atom move = 1 1.55211e-05 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9848 | 1.9848 | 1.9848 | 0.0 | 85.34 Neigh | 0.10035 | 0.10035 | 0.10035 | 0.0 | 4.31 Comm | 0.048001 | 0.048001 | 0.048001 | 0.0 | 2.06 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.04 Other | | 0.1915 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35871 ave 35871 max 35871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35871 Ave neighs/atom = 309.233 Neighbor list builds = 100 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512328 -379.3194 -379.3194 193.37781 -166.35433 163.4779 583.00985 -379.3194 0 1512400 -379.32216 -379.32216 53.688192 54.386469 45.87116 60.806947 -379.32216 0 1512500 -379.32223 -379.32223 -4.2046479 -6.2999854 -6.3986511 0.084692883 -379.32223 0 1512600 -379.32223 -379.32223 -1.8025463 0.15856592 0.63237264 -6.1985776 -379.32223 0 1512700 -379.32223 -379.32223 0.07871702 0.28817959 -0.088183884 0.036155356 -379.32223 0 1512800 -379.32223 -379.32223 0.03979176 0.014688205 0.052878216 0.051808858 -379.32223 0 1512900 -379.32223 -379.32223 0.0032579041 0.0041298079 0.0031707411 0.0024731634 -379.32223 0 1512996 -379.32223 -379.32223 0.00078273666 0.00011097277 0.000757525 0.0014797122 -379.32223 0 Loop time of 1.79227 on 1 procs for 668 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 = -379.319397706 -379.322231503 -379.322231503 Force two-norm initial, final = 0.56589 1.45904e-06 Force max component initial, final = 0.509895 1.2941e-06 Final line search alpha, max atom move = 1 1.2941e-06 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4625 | 1.4625 | 1.4625 | 0.0 | 81.60 Neigh | 0.18701 | 0.18701 | 0.18701 | 0.0 | 10.43 Comm | 0.035333 | 0.035333 | 0.035333 | 0.0 | 1.97 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.01 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.04 Other | | 0.1066 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 216 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512996 -379.26417 -379.26417 102.12665 -336.31256 168.45003 474.24246 -379.26417 0 1513000 -379.26438 -379.26438 -456.53533 -470.88451 -585.18689 -313.53459 -379.26438 0 1513100 -379.26578 -379.26578 2.1939667 10.604797 -9.7587111 5.7358146 -379.26578 0 1513200 -379.26578 -379.26578 0.65698638 -0.48833873 1.5349626 0.92433525 -379.26578 0 1513300 -379.26578 -379.26578 0.64755505 0.42078272 0.92081701 0.60106542 -379.26578 0 1513400 -379.26579 -379.26579 0.13732985 0.12275113 0.44016042 -0.15092199 -379.26579 0 1513500 -379.26579 -379.26579 -0.0042747526 0.020030167 -0.013292141 -0.019562284 -379.26579 0 1513600 -379.26579 -379.26579 0.0013245862 0.0014739813 0.0011258816 0.0013738956 -379.26579 0 1513700 -379.26579 -379.26579 -2.6414005e-08 2.7101827e-05 -2.2626911e-05 -4.5541574e-06 -379.26579 0 1513800 -379.26579 -379.26579 -2.6595919e-07 -2.863171e-07 -2.5525137e-07 -2.563091e-07 -379.26579 0 1513900 -379.26579 -379.26579 6.4246752e-10 3.4322923e-09 -1.2739901e-09 -2.3089957e-10 -379.26579 0 1513987 -379.26579 -379.26579 2.2515563e-09 6.2007455e-09 7.3761972e-09 -6.822274e-09 -379.26579 0 Loop time of 2.44459 on 1 procs for 991 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 = -379.264172995 -379.265785043 -379.265785043 Force two-norm initial, final = 0.537086 1.04437e-11 Force max component initial, final = 0.41494 6.45476e-12 Final line search alpha, max atom move = 1 6.45476e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1828 | 2.1828 | 2.1828 | 0.0 | 89.29 Neigh | 0.060352 | 0.060352 | 0.060352 | 0.0 | 2.47 Comm | 0.042747 | 0.042747 | 0.042747 | 0.0 | 1.75 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.01 Modify | 0.0010715 | 0.0010715 | 0.0010715 | 0.0 | 0.04 Other | | 0.1574 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 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 : 1513987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513987 -379.2302 -379.2302 71.364395 -283.02945 133.83721 363.28542 -379.2302 0 1514000 -379.23074 -379.23074 -12.69197 6.2400859 -10.237067 -34.078929 -379.23074 0 1514100 -379.23101 -379.23101 -0.88092718 0.79786533 -3.7012052 0.26055833 -379.23101 0 1514200 -379.23102 -379.23102 2.6369161 3.2076647 1.9657734 2.7373101 -379.23102 0 1514300 -379.23102 -379.23102 0.07637038 0.015218165 0.22171709 -0.0078241125 -379.23102 0 1514400 -379.23102 -379.23102 -0.040670035 0.012005583 -0.07445432 -0.059561369 -379.23102 0 1514500 -379.23102 -379.23102 -0.01782966 -0.021344056 -0.016623633 -0.015521292 -379.23102 0 1514600 -379.23102 -379.23102 -0.00061636401 0.010326752 -0.019669348 0.0074935038 -379.23102 0 1514700 -379.23102 -379.23102 -1.7495675e-05 -0.00010728757 -4.9665162e-05 0.0001044657 -379.23102 0 1514800 -379.23102 -379.23102 3.6024305e-09 4.5826365e-08 -3.024079e-08 -4.7782836e-09 -379.23102 0 1514887 -379.23102 -379.23102 5.45187e-09 5.7067382e-09 9.8873783e-09 7.6149337e-10 -379.23102 0 Loop time of 2.37055 on 1 procs for 900 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 = -379.230202957 -379.231017648 -379.231017648 Force two-norm initial, final = 0.423404 1.11384e-11 Force max component initial, final = 0.317952 8.65448e-12 Final line search alpha, max atom move = 1 8.65448e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0746 | 2.0746 | 2.0746 | 0.0 | 87.52 Neigh | 0.099541 | 0.099541 | 0.099541 | 0.0 | 4.20 Comm | 0.0475 | 0.0475 | 0.0475 | 0.0 | 2.00 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 0.05 Other | | 0.1475 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 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 : 1514887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514887 -379.21847 -379.21847 63.034162 -81.279059 52.590569 217.79098 -379.21847 0 1514900 -379.21864 -379.21864 -41.185851 -54.253619 15.870059 -85.173994 -379.21864 0 1515000 -379.21872 -379.21872 2.2524254 -9.0631465 4.1473122 11.67311 -379.21872 0 1515100 -379.21873 -379.21873 -0.3394771 -1.316951 1.2201094 -0.92158964 -379.21873 0 1515200 -379.21873 -379.21873 -1.1211344 -0.76482098 -1.9063547 -0.69222764 -379.21873 0 1515300 -379.21873 -379.21873 -0.00077076123 -0.0029876831 -0.0068119411 0.0074873405 -379.21873 0 1515400 -379.21873 -379.21873 -0.00048319229 0.00049401468 -0.0011016185 -0.0008419731 -379.21873 0 1515500 -379.21873 -379.21873 5.6188419e-06 2.6327314e-06 3.6303955e-07 1.3860755e-05 -379.21873 0 1515600 -379.21873 -379.21873 -4.6334613e-08 -6.6852704e-08 2.0817948e-08 -9.2969082e-08 -379.21873 0 1515700 -379.21873 -379.21873 -3.1316156e-09 1.2977876e-09 9.1882965e-10 -1.1611464e-08 -379.21873 0 1515713 -379.21873 -379.21873 -1.6383162e-08 -9.0091218e-09 -3.8129912e-08 -2.0104531e-09 -379.21873 0 Loop time of 1.8149 on 1 procs for 826 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.218471418 -379.218727365 -379.218727365 Force two-norm initial, final = 0.210578 3.4784e-11 Force max component initial, final = 0.190654 3.33824e-11 Final line search alpha, max atom move = 1 3.33824e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6039 | 1.6039 | 1.6039 | 0.0 | 88.38 Neigh | 0.042977 | 0.042977 | 0.042977 | 0.0 | 2.37 Comm | 0.038736 | 0.038736 | 0.038736 | 0.0 | 2.13 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.05 Other | | 0.128 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35806 ave 35806 max 35806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35806 Ave neighs/atom = 308.672 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 : 1515713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515713 -379.22908 -379.22908 33.987793 132.43361 -47.6339 17.163665 -379.22908 0 1515800 -379.22914 -379.22914 -1.0180387 3.8071677 -1.8330265 -5.0282573 -379.22914 0 1515900 -379.22914 -379.22914 -0.18404999 1.3228254 -0.33008702 -1.5448884 -379.22914 0 1516000 -379.22914 -379.22914 -0.2579423 1.011987 -1.3797785 -0.40603531 -379.22914 0 1516100 -379.22914 -379.22914 -0.003900007 -0.010760471 0.018088788 -0.019028338 -379.22914 0 1516200 -379.22914 -379.22914 0.00012615879 -0.027039785 -0.0086143519 0.036032613 -379.22914 0 1516300 -379.22914 -379.22914 -0.013492249 -0.012388175 -0.014386581 -0.01370199 -379.22914 0 1516400 -379.22914 -379.22914 0.0023090824 0.0057857094 -0.0047656914 0.0059072293 -379.22914 0 1516500 -379.22914 -379.22914 1.2050109e-06 1.8958385e-06 -4.1807977e-06 5.8999919e-06 -379.22914 0 1516600 -379.22914 -379.22914 -1.440076e-08 3.4548205e-08 -7.3652385e-07 6.5877336e-07 -379.22914 0 1516685 -379.22914 -379.22914 3.9338307e-09 5.827074e-08 -3.9401429e-08 -7.0678181e-09 -379.22914 0 Loop time of 1.98109 on 1 procs for 972 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 = -379.229083734 -379.229144271 -379.229144271 Force two-norm initial, final = 0.125167 6.34676e-11 Force max component initial, final = 0.115947 5.10134e-11 Final line search alpha, max atom move = 1 5.10134e-11 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8086 | 1.8086 | 1.8086 | 0.0 | 91.29 Neigh | 0.012665 | 0.012665 | 0.012665 | 0.0 | 0.64 Comm | 0.038835 | 0.038835 | 0.038835 | 0.0 | 1.96 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.00099969 | 0.00099969 | 0.00099969 | 0.0 | 0.05 Other | | 0.1198 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 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 : 1516685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516685 -379.26121 -379.26121 -12.462917 294.93489 -117.42 -214.90364 -379.26121 0 1516700 -379.26151 -379.26151 8.537174 -16.379392 -2.7688737 44.759788 -379.26151 0 1516800 -379.26164 -379.26164 -12.629023 -11.014771 -11.410784 -15.461512 -379.26164 0 1516900 -379.26164 -379.26164 0.083925341 0.15369887 1.6757211 -1.577644 -379.26164 0 1517000 -379.26164 -379.26164 0.4589888 0.52492061 0.94390159 -0.091855813 -379.26164 0 1517100 -379.26164 -379.26164 -1.3702908 -1.689006 -2.9151921 0.49332565 -379.26164 0 1517200 -379.26164 -379.26164 -0.039998773 0.038410538 -0.1291021 -0.029304756 -379.26164 0 1517300 -379.26164 -379.26164 -0.0002368505 -0.00049944623 0.00011197403 -0.0003230793 -379.26164 0 1517400 -379.26164 -379.26164 0.00041639055 0.0001119011 0.00068763935 0.0004496312 -379.26164 0 1517500 -379.26164 -379.26164 -8.2794722e-08 -6.7421037e-08 -8.5998511e-08 -9.4964618e-08 -379.26164 0 1517585 -379.26164 -379.26164 -6.7726707e-09 -5.6030275e-09 -9.2758779e-09 -5.4391068e-09 -379.26164 0 Loop time of 2.39931 on 1 procs for 900 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 = -379.261206003 -379.261641822 -379.261641822 Force two-norm initial, final = 0.338589 1.11883e-11 Force max component initial, final = 0.258223 8.12131e-12 Final line search alpha, max atom move = 1 8.12131e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0442 | 2.0442 | 2.0442 | 0.0 | 85.20 Neigh | 0.14122 | 0.14122 | 0.14122 | 0.0 | 5.89 Comm | 0.046901 | 0.046901 | 0.046901 | 0.0 | 1.95 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.0011039 | 0.0011039 | 0.0011039 | 0.0 | 0.05 Other | | 0.1657 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 Neighbor list builds = 118 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517585 -379.31453 -379.31453 -97.213241 313.97511 -144.89544 -460.71939 -379.31453 0 1517600 -379.31565 -379.31565 95.790295 160.60044 -45.02228 171.79273 -379.31565 0 1517700 -379.31608 -379.31608 -0.86039951 -0.91139387 -2.5106164 0.84081171 -379.31608 0 1517800 -379.31608 -379.31608 -2.2533803 -2.0235622 -3.6377712 -1.0988074 -379.31608 0 1517900 -379.31609 -379.31609 0.056987341 0.14024656 -0.091398276 0.12211374 -379.31609 0 1518000 -379.31609 -379.31609 0.17561728 0.15385584 0.31749976 0.055496249 -379.31609 0 1518100 -379.31609 -379.31609 -0.00025640149 -0.00158605 -0.0004316416 0.0012484871 -379.31609 0 1518200 -379.31609 -379.31609 -2.1403878e-05 -4.1828655e-06 -5.0069804e-05 -9.9589659e-06 -379.31609 0 1518300 -379.31609 -379.31609 6.7115177e-06 6.6687114e-06 6.8806568e-06 6.5851848e-06 -379.31609 0 1518400 -379.31609 -379.31609 5.1830072e-09 7.3661331e-09 8.5029811e-09 -3.200925e-10 -379.31609 0 1518500 -379.31609 -379.31609 -1.0133953e-09 -1.8365421e-09 1.9718812e-09 -3.1755249e-09 -379.31609 0 1518547 -379.31609 -379.31609 -1.7968609e-09 -1.5825044e-09 -1.9289504e-09 -1.8791279e-09 -379.31609 0 Loop time of 2.56941 on 1 procs for 962 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 = -379.314533331 -379.316085028 -379.316085028 Force two-norm initial, final = 0.51145 2.98236e-12 Force max component initial, final = 0.403327 1.6884e-12 Final line search alpha, max atom move = 1 1.6884e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2666 | 2.2666 | 2.2666 | 0.0 | 88.22 Neigh | 0.046824 | 0.046824 | 0.046824 | 0.0 | 1.82 Comm | 0.045405 | 0.045405 | 0.045405 | 0.0 | 1.77 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.01 Modify | 0.0012362 | 0.0012362 | 0.0012362 | 0.0 | 0.05 Other | | 0.209 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 1518547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518547 -379.3928 -379.3928 -252.67405 106.09408 -142.09912 -722.01709 -379.3928 0 1518600 -379.39637 -379.39637 48.763938 147.8647 62.1376 -63.710484 -379.39637 0 1518700 -379.39653 -379.39653 -4.8812576 -11.347168 -5.6872119 2.390607 -379.39653 0 1518800 -379.39654 -379.39654 1.8535559 2.9687135 2.2841061 0.30784817 -379.39654 0 1518900 -379.39654 -379.39654 1.9983846 4.0624209 0.73778935 1.1949435 -379.39654 0 1519000 -379.39654 -379.39654 -0.30316932 -0.18391652 -0.40859445 -0.31699701 -379.39654 0 1519051 -379.39654 -379.39654 -0.010043693 -0.0064310071 -0.047500834 0.023800761 -379.39654 0 Loop time of 0.995902 on 1 procs for 504 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 = -379.392800556 -379.396538112 -379.396538112 Force two-norm initial, final = 0.665715 6.01249e-05 Force max component initial, final = 0.631899 4.1554e-05 Final line search alpha, max atom move = 1 4.1554e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84004 | 0.84004 | 0.84004 | 0.0 | 84.35 Neigh | 0.054958 | 0.054958 | 0.054958 | 0.0 | 5.52 Comm | 0.023553 | 0.023553 | 0.023553 | 0.0 | 2.37 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.05 Other | | 0.07669 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 1519051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519051 -379.50254 -379.50254 -327.61615 1.2667595 -115.23505 -868.88015 -379.50254 0 1519100 -379.50725 -379.50725 -49.164295 -121.96423 -33.684809 8.1561507 -379.50725 0 1519200 -379.50777 -379.50777 -0.055001367 1.8237457 -0.30588182 -1.682868 -379.50777 0 1519300 -379.50777 -379.50777 1.2028571 1.015303 0.72572853 1.8675399 -379.50777 0 1519400 -379.50777 -379.50777 0.039911499 0.023403822 -0.019501477 0.11583215 -379.50777 0 1519500 -379.50777 -379.50777 -5.7407537e-05 9.7568258e-05 -7.1294157e-05 -0.00019849671 -379.50777 0 1519600 -379.50777 -379.50777 4.2714958e-07 -2.0230988e-06 2.2999527e-06 1.0045949e-06 -379.50777 0 1519700 -379.50777 -379.50777 -5.8109027e-07 -2.8058903e-07 -8.6691898e-07 -5.9576279e-07 -379.50777 0 1519728 -379.50777 -379.50777 4.379359e-08 5.2806648e-08 3.244094e-08 4.6133183e-08 -379.50777 0 Loop time of 1.35087 on 1 procs for 677 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 = -379.502540251 -379.507773088 -379.507773088 Force two-norm initial, final = 0.788239 8.21707e-11 Force max component initial, final = 0.760051 4.61642e-11 Final line search alpha, max atom move = 1 4.61642e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1753 | 1.1753 | 1.1753 | 0.0 | 87.00 Neigh | 0.054251 | 0.054251 | 0.054251 | 0.0 | 4.02 Comm | 0.031359 | 0.031359 | 0.031359 | 0.0 | 2.32 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.06 Other | | 0.089 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 1519728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519728 -379.64135 -379.64135 -271.51943 107.43457 -64.193274 -857.7996 -379.64135 0 1519800 -379.64614 -379.64614 -50.815264 -22.810341 -46.747719 -82.887733 -379.64614 0 1519900 -379.64627 -379.64627 6.6535 8.0197641 9.1843698 2.7563661 -379.64627 0 1520000 -379.64627 -379.64627 7.2160106 8.5676241 17.420787 -4.3403797 -379.64627 0 1520100 -379.64627 -379.64627 0.77806487 0.88415361 0.85299546 0.59704555 -379.64627 0 1520200 -379.64627 -379.64627 -0.029142645 -0.055392551 -0.049391375 0.017355991 -379.64627 0 1520300 -379.64627 -379.64627 -1.1357159e-06 -5.9535959e-06 -7.2051575e-06 9.7516058e-06 -379.64627 0 1520400 -379.64627 -379.64627 -3.5455681e-08 -4.0662642e-09 -6.8905692e-08 -3.3395086e-08 -379.64627 0 1520445 -379.64627 -379.64627 6.1059308e-09 6.9244659e-09 3.1838581e-09 8.2094684e-09 -379.64627 0 Loop time of 1.66088 on 1 procs for 717 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 = -379.641347968 -379.646270608 -379.646270608 Force two-norm initial, final = 0.78362 1.22418e-11 Force max component initial, final = 0.749946 7.17792e-12 Final line search alpha, max atom move = 1 7.17792e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4055 | 1.4055 | 1.4055 | 0.0 | 84.62 Neigh | 0.072912 | 0.072912 | 0.072912 | 0.0 | 4.39 Comm | 0.044233 | 0.044233 | 0.044233 | 0.0 | 2.66 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.05 Other | | 0.1372 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 99 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 : 1520445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520445 -379.79792 -379.79792 -155.40551 290.28291 5.0585478 -761.55799 -379.79792 0 1520500 -379.80155 -379.80155 -40.392971 -70.78253 -46.856497 -3.5398854 -379.80155 0 1520600 -379.80171 -379.80171 14.206021 -3.4688595 15.675517 30.411406 -379.80171 0 1520700 -379.80176 -379.80176 10.527967 8.6674697 5.3507541 17.565676 -379.80176 0 1520800 -379.80179 -379.80179 -7.9993341 -6.363887 -7.3892569 -10.244858 -379.80179 0 1520900 -379.80179 -379.80179 0.02863824 0.098891961 0.063303311 -0.076280554 -379.80179 0 1521000 -379.80179 -379.80179 -0.013828978 0.027436773 -0.031786888 -0.037136819 -379.80179 0 1521100 -379.80179 -379.80179 -0.019319777 -0.056525581 -0.0069731063 0.0055393558 -379.80179 0 1521200 -379.80179 -379.80179 -0.0036328398 0.006077673 -0.00373904 -0.013237152 -379.80179 0 1521300 -379.80179 -379.80179 -1.6955825e-06 1.9112576e-05 -4.1820765e-05 1.7621441e-05 -379.80179 0 1521400 -379.80179 -379.80179 -3.6843188e-08 1.2911691e-07 -1.6858342e-07 -7.1063052e-08 -379.80179 0 1521497 -379.80179 -379.80179 1.6337457e-09 7.7908488e-09 4.1626981e-09 -7.0523098e-09 -379.80179 0 Loop time of 2.67507 on 1 procs for 1052 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 = -379.797922502 -379.801791781 -379.801791781 Force two-norm initial, final = 0.738529 1.04877e-11 Force max component initial, final = 0.665531 6.80518e-12 Final line search alpha, max atom move = 1 6.80518e-12 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2875 | 2.2875 | 2.2875 | 0.0 | 85.51 Neigh | 0.17588 | 0.17588 | 0.17588 | 0.0 | 6.57 Comm | 0.055301 | 0.055301 | 0.055301 | 0.0 | 2.07 Output | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.02 Modify | 0.0011692 | 0.0011692 | 0.0011692 | 0.0 | 0.04 Other | | 0.1547 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 Neighbor list builds = 224 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521497 -379.95915 -379.95915 -39.003017 451.06135 81.692621 -649.76302 -379.95915 0 1521500 -379.9596 -379.9596 -49.732953 -534.08661 532.69258 -147.80483 -379.9596 0 1521600 -379.96197 -379.96197 1.888282 -1.7705537 -9.5773585 17.012758 -379.96197 0 1521700 -379.96197 -379.96197 0.067832706 0.15645078 0.31859502 -0.27154768 -379.96197 0 1521800 -379.96197 -379.96197 -0.12553909 -0.17775073 -0.1084091 -0.090457446 -379.96197 0 1521880 -379.96197 -379.96197 0.0024377247 0.0024743876 0.0022686419 0.0025701448 -379.96197 0 Loop time of 0.733355 on 1 procs for 383 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.959151055 -379.961969552 -379.961969552 Force two-norm initial, final = 0.717099 5.35051e-06 Force max component initial, final = 0.567701 2.24615e-06 Final line search alpha, max atom move = 1 2.24615e-06 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62158 | 0.62158 | 0.62158 | 0.0 | 84.76 Neigh | 0.043906 | 0.043906 | 0.043906 | 0.0 | 5.99 Comm | 0.018269 | 0.018269 | 0.018269 | 0.0 | 2.49 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.06 Other | | 0.04907 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 Neighbor list builds = 51 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521880 -380.11383 -380.11383 14.274733 488.06878 140.81187 -586.05645 -380.11383 0 1521900 -380.11569 -380.11569 9.9009061 -13.172339 -15.767998 58.643055 -380.11569 0 1522000 -380.1159 -380.1159 -1.2659558 -2.1940512 -4.3306775 2.7268615 -380.1159 0 1522100 -380.1159 -380.1159 0.063136557 0.031223719 -0.10365647 0.26184242 -380.1159 0 1522200 -380.1159 -380.1159 0.022615456 0.061226583 0.044116285 -0.0374965 -380.1159 0 1522300 -380.1159 -380.1159 -0.13866989 -0.1325287 -0.066111263 -0.21736969 -380.1159 0 1522400 -380.1159 -380.1159 0.0088375724 0.0095530251 0.0047699866 0.012189705 -380.1159 0 1522500 -380.1159 -380.1159 -0.00048166894 0.0020790541 -0.010640441 0.0071163804 -380.1159 0 1522600 -380.1159 -380.1159 4.0838461e-05 0.0010378133 0.00024633815 -0.0011616361 -380.1159 0 1522700 -380.1159 -380.1159 1.6032496e-07 4.9303149e-06 -4.8123659e-06 3.6302591e-07 -380.1159 0 1522772 -380.1159 -380.1159 5.203373e-09 4.3021665e-09 1.7939489e-09 9.5140037e-09 -380.1159 0 Loop time of 1.73069 on 1 procs for 892 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.113826608 -380.115896709 -380.115896709 Force two-norm initial, final = 0.69496 4.40104e-11 Force max component initial, final = 0.511995 1.13216e-11 Final line search alpha, max atom move = 1 1.13216e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5257 | 1.5257 | 1.5257 | 0.0 | 88.16 Neigh | 0.040434 | 0.040434 | 0.040434 | 0.0 | 2.34 Comm | 0.040421 | 0.040421 | 0.040421 | 0.0 | 2.34 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.001018 | 0.001018 | 0.001018 | 0.0 | 0.06 Other | | 0.1229 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1522772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522772 -380.25498 -380.25498 -31.723786 344.52164 163.91048 -603.60348 -380.25498 0 1522800 -380.25649 -380.25649 128.35428 8.031088 196.87088 180.16087 -380.25649 0 1522900 -380.25664 -380.25664 0.67773491 3.2522469 0.19495263 -1.4139948 -380.25664 0 1523000 -380.25664 -380.25664 -0.27925863 -0.3627515 -0.37365958 -0.1013648 -380.25664 0 1523100 -380.25664 -380.25664 -0.0034133696 -0.0020087609 -0.017765902 0.0095345542 -380.25664 0 1523200 -380.25664 -380.25664 -0.00027398056 -0.0036324644 0.0019440207 0.00086650199 -380.25664 0 1523300 -380.25664 -380.25664 2.4506542e-07 5.4318653e-07 5.7919783e-07 -3.8718811e-07 -380.25664 0 1523378 -380.25664 -380.25664 1.2486773e-08 8.0391034e-09 1.5443398e-08 1.3977817e-08 -380.25664 0 Loop time of 1.34176 on 1 procs for 606 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 = -380.254980983 -380.256641203 -380.256641203 Force two-norm initial, final = 0.637762 2.10368e-11 Force max component initial, final = 0.527314 1.34904e-11 Final line search alpha, max atom move = 1 1.34904e-11 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1766 | 1.1766 | 1.1766 | 0.0 | 87.69 Neigh | 0.05395 | 0.05395 | 0.05395 | 0.0 | 4.02 Comm | 0.02873 | 0.02873 | 0.02873 | 0.0 | 2.14 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.01 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.05 Other | | 0.08169 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 1523378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523378 -380.37865 -380.37865 -84.093315 171.53592 197.84412 -621.65999 -380.37865 0 1523400 -380.37982 -380.37982 -10.431984 -2.8265821 9.3048602 -37.774229 -380.37982 0 1523500 -380.38003 -380.38003 -1.1629439 -1.2686656 -3.4171912 1.1970251 -380.38003 0 1523600 -380.38003 -380.38003 1.2444226 1.0018591 0.71528744 2.0161213 -380.38003 0 1523700 -380.38003 -380.38003 -0.66427593 -1.6501625 -1.3419193 0.99925401 -380.38003 0 1523800 -380.38003 -380.38003 -0.054626727 0.01080959 -0.077465235 -0.097224535 -380.38003 0 1523900 -380.38003 -380.38003 -0.00011036602 -0.00033376621 0.0009220294 -0.00091936125 -380.38003 0 1524000 -380.38003 -380.38003 -4.257461e-05 -0.00013636188 0.00021923149 -0.00021059344 -380.38003 0 1524100 -380.38003 -380.38003 -2.6820602e-06 1.1804354e-05 -1.6081899e-05 -3.7686356e-06 -380.38003 0 1524200 -380.38003 -380.38003 -2.6048938e-09 2.0965422e-09 1.3488962e-10 -1.0046113e-08 -380.38003 0 1524262 -380.38003 -380.38003 -3.2669406e-09 -1.8342668e-10 -5.198129e-09 -4.4192661e-09 -380.38003 0 Loop time of 1.88535 on 1 procs for 884 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 = -380.37864933 -380.380030166 -380.380030166 Force two-norm initial, final = 0.599735 6.37572e-12 Force max component initial, final = 0.543066 4.5401e-12 Final line search alpha, max atom move = 1 4.5401e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6454 | 1.6454 | 1.6454 | 0.0 | 87.27 Neigh | 0.046871 | 0.046871 | 0.046871 | 0.0 | 2.49 Comm | 0.040868 | 0.040868 | 0.040868 | 0.0 | 2.17 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 0.05 Other | | 0.1511 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 1524262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524262 -380.48107 -380.48107 -107.19541 15.413305 246.17261 -583.17215 -380.48107 0 1524300 -380.48194 -380.48194 -36.920696 4.9259163 -108.03964 -7.6483674 -380.48194 0 1524400 -380.48219 -380.48219 3.4331511 -0.50686652 6.0954224 4.7108974 -380.48219 0 1524500 -380.4822 -380.4822 1.3242332 0.53547476 1.7327121 1.7045128 -380.4822 0 1524600 -380.4822 -380.4822 0.16351513 0.54547305 0.31581218 -0.37073984 -380.4822 0 1524700 -380.4822 -380.4822 -0.004465814 -0.013227943 -0.0024947875 0.0023252885 -380.4822 0 1524800 -380.4822 -380.4822 6.5189847e-05 -0.00010096925 -2.3124395e-05 0.00031966319 -380.4822 0 1524900 -380.4822 -380.4822 1.1505383e-05 1.5347721e-05 7.576133e-06 1.1592296e-05 -380.4822 0 1525000 -380.4822 -380.4822 1.1854912e-07 1.0841487e-06 2.1420054e-08 -7.4992144e-07 -380.4822 0 1525100 -380.4822 -380.4822 1.1009328e-09 1.939075e-09 1.924357e-09 -5.6063352e-10 -380.4822 0 1525147 -380.4822 -380.4822 -4.7042618e-10 -2.1253033e-10 1.8351595e-09 -3.0339077e-09 -380.4822 0 Loop time of 1.70066 on 1 procs for 885 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 = -380.481069821 -380.482196791 -380.482196791 Force two-norm initial, final = 0.561144 3.52319e-12 Force max component initial, final = 0.509408 2.65079e-12 Final line search alpha, max atom move = 1 2.65079e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4829 | 1.4829 | 1.4829 | 0.0 | 87.20 Neigh | 0.065109 | 0.065109 | 0.065109 | 0.0 | 3.83 Comm | 0.039636 | 0.039636 | 0.039636 | 0.0 | 2.33 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.0009799 | 0.0009799 | 0.0009799 | 0.0 | 0.06 Other | | 0.1118 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36010 ave 36010 max 36010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36010 Ave neighs/atom = 310.431 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525147 -380.55907 -380.55907 -120.99742 -143.63699 281.72287 -501.07812 -380.55907 0 1525200 -380.55987 -380.55987 6.4392338 7.6151713 2.1671413 9.5353887 -380.55987 0 1525300 -380.55993 -380.55993 7.5233111 6.5951752 5.994128 9.9806302 -380.55993 0 1525400 -380.55993 -380.55993 0.38985012 1.5631085 -1.1470098 0.75345167 -380.55993 0 1525500 -380.55993 -380.55993 -0.056173504 -0.19863739 1.1070532 -1.0769363 -380.55993 0 1525600 -380.55993 -380.55993 0.0031957977 -0.01168701 0.020433222 0.00084118144 -380.55993 0 1525700 -380.55993 -380.55993 3.3067529e-06 0.00011632612 -6.1460486e-05 -4.4945371e-05 -380.55993 0 1525800 -380.55993 -380.55993 1.683763e-07 1.6171943e-07 2.1809813e-07 1.2531133e-07 -380.55993 0 1525840 -380.55993 -380.55993 8.8926965e-09 -1.0565767e-07 1.2954302e-07 2.7927449e-09 -380.55993 0 Loop time of 1.38555 on 1 procs for 693 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 = -380.559069141 -380.559928244 -380.559928244 Force two-norm initial, final = 0.523725 1.49182e-10 Force max component initial, final = 0.437659 1.13109e-10 Final line search alpha, max atom move = 1 1.13109e-10 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2067 | 1.2067 | 1.2067 | 0.0 | 87.09 Neigh | 0.047631 | 0.047631 | 0.047631 | 0.0 | 3.44 Comm | 0.033422 | 0.033422 | 0.033422 | 0.0 | 2.41 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.06 Other | | 0.09684 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36042 ave 36042 max 36042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36042 Ave neighs/atom = 310.707 Neighbor list builds = 63 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525840 -380.61128 -380.61128 -146.70284 -320.92494 274.53879 -393.72237 -380.61128 0 1525900 -380.61185 -380.61185 -9.9718707 -6.9711537 -11.579183 -11.365276 -380.61185 0 1526000 -380.61188 -380.61188 -1.2894086 -1.4029425 -1.3040623 -1.1612209 -380.61188 0 1526100 -380.61188 -380.61188 -0.02188161 0.064696328 -0.25726462 0.12692346 -380.61188 0 1526200 -380.61188 -380.61188 2.5906029 1.6539405 3.463258 2.6546102 -380.61188 0 1526300 -380.61188 -380.61188 0.037551502 0.080212813 0.017465418 0.014976276 -380.61188 0 1526400 -380.61188 -380.61188 0.0035690489 0.0079980217 0.00096284553 0.0017462796 -380.61188 0 1526500 -380.61188 -380.61188 0.00020161363 -0.00010468129 0.00027353964 0.00043598254 -380.61188 0 1526525 -380.61188 -380.61188 -3.0544614e-05 -0.00011262276 5.626181e-05 -3.5272894e-05 -380.61188 0 Loop time of 1.32999 on 1 procs for 685 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.611279468 -380.611879342 -380.611879342 Force two-norm initial, final = 0.508712 1.41048e-07 Force max component initial, final = 0.343857 9.8365e-08 Final line search alpha, max atom move = 1 9.8365e-08 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1511 | 1.1511 | 1.1511 | 0.0 | 86.55 Neigh | 0.052718 | 0.052718 | 0.052718 | 0.0 | 3.96 Comm | 0.032206 | 0.032206 | 0.032206 | 0.0 | 2.42 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.01 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.06 Other | | 0.09299 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 1526525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526525 -380.63868 -380.63868 -177.56878 -490.47185 229.69822 -271.9327 -380.63868 0 1526600 -380.63905 -380.63905 -7.7234124 -16.155673 -21.919238 14.904674 -380.63905 0 1526700 -380.63907 -380.63907 1.0462585 -0.99855873 3.5301403 0.60719379 -380.63907 0 1526800 -380.63907 -380.63907 0.098509919 0.21485845 -0.034271228 0.11494253 -380.63907 0 1526900 -380.63907 -380.63907 0.00035151628 -0.0010301343 0.00014243031 0.0019422528 -380.63907 0 1527000 -380.63907 -380.63907 0.0012170304 0.0008166242 0.00077858927 0.0020558779 -380.63907 0 1527100 -380.63907 -380.63907 2.2704809e-05 1.7794329e-05 2.9289524e-05 2.1030574e-05 -380.63907 0 1527200 -380.63907 -380.63907 9.5330058e-08 -4.5751155e-08 8.335529e-08 2.4838604e-07 -380.63907 0 1527214 -380.63907 -380.63907 -2.8417657e-07 -2.2019183e-07 -4.1911416e-07 -2.1322371e-07 -380.63907 0 Loop time of 1.37255 on 1 procs for 689 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.638676199 -380.63906713 -380.63906713 Force two-norm initial, final = 0.532065 4.64471e-10 Force max component initial, final = 0.428303 3.65844e-10 Final line search alpha, max atom move = 1 3.65844e-10 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1721 | 1.1721 | 1.1721 | 0.0 | 85.39 Neigh | 0.079399 | 0.079399 | 0.079399 | 0.0 | 5.78 Comm | 0.032444 | 0.032444 | 0.032444 | 0.0 | 2.36 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.06 Other | | 0.08773 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 104 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527214 -380.64256 -380.64256 -142.89097 -534.48417 220.56276 -114.7515 -380.64256 0 1527300 -380.64275 -380.64275 5.2328289 0.089538792 4.042268 11.56668 -380.64275 0 1527400 -380.64276 -380.64276 0.72569052 0.22397063 2.1237404 -0.17063948 -380.64276 0 1527500 -380.64276 -380.64276 0.043090944 0.2077915 -0.15919672 0.080678054 -380.64276 0 1527600 -380.64276 -380.64276 -0.0667792 -0.069792715 -0.059918046 -0.070626839 -380.64276 0 1527700 -380.64276 -380.64276 -0.0031165497 -0.015035906 0.022287402 -0.016601145 -380.64276 0 1527800 -380.64276 -380.64276 0.00080046035 0.0020184166 0.0011825559 -0.00079959144 -380.64276 0 1527900 -380.64276 -380.64276 -0.0003003564 -0.00094800245 -0.00056236108 0.00060929434 -380.64276 0 1528000 -380.64276 -380.64276 2.0628039e-07 2.1146545e-07 4.2234286e-07 -1.4967156e-08 -380.64276 0 1528034 -380.64276 -380.64276 -1.8901257e-06 -2.2505104e-06 -2.8366436e-06 -5.8322313e-07 -380.64276 0 Loop time of 1.64755 on 1 procs for 820 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 = -380.642556983 -380.642756427 -380.642756427 Force two-norm initial, final = 0.515954 3.20647e-09 Force max component initial, final = 0.466673 2.47588e-09 Final line search alpha, max atom move = 1 2.47588e-09 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.462 | 1.462 | 1.462 | 0.0 | 88.74 Neigh | 0.036298 | 0.036298 | 0.036298 | 0.0 | 2.20 Comm | 0.036237 | 0.036237 | 0.036237 | 0.0 | 2.20 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.06 Other | | 0.1118 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5945 ave 5945 max 5945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36070 ave 36070 max 36070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36070 Ave neighs/atom = 310.948 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528034 -380.62313 -380.62313 -46.369704 -446.75055 248.67001 58.971434 -380.62313 0 1528100 -380.62324 -380.62324 -1.2818053 0.93287766 5.0250312 -9.8033246 -380.62324 0 1528200 -380.62324 -380.62324 1.0005948 0.74983064 2.1716966 0.08025724 -380.62324 0 1528300 -380.62324 -380.62324 0.0030536062 -0.0012636365 0.0061066841 0.0043177711 -380.62324 0 1528400 -380.62324 -380.62324 -0.0045335821 -0.0059275293 -0.0028600443 -0.0048131728 -380.62324 0 1528500 -380.62324 -380.62324 -1.2689449e-07 6.5281264e-07 5.617953e-07 -1.5952914e-06 -380.62324 0 1528536 -380.62324 -380.62324 8.8908729e-08 -2.5162665e-07 4.2411096e-07 9.4241873e-08 -380.62324 0 Loop time of 0.998227 on 1 procs for 502 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.62312695 -380.623238092 -380.623238092 Force two-norm initial, final = 0.449648 4.58097e-10 Force max component initial, final = 0.390031 3.70168e-10 Final line search alpha, max atom move = 1 3.70168e-10 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88359 | 0.88359 | 0.88359 | 0.0 | 88.52 Neigh | 0.0076389 | 0.0076389 | 0.0076389 | 0.0 | 0.77 Comm | 0.036404 | 0.036404 | 0.036404 | 0.0 | 3.65 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.06 Other | | 0.06989 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1528536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528536 -380.67008 -380.67008 -221.71896 -137.13815 -175.40177 -352.61695 -380.67008 0 1528600 -380.67038 -380.67038 -33.323637 -40.411565 -32.086516 -27.47283 -380.67038 0 1528700 -380.6704 -380.6704 -0.011338559 1.7461857 -4.1847465 2.4045451 -380.6704 0 1528800 -380.6704 -380.6704 0.025048211 0.049568626 -0.1702772 0.1958532 -380.6704 0 1528900 -380.6704 -380.6704 0.00025518266 0.00062987925 -8.8501479e-05 0.0002241702 -380.6704 0 1529000 -380.6704 -380.6704 -8.295599e-08 -2.3393235e-06 -1.8395151e-06 3.9299706e-06 -380.6704 0 1529065 -380.6704 -380.6704 1.978455e-08 2.0497785e-08 2.1260815e-08 1.7595048e-08 -380.6704 0 Loop time of 1.50725 on 1 procs for 529 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 = -380.670084196 -380.670395784 -380.670395784 Force two-norm initial, final = 0.36802 3.49907e-11 Force max component initial, final = 0.307839 1.85587e-11 Final line search alpha, max atom move = 1 1.85587e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2282 | 1.2282 | 1.2282 | 0.0 | 81.49 Neigh | 0.10147 | 0.10147 | 0.10147 | 0.0 | 6.73 Comm | 0.056261 | 0.056261 | 0.056261 | 0.0 | 3.73 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.04 Other | | 0.1206 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 132 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529065 -380.63302 -380.63302 117.93772 -238.48147 347.93124 244.36339 -380.63302 0 1529100 -380.63319 -380.63319 -17.340273 -7.7115165 -21.563816 -22.745487 -380.63319 0 1529200 -380.6332 -380.6332 2.8446871 1.2923807 3.028979 4.2127017 -380.6332 0 1529300 -380.63321 -380.63321 2.5292836 1.1524753 3.4288335 3.006542 -380.63321 0 1529400 -380.63321 -380.63321 -1.0134711 -0.99748657 -1.2603777 -0.78254894 -380.63321 0 1529500 -380.63321 -380.63321 -0.32479598 -0.37430823 -0.22309979 -0.37697993 -380.63321 0 1529600 -380.63321 -380.63321 -0.0247828 -0.023026319 -0.033196226 -0.018125855 -380.63321 0 1529700 -380.63321 -380.63321 -0.00027766036 -0.00060031038 -0.00029086199 5.8191285e-05 -380.63321 0 1529800 -380.63321 -380.63321 1.2035615e-07 2.3555075e-07 -5.603876e-07 6.8590531e-07 -380.63321 0 1529900 -380.63321 -380.63321 2.8147368e-09 5.3141782e-09 -3.7526755e-09 6.8827076e-09 -380.63321 0 1529945 -380.63321 -380.63321 -7.3265491e-09 -8.5130152e-09 -5.7854174e-09 -7.6812148e-09 -380.63321 0 Loop time of 1.78856 on 1 procs for 880 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 = -380.633015722 -380.633206198 -380.633206198 Force two-norm initial, final = 0.426749 1.25151e-11 Force max component initial, final = 0.303704 7.43318e-12 Final line search alpha, max atom move = 1 7.43318e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5739 | 1.5739 | 1.5739 | 0.0 | 88.00 Neigh | 0.035212 | 0.035212 | 0.035212 | 0.0 | 1.97 Comm | 0.03974 | 0.03974 | 0.03974 | 0.0 | 2.22 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.01 Modify | 0.0010533 | 0.0010533 | 0.0010533 | 0.0 | 0.06 Other | | 0.1385 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 40 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529945 -380.57636 -380.57636 246.7743 -67.831489 377.14027 431.01411 -380.57636 0 1530000 -380.57687 -380.57687 -1.8241803 29.263581 -13.685023 -21.051099 -380.57687 0 1530100 -380.57688 -380.57688 -1.2057157 -1.8588364 -3.4792167 1.7209058 -380.57688 0 1530200 -380.57688 -380.57688 0.50888504 2.6342851 1.3117137 -2.4193437 -380.57688 0 1530300 -380.57688 -380.57688 -0.29542268 -0.32531817 -0.31760943 -0.24334044 -380.57688 0 1530400 -380.57688 -380.57688 0.0029047215 -0.020466315 0.010094074 0.019086406 -380.57688 0 1530500 -380.57688 -380.57688 3.8932732e-05 0.00013977755 -0.00038459572 0.00036161636 -380.57688 0 1530533 -380.57688 -380.57688 -2.728796e-05 -1.3636517e-05 -3.6841797e-05 -3.1385566e-05 -380.57688 0 Loop time of 1.34788 on 1 procs for 588 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 = -380.576363385 -380.57688341 -380.57688341 Force two-norm initial, final = 0.508331 4.4579e-08 Force max component initial, final = 0.376254 3.21609e-08 Final line search alpha, max atom move = 1 3.21609e-08 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1894 | 1.1894 | 1.1894 | 0.0 | 88.25 Neigh | 0.01946 | 0.01946 | 0.01946 | 0.0 | 1.44 Comm | 0.026306 | 0.026306 | 0.026306 | 0.0 | 1.95 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.05 Other | | 0.1118 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36046 ave 36046 max 36046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36046 Ave neighs/atom = 310.741 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 : 1530533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530533 -380.50842 -380.50842 304.44137 -40.422989 358.17814 595.56896 -380.50842 0 1530600 -380.50954 -380.50954 -2.7389538 -2.9201659 -4.0824889 -1.2142064 -380.50954 0 1530700 -380.50955 -380.50955 -1.6848681 -1.3252405 -2.1958664 -1.5334974 -380.50955 0 1530800 -380.50956 -380.50956 0.20611135 -0.41160366 -0.23608219 1.2660199 -380.50956 0 1530900 -380.50956 -380.50956 0.0065000987 0.039287643 -0.31294143 0.29315408 -380.50956 0 1530948 -380.50956 -380.50956 0.07945814 0.048022453 0.090116238 0.10023573 -380.50956 0 Loop time of 0.817231 on 1 procs for 415 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.508417626 -380.509555998 -380.509555998 Force two-norm initial, final = 0.617785 0.000146817 Force max component initial, final = 0.519986 8.75126e-05 Final line search alpha, max atom move = 1 8.75126e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69073 | 0.69073 | 0.69073 | 0.0 | 84.52 Neigh | 0.051289 | 0.051289 | 0.051289 | 0.0 | 6.28 Comm | 0.020108 | 0.020108 | 0.020108 | 0.0 | 2.46 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.06 Other | | 0.05451 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36014 ave 36014 max 36014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36014 Ave neighs/atom = 310.466 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 : 1530948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530948 -380.43863 -380.43863 251.20351 -177.35142 298.90307 632.05889 -380.43863 0 1531000 -380.44 -380.44 3.6735046 11.840821 -4.2705397 3.4502326 -380.44 0 1531100 -380.44005 -380.44005 4.631649 5.8398657 2.6094363 5.4456449 -380.44005 0 1531200 -380.44005 -380.44005 0.70100849 0.67063595 1.8518405 -0.419451 -380.44005 0 1531300 -380.44005 -380.44005 -0.1149301 -0.44422981 -0.23587925 0.33531876 -380.44005 0 1531400 -380.44005 -380.44005 0.17469984 0.23547177 0.066934753 0.22169299 -380.44005 0 1531500 -380.44005 -380.44005 -0.037061845 -0.066363535 -0.071360013 0.026538014 -380.44005 0 1531600 -380.44005 -380.44005 -0.007515044 0.0069421284 -0.0042244528 -0.025262808 -380.44005 0 1531700 -380.44005 -380.44005 0.00010373864 0.0011056328 0.0019952317 -0.0027896486 -380.44005 0 1531800 -380.44005 -380.44005 8.7561092e-07 -7.8458991e-06 8.2394644e-06 2.2332675e-06 -380.44005 0 1531900 -380.44005 -380.44005 -1.3465552e-08 -2.393391e-08 -3.231484e-08 1.5852093e-08 -380.44005 0 1531930 -380.44005 -380.44005 4.1827813e-09 2.7086061e-09 4.81697e-09 5.0227677e-09 -380.44005 0 Loop time of 2.04723 on 1 procs for 982 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 = -380.438633406 -380.44005345 -380.44005345 Force two-norm initial, final = 0.641775 8.94349e-12 Force max component initial, final = 0.551957 4.38578e-12 Final line search alpha, max atom move = 1 4.38578e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8014 | 1.8014 | 1.8014 | 0.0 | 87.99 Neigh | 0.056557 | 0.056557 | 0.056557 | 0.0 | 2.76 Comm | 0.048516 | 0.048516 | 0.048516 | 0.0 | 2.37 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0011706 | 0.0011706 | 0.0011706 | 0.0 | 0.06 Other | | 0.1394 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531930 -380.37409 -380.37409 125.08136 -382.94718 223.8854 534.30585 -380.37409 0 1532000 -380.37516 -380.37516 0.31689137 9.0090688 -3.0437775 -5.0146172 -380.37516 0 1532100 -380.37517 -380.37517 1.8564894 1.8134146 2.1594831 1.5965707 -380.37517 0 1532200 -380.37517 -380.37517 -0.21574806 -0.78175965 -0.16854091 0.30305637 -380.37517 0 1532300 -380.37517 -380.37517 -0.034590911 -0.15169892 -0.12366693 0.17159312 -380.37517 0 1532400 -380.37517 -380.37517 0.088499383 0.1690704 0.23737756 -0.14094981 -380.37517 0 1532500 -380.37517 -380.37517 -0.00039904777 -0.026015809 0.0018114984 0.023007167 -380.37517 0 1532600 -380.37517 -380.37517 0.019486477 -0.012642906 0.029378727 0.041723609 -380.37517 0 1532700 -380.37517 -380.37517 0.00036481277 0.0016240225 0.00072449339 -0.0012540776 -380.37517 0 1532800 -380.37517 -380.37517 -3.4618435e-06 -9.4263172e-07 -1.7745876e-06 -7.6683112e-06 -380.37517 0 1532820 -380.37517 -380.37517 1.0866353e-07 2.7873404e-06 -4.7148517e-06 2.2535019e-06 -380.37517 0 Loop time of 1.77207 on 1 procs for 890 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 = -380.374085624 -380.375172647 -380.375172647 Force two-norm initial, final = 0.615199 5.23302e-09 Force max component initial, final = 0.466675 4.11806e-09 Final line search alpha, max atom move = 1 4.11806e-09 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5753 | 1.5753 | 1.5753 | 0.0 | 88.89 Neigh | 0.040227 | 0.040227 | 0.040227 | 0.0 | 2.27 Comm | 0.03886 | 0.03886 | 0.03886 | 0.0 | 2.19 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.01 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.06 Other | | 0.1164 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 1532820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532820 -380.32027 -380.32027 31.244769 -442.91429 146.34306 390.30554 -380.32027 0 1532900 -380.32087 -380.32087 -6.4081918 -11.907229 -5.3109061 -2.0064408 -380.32087 0 1533000 -380.32087 -380.32087 -2.9935022 -3.0002317 -2.4703131 -3.5099617 -380.32087 0 1533100 -380.32087 -380.32087 0.064949537 0.066447267 0.022147028 0.10625432 -380.32087 0 1533200 -380.32087 -380.32087 -0.0028282013 -0.0082255598 -0.0047430377 0.0044839934 -380.32087 0 1533300 -380.32087 -380.32087 -0.00023990753 0.0018617355 0.00046853379 -0.0030499918 -380.32087 0 1533400 -380.32087 -380.32087 -9.3220086e-07 -3.6897752e-06 -5.3832623e-06 6.2764349e-06 -380.32087 0 1533500 -380.32087 -380.32087 4.5755231e-07 2.5032495e-07 7.3856226e-07 3.8376974e-07 -380.32087 0 1533544 -380.32087 -380.32087 -1.3804159e-08 2.5964723e-08 -7.6997696e-08 9.6204972e-09 -380.32087 0 Loop time of 1.54157 on 1 procs for 724 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 = -380.32026617 -380.320872789 -380.320872789 Force two-norm initial, final = 0.536121 1.06944e-10 Force max component initial, final = 0.38689 6.72546e-11 Final line search alpha, max atom move = 1 6.72546e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3499 | 1.3499 | 1.3499 | 0.0 | 87.57 Neigh | 0.04717 | 0.04717 | 0.04717 | 0.0 | 3.06 Comm | 0.044777 | 0.044777 | 0.044777 | 0.0 | 2.90 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.06 Other | | 0.0987 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 1533544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533544 -380.28447 -380.28447 0.61090604 -298.27268 70.568336 229.53707 -380.28447 0 1533600 -380.28467 -380.28467 6.6513235 7.6443559 2.0170204 10.292594 -380.28467 0 1533700 -380.28469 -380.28469 -1.2460772 -3.01365 -1.8866908 1.1621094 -380.28469 0 1533800 -380.28469 -380.28469 -0.0423153 0.048383187 0.075768932 -0.25109802 -380.28469 0 1533900 -380.28469 -380.28469 -0.00015070913 -0.0047666099 0.0029316292 0.0013828533 -380.28469 0 1534000 -380.28469 -380.28469 -0.00020816309 0.00010493449 -0.00079184988 6.2426106e-05 -380.28469 0 1534100 -380.28469 -380.28469 -6.5816196e-09 3.447027e-08 -6.1645119e-08 7.4299899e-09 -380.28469 0 1534200 -380.28469 -380.28469 -1.5427736e-09 -7.0545808e-10 -1.3783263e-09 -2.5445364e-09 -380.28469 0 1534238 -380.28469 -380.28469 -1.9611255e-08 -1.5391751e-08 -1.1740342e-08 -3.1701671e-08 -380.28469 0 Loop time of 1.42783 on 1 procs for 694 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 = -380.284470042 -380.284688033 -380.284688033 Force two-norm initial, final = 0.336979 3.27637e-11 Force max component initial, final = 0.260554 2.76893e-11 Final line search alpha, max atom move = 1 2.76893e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2466 | 1.2466 | 1.2466 | 0.0 | 87.31 Neigh | 0.038804 | 0.038804 | 0.038804 | 0.0 | 2.72 Comm | 0.043881 | 0.043881 | 0.043881 | 0.0 | 3.07 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.06 Other | | 0.09755 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 1534238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534238 -380.27235 -380.27235 -23.816532 -86.688979 -12.422872 27.662255 -380.27235 0 1534300 -380.27238 -380.27238 -2.6187795 9.1101231 -7.9215678 -9.0448937 -380.27238 0 1534400 -380.27238 -380.27238 -0.50945099 -0.43537256 -1.2715678 0.17858735 -380.27238 0 1534500 -380.27238 -380.27238 0.20416636 -0.22918491 0.28442333 0.55726066 -380.27238 0 1534600 -380.27238 -380.27238 0.02687304 0.055801517 0.003676109 0.021141494 -380.27238 0 1534700 -380.27238 -380.27238 1.151114e-05 0.000397563 0.00021816001 -0.00058118959 -380.27238 0 1534800 -380.27238 -380.27238 -3.4250299e-07 -3.0921759e-06 -1.7954079e-06 3.8600749e-06 -380.27238 0 1534900 -380.27238 -380.27238 3.0915859e-09 -9.6046637e-11 -4.9556132e-09 1.4326418e-08 -380.27238 0 1534936 -380.27238 -380.27238 1.6247829e-08 7.284155e-08 -7.8688618e-09 -1.6229201e-08 -380.27238 0 Loop time of 1.45365 on 1 procs for 698 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 = -380.272351082 -380.272381301 -380.272381301 Force two-norm initial, final = 0.0815171 6.74503e-11 Force max component initial, final = 0.0757275 6.36331e-11 Final line search alpha, max atom move = 1 6.36331e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3071 | 1.3071 | 1.3071 | 0.0 | 89.92 Neigh | 0.015621 | 0.015621 | 0.015621 | 0.0 | 1.07 Comm | 0.031281 | 0.031281 | 0.031281 | 0.0 | 2.15 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.06 Other | | 0.09869 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1534936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534936 -380.28511 -380.28511 -52.213073 127.51046 -97.335028 -186.81465 -380.28511 0 1535000 -380.28527 -380.28527 0.25075647 3.7814795 -4.5189508 1.4897408 -380.28527 0 1535100 -380.28528 -380.28528 6.2105763 4.938791 6.3997019 7.293236 -380.28528 0 1535200 -380.28528 -380.28528 -1.6085599 -1.5668333 -2.561262 -0.69758434 -380.28528 0 1535300 -380.28528 -380.28528 -0.091912353 0.074076976 -0.3748258 0.025011762 -380.28528 0 1535400 -380.28528 -380.28528 -0.054875373 -0.0066398923 -0.19582645 0.037840226 -380.28528 0 1535500 -380.28528 -380.28528 -0.003647925 -0.0010297892 -0.0080563995 -0.0018575864 -380.28528 0 1535600 -380.28528 -380.28528 -0.00021472402 -6.2371493e-05 -0.00032917014 -0.00025263041 -380.28528 0 1535700 -380.28528 -380.28528 6.2990199e-07 2.7225185e-06 -1.4445006e-06 6.1168808e-07 -380.28528 0 1535750 -380.28528 -380.28528 1.4347846e-08 1.442676e-08 2.7238788e-08 1.3779914e-09 -380.28528 0 Loop time of 1.75373 on 1 procs for 814 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 = -380.285107076 -380.285276737 -380.285276737 Force two-norm initial, final = 0.218685 3.25947e-11 Force max component initial, final = 0.16319 2.37938e-11 Final line search alpha, max atom move = 1 2.37938e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5757 | 1.5757 | 1.5757 | 0.0 | 89.85 Neigh | 0.025591 | 0.025591 | 0.025591 | 0.0 | 1.46 Comm | 0.03682 | 0.03682 | 0.03682 | 0.0 | 2.10 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.05 Other | | 0.1145 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1535750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535750 -380.31963 -380.31963 -90.468709 286.0186 -178.63712 -378.78761 -380.31963 0 1535800 -380.32019 -380.32019 9.2310313 13.479031 4.9944535 9.2196095 -380.32019 0 1535900 -380.32021 -380.32021 -1.7425753 4.1277529 -0.66993608 -8.6855427 -380.32021 0 1536000 -380.32021 -380.32021 -2.9041406 -2.6234308 -2.8820515 -3.2069396 -380.32021 0 1536100 -380.32021 -380.32021 0.087096662 0.17117396 0.27592087 -0.18580485 -380.32021 0 1536200 -380.32021 -380.32021 0.074350755 -0.20357866 0.040735074 0.38589585 -380.32021 0 1536293 -380.32021 -380.32021 -0.011645973 -0.02393554 -0.026371498 0.015369121 -380.32021 0 Loop time of 1.16803 on 1 procs for 543 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 = -380.319625719 -380.320213015 -380.320213015 Force two-norm initial, final = 0.448925 3.39427e-05 Force max component initial, final = 0.330869 2.30351e-05 Final line search alpha, max atom move = 1 2.30351e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0212 | 1.0212 | 1.0212 | 0.0 | 87.43 Neigh | 0.045672 | 0.045672 | 0.045672 | 0.0 | 3.91 Comm | 0.025853 | 0.025853 | 0.025853 | 0.0 | 2.21 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.05 Other | | 0.07457 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1536293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536293 -380.37073 -380.37073 -183.46041 262.28892 -262.605 -550.06515 -380.37073 0 1536300 -380.37148 -380.37148 -46.433952 -25.855932 -144.24212 30.796198 -380.37148 0 1536400 -380.3719 -380.3719 -0.24887997 1.8849006 -5.0695712 2.4380307 -380.3719 0 1536500 -380.3719 -380.3719 -1.1383402 -2.6484823 -0.49289956 -0.27363867 -380.3719 0 1536600 -380.3719 -380.3719 0.25554894 0.19321988 0.38082057 0.19260636 -380.3719 0 1536700 -380.3719 -380.3719 0.0020260864 0.0015096627 0.0016869274 0.002881669 -380.3719 0 1536800 -380.3719 -380.3719 4.5136682e-06 -4.6920836e-05 4.7397387e-05 1.3064453e-05 -380.3719 0 1536900 -380.3719 -380.3719 1.2286325e-06 2.0543896e-06 1.7218235e-06 -9.0315603e-08 -380.3719 0 1537000 -380.3719 -380.3719 4.613107e-09 1.8860401e-09 1.0395122e-09 1.0913769e-08 -380.3719 0 1537100 -380.3719 -380.3719 1.4955962e-08 2.0574784e-08 2.0955723e-08 3.3373777e-09 -380.3719 0 1537150 -380.3719 -380.3719 -6.0075833e-09 -1.9291756e-09 -1.0048902e-08 -6.0446718e-09 -380.3719 0 Loop time of 2.00729 on 1 procs for 857 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 = -380.370728716 -380.371901188 -380.371901188 Force two-norm initial, final = 0.589189 1.06175e-11 Force max component initial, final = 0.480438 8.77628e-12 Final line search alpha, max atom move = 1 8.77628e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7106 | 1.7106 | 1.7106 | 0.0 | 85.22 Neigh | 0.077935 | 0.077935 | 0.077935 | 0.0 | 3.88 Comm | 0.040638 | 0.040638 | 0.040638 | 0.0 | 2.02 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.0010242 | 0.0010242 | 0.0010242 | 0.0 | 0.05 Other | | 0.1769 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 1537150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537150 -380.43362 -380.43362 -287.80146 129.70133 -343.57842 -649.52729 -380.43362 0 1537200 -380.43509 -380.43509 -1.4645003 -4.6463101 50.633766 -50.380957 -380.43509 0 1537300 -380.43515 -380.43515 4.6343145 5.4171303 5.1207732 3.3650401 -380.43515 0 1537400 -380.43515 -380.43515 -0.74128779 -1.0882439 -1.4458748 0.31025524 -380.43515 0 1537500 -380.43515 -380.43515 -1.5179476 -0.86276804 -1.0821274 -2.6089474 -380.43515 0 1537600 -380.43515 -380.43515 0.0031020139 0.0087138854 0.0073961889 -0.0068040325 -380.43515 0 1537700 -380.43515 -380.43515 0.00072663891 0.0012913695 -7.1183575e-05 0.00095973084 -380.43515 0 1537800 -380.43515 -380.43515 -0.0004984233 -4.4268431e-05 -0.001154068 -0.00029693349 -380.43515 0 1537900 -380.43515 -380.43515 -7.384121e-08 1.3630291e-07 -1.3236845e-07 -2.2545809e-07 -380.43515 0 1538000 -380.43515 -380.43515 1.2180338e-08 5.6104964e-08 2.4742373e-08 -4.4306324e-08 -380.43515 0 1538016 -380.43515 -380.43515 2.0813142e-09 2.7535503e-09 2.9417475e-09 5.4864464e-10 -380.43515 0 Loop time of 1.91437 on 1 procs for 866 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 = -380.433624134 -380.43515025 -380.43515025 Force two-norm initial, final = 0.663663 4.39981e-12 Force max component initial, final = 0.567222 2.56867e-12 Final line search alpha, max atom move = 1 2.56867e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6652 | 1.6652 | 1.6652 | 0.0 | 86.98 Neigh | 0.070575 | 0.070575 | 0.070575 | 0.0 | 3.69 Comm | 0.042246 | 0.042246 | 0.042246 | 0.0 | 2.21 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0010343 | 0.0010343 | 0.0010343 | 0.0 | 0.05 Other | | 0.1351 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 1538016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538016 -380.50061 -380.50061 -308.36682 75.895981 -411.56478 -589.43167 -380.50061 0 1538100 -380.50172 -380.50172 6.7662517 10.748798 7.3020314 2.2479255 -380.50172 0 1538200 -380.50174 -380.50174 1.0814374 -1.247828 1.3596623 3.132478 -380.50174 0 1538300 -380.50174 -380.50174 -0.16338768 0.29788034 -0.51158565 -0.27645773 -380.50174 0 1538400 -380.50174 -380.50174 -0.94701906 -1.2421741 -0.79926385 -0.79961927 -380.50174 0 1538471 -380.50174 -380.50174 -0.097224375 -0.061483831 -0.13254831 -0.097640987 -380.50174 0 Loop time of 0.961367 on 1 procs for 455 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 = -380.50061021 -380.501740255 -380.501740255 Force two-norm initial, final = 0.640843 0.000155998 Force max component initial, final = 0.514629 0.000115721 Final line search alpha, max atom move = 1 0.000115721 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79914 | 0.79914 | 0.79914 | 0.0 | 83.13 Neigh | 0.076837 | 0.076837 | 0.076837 | 0.0 | 7.99 Comm | 0.023571 | 0.023571 | 0.023571 | 0.0 | 2.45 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.06 Other | | 0.06117 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 1538471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538471 -380.55969 -380.55969 -214.10318 180.66848 -437.95206 -385.02596 -380.55969 0 1538500 -380.56011 -380.56011 7.8510669 5.7996904 10.321453 7.4320574 -380.56011 0 1538600 -380.56015 -380.56015 5.1733681 6.739592 3.7307205 5.0497919 -380.56015 0 1538700 -380.56015 -380.56015 -0.034986535 0.2606245 0.98170622 -1.3472903 -380.56015 0 1538800 -380.56015 -380.56015 0.0090324177 0.00093687977 0.032539935 -0.0063795616 -380.56015 0 1538900 -380.56015 -380.56015 3.5273724e-05 0.00011996791 0.00010950813 -0.00012365487 -380.56015 0 1539000 -380.56015 -380.56015 5.8786243e-08 -4.1301601e-08 2.1315907e-07 4.5012625e-09 -380.56015 0 1539100 -380.56015 -380.56015 8.2050865e-09 1.284112e-08 1.6480792e-08 -4.706653e-09 -380.56015 0 1539147 -380.56015 -380.56015 2.4366991e-08 3.8043043e-08 2.864211e-08 6.4158187e-09 -380.56015 0 Loop time of 1.44 on 1 procs for 676 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.559693906 -380.560148886 -380.560148886 Force two-norm initial, final = 0.536812 4.24633e-11 Force max component initial, final = 0.382292 3.31958e-11 Final line search alpha, max atom move = 1 3.31958e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2871 | 1.2871 | 1.2871 | 0.0 | 89.38 Neigh | 0.028934 | 0.028934 | 0.028934 | 0.0 | 2.01 Comm | 0.030348 | 0.030348 | 0.030348 | 0.0 | 2.11 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.06 Other | | 0.09258 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1539147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539147 -380.59944 -380.59944 -68.069226 380.58337 -412.68966 -172.10139 -380.59944 0 1539200 -380.59962 -380.59962 -0.8321805 -1.628464 -0.65979286 -0.20828459 -380.59962 0 1539300 -380.59963 -380.59963 0.061135296 -0.011484794 0.13748469 0.057405992 -380.59963 0 1539400 -380.59963 -380.59963 0.017997025 -0.085831286 -0.058071468 0.19789383 -380.59963 0 1539500 -380.59963 -380.59963 0.0057892329 0.11009551 -0.039080197 -0.053647617 -380.59963 0 1539600 -380.59963 -380.59963 -1.6033352e-05 -2.2869727e-05 8.5286578e-06 -3.3758986e-05 -380.59963 0 1539700 -380.59963 -380.59963 -1.5041865e-07 6.5274722e-08 -2.54141e-07 -2.6238969e-07 -380.59963 0 1539708 -380.59963 -380.59963 -1.1445802e-07 3.6574438e-07 -7.2033963e-07 1.1221181e-08 -380.59963 0 Loop time of 1.1376 on 1 procs for 561 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 = -380.599444839 -380.599627665 -380.599627665 Force two-norm initial, final = 0.513074 7.64305e-10 Force max component initial, final = 0.360191 6.28866e-10 Final line search alpha, max atom move = 1 6.28866e-10 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0179 | 1.0179 | 1.0179 | 0.0 | 89.48 Neigh | 0.016333 | 0.016333 | 0.016333 | 0.0 | 1.44 Comm | 0.025022 | 0.025022 | 0.025022 | 0.0 | 2.20 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.06 Other | | 0.07753 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539708 -380.61412 -380.61412 72.119744 556.22516 -362.73926 22.873336 -380.61412 0 1539800 -380.61429 -380.61429 0.22403396 0.82770089 0.38066988 -0.5362689 -380.61429 0 1539900 -380.61429 -380.61429 0.09997919 0.022365176 0.056105751 0.22146664 -380.61429 0 1540000 -380.61429 -380.61429 0.39838649 0.64537263 0.05376115 0.49602569 -380.61429 0 1540100 -380.61429 -380.61429 0.30312224 0.33040581 0.43885172 0.14010918 -380.61429 0 1540200 -380.61429 -380.61429 0.0041605117 0.0050382499 0.0089184539 -0.0014751688 -380.61429 0 1540300 -380.61429 -380.61429 -4.8079814e-05 2.4962424e-05 -3.8284795e-05 -0.00013091707 -380.61429 0 1540400 -380.61429 -380.61429 -3.9765481e-07 8.1996503e-07 -4.9593998e-06 2.9464703e-06 -380.61429 0 1540500 -380.61429 -380.61429 -7.0652209e-09 1.1927946e-08 -1.5534625e-08 -1.7588985e-08 -380.61429 0 1540600 -380.61429 -380.61429 -3.9789333e-10 -5.7977846e-10 -8.1300779e-10 1.9910627e-10 -380.61429 0 Loop time of 1.83629 on 1 procs for 892 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 = -380.614121828 -380.614291435 -380.614291435 Force two-norm initial, final = 0.580112 1.37928e-12 Force max component initial, final = 0.485445 7.09816e-13 Final line search alpha, max atom move = 1 7.09816e-13 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6616 | 1.6616 | 1.6616 | 0.0 | 90.49 Neigh | 0.013119 | 0.013119 | 0.013119 | 0.0 | 0.71 Comm | 0.038509 | 0.038509 | 0.038509 | 0.0 | 2.10 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.06 Other | | 0.1218 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540600 -380.60215 -380.60215 182.20004 645.58122 -307.98251 209.0014 -380.60215 0 1540700 -380.60245 -380.60245 1.3604077 2.5947348 3.526568 -2.0400796 -380.60245 0 1540800 -380.60245 -380.60245 0.12024398 0.030180537 0.29090444 0.039646966 -380.60245 0 1540900 -380.60245 -380.60245 0.050358103 0.11427658 -0.012214823 0.049012554 -380.60245 0 1541000 -380.60245 -380.60245 0.0023481881 0.0015970591 0.0025924354 0.0028550699 -380.60245 0 1541100 -380.60245 -380.60245 -1.0911507e-07 5.7655226e-06 -8.4768295e-06 2.3839618e-06 -380.60245 0 1541200 -380.60245 -380.60245 -7.0169253e-10 -5.2845375e-10 1.4243207e-10 -1.7190559e-09 -380.60245 0 1541234 -380.60245 -380.60245 -8.2622801e-09 1.8576585e-09 -1.5123724e-08 -1.1520774e-08 -380.60245 0 Loop time of 1.39997 on 1 procs for 634 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 = -380.602147143 -380.60244922 -380.60244922 Force two-norm initial, final = 0.651527 1.76741e-11 Force max component initial, final = 0.563457 1.32058e-11 Final line search alpha, max atom move = 1 1.32058e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2545 | 1.2545 | 1.2545 | 0.0 | 89.61 Neigh | 0.017532 | 0.017532 | 0.017532 | 0.0 | 1.25 Comm | 0.027885 | 0.027885 | 0.027885 | 0.0 | 1.99 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.06 Other | | 0.09918 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541234 -380.56397 -380.56397 234.34544 604.79254 -267.42627 365.67003 -380.56397 0 1541300 -380.56451 -380.56451 10.162543 11.547745 6.8172745 12.122609 -380.56451 0 1541400 -380.56452 -380.56452 0.18440211 1.1474625 0.40784943 -1.0021056 -380.56452 0 1541500 -380.56452 -380.56452 2.3931965 0.99012284 3.3623774 2.8270893 -380.56452 0 1541600 -380.56452 -380.56452 0.048925216 0.066368774 0.015602326 0.064804548 -380.56452 0 1541700 -380.56452 -380.56452 0.025717449 0.025464004 0.027919795 0.023768548 -380.56452 0 1541800 -380.56452 -380.56452 0.0050505694 0.0061321267 0.0050760835 0.0039434981 -380.56452 0 1541900 -380.56452 -380.56452 0.0013469906 -0.0010533014 -0.00050781166 0.0056020849 -380.56452 0 1542000 -380.56452 -380.56452 1.2531202e-05 2.6117567e-05 3.3203564e-05 -2.1727525e-05 -380.56452 0 1542100 -380.56452 -380.56452 6.3045901e-08 1.6359229e-07 -5.2463897e-09 3.0791802e-08 -380.56452 0 1542200 -380.56452 -380.56452 7.1558263e-10 -4.2186649e-09 1.2468484e-09 5.1185644e-09 -380.56452 0 1542288 -380.56452 -380.56452 4.3837738e-10 4.5758076e-09 1.2696619e-09 -4.5303373e-09 -380.56452 0 Loop time of 2.46143 on 1 procs for 1054 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 = -380.563972182 -380.564519105 -380.564519105 Force two-norm initial, final = 0.662566 7.55123e-12 Force max component initial, final = 0.527923 3.99352e-12 Final line search alpha, max atom move = 1 3.99352e-12 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2327 | 2.2327 | 2.2327 | 0.0 | 90.71 Neigh | 0.023374 | 0.023374 | 0.023374 | 0.0 | 0.95 Comm | 0.049252 | 0.049252 | 0.049252 | 0.0 | 2.00 Output | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.01 Modify | 0.0012336 | 0.0012336 | 0.0012336 | 0.0 | 0.05 Other | | 0.1546 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1542288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542288 -380.50041 -380.50041 206.2538 424.69717 -268.04221 462.10643 -380.50041 0 1542300 -380.50102 -380.50102 -19.756929 -10.189541 -27.862117 -21.219131 -380.50102 0 1542400 -380.50117 -380.50117 -7.097522 -2.2384716 -7.2293114 -11.824783 -380.50117 0 1542500 -380.50118 -380.50118 -0.73542688 -1.5511225 0.20130281 -0.85646094 -380.50118 0 1542600 -380.50118 -380.50118 -0.018626218 -0.068669956 -0.14323488 0.15602619 -380.50118 0 1542700 -380.50118 -380.50118 -0.27544477 -0.033787424 -0.3294432 -0.46310367 -380.50118 0 1542758 -380.50118 -380.50118 -0.001923696 -0.0018372035 -0.0016389169 -0.0022949675 -380.50118 0 Loop time of 1.07171 on 1 procs for 470 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 = -380.500413664 -380.501176416 -380.501176416 Force two-norm initial, final = 0.600979 4.47609e-06 Force max component initial, final = 0.403442 2.00352e-06 Final line search alpha, max atom move = 1 2.00352e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93209 | 0.93209 | 0.93209 | 0.0 | 86.97 Neigh | 0.043324 | 0.043324 | 0.043324 | 0.0 | 4.04 Comm | 0.022006 | 0.022006 | 0.022006 | 0.0 | 2.05 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.05 Other | | 0.07362 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1542758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542758 -380.41195 -380.41195 146.11207 197.34272 -271.11193 512.10541 -380.41195 0 1542800 -380.41282 -380.41282 -2.7288187 -13.276094 6.7236707 -1.6340326 -380.41282 0 1542900 -380.41286 -380.41286 14.973592 7.1625629 19.488262 18.269951 -380.41286 0 1543000 -380.41286 -380.41286 1.2838545 2.0123994 1.3181729 0.52099136 -380.41286 0 1543100 -380.41287 -380.41287 0.3921563 -0.01725931 0.61467487 0.57905334 -380.41287 0 1543200 -380.41287 -380.41287 -0.00076659881 0.00097964907 -0.0064638272 0.0031843817 -380.41287 0 1543300 -380.41287 -380.41287 -0.00025772366 -8.6881186e-05 -0.00050954301 -0.00017674678 -380.41287 0 1543400 -380.41287 -380.41287 -4.3056756e-08 -3.0059833e-08 3.4900103e-09 -1.0260044e-07 -380.41287 0 1543440 -380.41287 -380.41287 4.148679e-10 8.7361963e-09 1.7478674e-09 -9.2394601e-09 -380.41287 0 Loop time of 1.33988 on 1 procs for 682 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.411950807 -380.412865043 -380.412865043 Force two-norm initial, final = 0.541858 1.37663e-11 Force max component initial, final = 0.447165 8.0667e-12 Final line search alpha, max atom move = 1 8.0667e-12 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1574 | 1.1574 | 1.1574 | 0.0 | 86.38 Neigh | 0.059454 | 0.059454 | 0.059454 | 0.0 | 4.44 Comm | 0.031038 | 0.031038 | 0.031038 | 0.0 | 2.32 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.06 Other | | 0.09105 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 1543440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543440 -380.30076 -380.30076 100.62144 -1.6118185 -240.5706 544.04674 -380.30076 0 1543500 -380.30183 -380.30183 1.8320173 8.3767644 -11.290337 8.4096248 -380.30183 0 1543600 -380.30187 -380.30187 1.1901817 1.061678 1.8449162 0.66395097 -380.30187 0 1543700 -380.30187 -380.30187 0.099357389 0.033919324 0.23129554 0.032857301 -380.30187 0 1543800 -380.30187 -380.30187 0.011701025 0.0094839014 0.0083986849 0.017220489 -380.30187 0 1543900 -380.30187 -380.30187 0.000133813 0.0001450729 0.00014924858 0.00010711752 -380.30187 0 1544000 -380.30187 -380.30187 1.0017564e-07 -5.2845954e-07 2.1440606e-07 6.1458041e-07 -380.30187 0 1544100 -380.30187 -380.30187 -2.768601e-09 -4.9242723e-09 -2.0959971e-09 -1.2855337e-09 -380.30187 0 1544198 -380.30187 -380.30187 -3.90186e-09 -7.5481297e-09 1.7949082e-09 -5.9523586e-09 -380.30187 0 Loop time of 1.73883 on 1 procs for 758 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 = -380.300761303 -380.301865645 -380.301865645 Force two-norm initial, final = 0.529391 8.91437e-12 Force max component initial, final = 0.475116 6.59271e-12 Final line search alpha, max atom move = 1 6.59271e-12 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5542 | 1.5542 | 1.5542 | 0.0 | 89.38 Neigh | 0.034789 | 0.034789 | 0.034789 | 0.0 | 2.00 Comm | 0.03335 | 0.03335 | 0.03335 | 0.0 | 1.92 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.05 Other | | 0.1154 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 1544198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544198 -380.17088 -380.17088 58.844546 -179.79418 -208.31658 564.6444 -380.17088 0 1544200 -380.17099 -380.17099 57.807221 85.46395 91.857379 -3.899667 -380.17099 0 1544300 -380.1723 -380.1723 -7.9300825 -12.402274 -24.473395 13.085422 -380.1723 0 1544400 -380.17231 -380.17231 -1.382411 -0.87411366 -1.3349817 -1.9381376 -380.17231 0 1544500 -380.17231 -380.17231 0.14035246 0.15152877 0.13127769 0.13825094 -380.17231 0 1544600 -380.17231 -380.17231 0.0019586591 -0.011251941 -0.0022055296 0.019333448 -380.17231 0 1544679 -380.17231 -380.17231 -0.0003712581 0.00044203699 -0.0024267728 0.00087096148 -380.17231 0 Loop time of 1.12436 on 1 procs for 481 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 = -380.170878624 -380.172308423 -380.172308423 Force two-norm initial, final = 0.561576 2.3186e-06 Force max component initial, final = 0.493154 2.11989e-06 Final line search alpha, max atom move = 1 2.11989e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97068 | 0.97068 | 0.97068 | 0.0 | 86.33 Neigh | 0.050657 | 0.050657 | 0.050657 | 0.0 | 4.51 Comm | 0.023634 | 0.023634 | 0.023634 | 0.0 | 2.10 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.05 Other | | 0.07867 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1544679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544679 -380.02717 -380.02717 11.446247 -357.78214 -191.29853 583.41941 -380.02717 0 1544700 -380.02894 -380.02894 -31.333859 -30.50923 -45.434994 -18.057351 -380.02894 0 1544800 -380.02917 -380.02917 4.7959807 5.3713688 4.9242169 4.0923563 -380.02917 0 1544900 -380.02917 -380.02917 0.017468419 0.12750678 0.015789805 -0.090891331 -380.02917 0 1545000 -380.02917 -380.02917 0.0065383127 0.0026977188 0.01345644 0.0034607788 -380.02917 0 1545079 -380.02917 -380.02917 -0.00024155328 -0.00018672577 0.00093981701 -0.0014777511 -380.02917 0 Loop time of 0.866747 on 1 procs for 400 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 = -380.027169399 -380.029173253 -380.029173253 Force two-norm initial, final = 0.637267 1.55509e-06 Force max component initial, final = 0.509596 1.29039e-06 Final line search alpha, max atom move = 1 1.29039e-06 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73037 | 0.73037 | 0.73037 | 0.0 | 84.27 Neigh | 0.0613 | 0.0613 | 0.0613 | 0.0 | 7.07 Comm | 0.02035 | 0.02035 | 0.02035 | 0.0 | 2.35 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.06 Other | | 0.05415 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1545079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545079 -379.87536 -379.87536 -7.9999078 -455.48438 -160.21746 591.70211 -379.87536 0 1545100 -379.87777 -379.87777 116.97327 46.749497 139.55014 164.62016 -379.87777 0 1545200 -379.87803 -379.87803 -11.486914 -26.863686 -7.9215125 0.32445678 -379.87803 0 1545300 -379.87804 -379.87804 0.38214896 -6.056861 5.7591618 1.4441461 -379.87804 0 1545400 -379.87804 -379.87804 0.038008902 0.25128348 -0.75860634 0.62134957 -379.87804 0 1545500 -379.87804 -379.87804 0.024591045 0.039853117 0.062699718 -0.0287797 -379.87804 0 1545600 -379.87804 -379.87804 0.0035035268 0.0032045288 0.0037774332 0.0035286183 -379.87804 0 1545700 -379.87804 -379.87804 4.5485999e-06 4.4860731e-05 -1.6755248e-05 -1.4459683e-05 -379.87804 0 1545800 -379.87804 -379.87804 8.1121937e-07 1.0635385e-06 1.3073187e-06 6.2800931e-08 -379.87804 0 1545891 -379.87804 -379.87804 -1.2363687e-08 -2.6532209e-08 2.1941596e-10 -1.0778267e-08 -379.87804 0 Loop time of 1.61648 on 1 procs for 812 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 = -379.875359845 -379.878040316 -379.878040316 Force two-norm initial, final = 0.687904 2.54925e-11 Force max component initial, final = 0.516873 2.3187e-11 Final line search alpha, max atom move = 1 2.3187e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3855 | 1.3855 | 1.3855 | 0.0 | 85.71 Neigh | 0.06724 | 0.06724 | 0.06724 | 0.0 | 4.16 Comm | 0.037997 | 0.037997 | 0.037997 | 0.0 | 2.35 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.06 Other | | 0.1246 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 Neighbor list builds = 83 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 : 1545891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545891 -379.72305 -379.72305 31.301132 -408.00687 -91.803319 593.71358 -379.72305 0 1545900 -379.72548 -379.72548 383.19083 523.46156 150.6796 475.43132 -379.72548 0 1546000 -379.72634 -379.72634 6.0969222 5.2632194 5.0956117 7.9319355 -379.72634 0 1546100 -379.72634 -379.72634 -0.16732951 -1.5562559 0.14029134 0.91397604 -379.72634 0 1546200 -379.72634 -379.72634 1.7064067 0.82881611 0.66613796 3.6242661 -379.72634 0 1546300 -379.72634 -379.72634 0.014328553 0.03219689 0.032485906 -0.021697138 -379.72634 0 1546400 -379.72634 -379.72634 0.0003686164 0.00031580718 0.00064502378 0.00014501826 -379.72634 0 1546500 -379.72634 -379.72634 0.0016354768 0.00073562249 0.0019356242 0.0022351837 -379.72634 0 1546600 -379.72634 -379.72634 6.672127e-07 2.518338e-06 1.6743347e-06 -2.1910347e-06 -379.72634 0 1546700 -379.72634 -379.72634 -9.9185881e-08 -6.9788443e-08 -1.5204564e-07 -7.5723562e-08 -379.72634 0 1546771 -379.72634 -379.72634 -1.7125987e-09 -8.9090008e-09 6.6942658e-09 -2.9230612e-09 -379.72634 0 Loop time of 1.99184 on 1 procs for 880 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 = -379.723053603 -379.726342268 -379.726342268 Force two-norm initial, final = 0.660798 1.11524e-11 Force max component initial, final = 0.518687 7.78704e-12 Final line search alpha, max atom move = 1 7.78704e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7453 | 1.7453 | 1.7453 | 0.0 | 87.62 Neigh | 0.089237 | 0.089237 | 0.089237 | 0.0 | 4.48 Comm | 0.039312 | 0.039312 | 0.039312 | 0.0 | 1.97 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.0010118 | 0.0010118 | 0.0010118 | 0.0 | 0.05 Other | | 0.1167 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 1546771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546771 -379.57905 -379.57905 95.239337 -296.34091 -16.449032 598.50796 -379.57905 0 1546800 -379.58255 -379.58255 -6.9291479 -7.9378034 4.9065676 -17.756208 -379.58255 0 1546900 -379.58279 -379.58279 -1.445733 0.090522572 -0.55128147 -3.8764401 -379.58279 0 1547000 -379.58279 -379.58279 -1.2854958 0.8886508 -3.4370351 -1.3081032 -379.58279 0 1547100 -379.58279 -379.58279 0.44054973 -0.55464668 1.0277524 0.84854346 -379.58279 0 1547200 -379.58279 -379.58279 0.031868868 0.029824226 -0.1161643 0.18194668 -379.58279 0 1547300 -379.58279 -379.58279 0.0037826117 0.0029509786 -0.0006480919 0.0090449485 -379.58279 0 1547400 -379.58279 -379.58279 0.0014308324 0.0014983301 0.0017458768 0.0010482904 -379.58279 0 1547500 -379.58279 -379.58279 8.3893769e-07 -5.0761002e-06 6.3433286e-06 1.2495848e-06 -379.58279 0 1547581 -379.58279 -379.58279 -7.1897534e-08 -9.4533326e-08 -3.5066791e-08 -8.6092484e-08 -379.58279 0 Loop time of 1.62966 on 1 procs for 810 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 = -379.579054476 -379.582787651 -379.582787651 Force two-norm initial, final = 0.614312 1.18105e-10 Force max component initial, final = 0.522975 8.26468e-11 Final line search alpha, max atom move = 1 8.26468e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4337 | 1.4337 | 1.4337 | 0.0 | 87.98 Neigh | 0.046407 | 0.046407 | 0.046407 | 0.0 | 2.85 Comm | 0.037137 | 0.037137 | 0.037137 | 0.0 | 2.28 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.06 Other | | 0.1113 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 55 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 : 1547581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547581 -379.45205 -379.45205 157.22536 -185.95289 45.944576 611.6844 -379.45205 0 1547600 -379.45541 -379.45541 115.48551 311.64844 219.45749 -184.64941 -379.45541 0 1547700 -379.456 -379.456 -0.17739198 2.1797073 -2.7252969 0.013413699 -379.456 0 1547800 -379.456 -379.456 -2.3186903 0.95217314 -1.0118461 -6.8963978 -379.456 0 1547900 -379.456 -379.456 -0.016884373 -0.95247852 -0.45951038 1.3613358 -379.456 0 1548000 -379.456 -379.456 0.65790122 0.68580125 0.88952695 0.39837547 -379.456 0 1548100 -379.456 -379.456 0.24383815 0.28177239 0.3354985 0.11424354 -379.456 0 1548200 -379.456 -379.456 0.0069233474 -0.0048840492 0.0078874251 0.017766666 -379.456 0 1548271 -379.456 -379.456 -0.0031469638 0.0090167786 -0.0082425116 -0.010215158 -379.456 0 Loop time of 1.44178 on 1 procs for 690 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.452053269 -379.456003176 -379.456003176 Force two-norm initial, final = 0.590195 1.43285e-05 Force max component initial, final = 0.534644 8.92811e-06 Final line search alpha, max atom move = 1 8.92811e-06 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2451 | 1.2451 | 1.2451 | 0.0 | 86.36 Neigh | 0.063063 | 0.063063 | 0.063063 | 0.0 | 4.37 Comm | 0.033856 | 0.033856 | 0.033856 | 0.0 | 2.35 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.06 Other | | 0.09871 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 1548271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548271 -379.34922 -379.34922 196.20941 -123.33123 89.667952 622.29152 -379.34922 0 1548300 -379.35252 -379.35252 -11.949259 -17.234208 24.737813 -43.351384 -379.35252 0 1548400 -379.35302 -379.35302 -13.703738 -22.706848 -4.7786752 -13.625692 -379.35302 0 1548500 -379.35302 -379.35302 4.0586963 2.5203438 6.2886334 3.3671117 -379.35302 0 1548600 -379.35302 -379.35302 -0.14824428 -0.74732858 -0.33948945 0.6420852 -379.35302 0 1548700 -379.35302 -379.35302 -0.012245062 -0.033266834 0.17980989 -0.18327824 -379.35302 0 1548800 -379.35302 -379.35302 -0.046398186 -0.062982241 -0.031157769 -0.045054549 -379.35302 0 1548900 -379.35302 -379.35302 -0.067146678 -0.084443232 -0.025701819 -0.091294984 -379.35302 0 1548909 -379.35302 -379.35302 -0.0053704088 -0.0085777042 0.0082075282 -0.015741051 -379.35302 0 Loop time of 1.26367 on 1 procs for 638 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.349218296 -379.353024657 -379.353024657 Force two-norm initial, final = 0.584385 2.01894e-05 Force max component initial, final = 0.544131 1.37637e-05 Final line search alpha, max atom move = 1 1.37637e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0935 | 1.0935 | 1.0935 | 0.0 | 86.53 Neigh | 0.055058 | 0.055058 | 0.055058 | 0.0 | 4.36 Comm | 0.029358 | 0.029358 | 0.029358 | 0.0 | 2.32 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.06 Other | | 0.08482 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35855 ave 35855 max 35855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35855 Ave neighs/atom = 309.095 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548909 -379.27366 -379.27366 160.76868 -207.169 110.08868 579.38637 -379.27366 0 1549000 -379.27647 -379.27647 -5.2729473 -17.433579 -0.86337907 2.478116 -379.27647 0 1549100 -379.27651 -379.27651 -0.45364849 -1.2217533 -1.8512897 1.7120975 -379.27651 0 1549200 -379.27651 -379.27651 0.10888615 0.079022421 0.060441171 0.18719485 -379.27651 0 1549300 -379.27651 -379.27651 -1.7916548e-05 -0.000125172 0.00021078036 -0.000139358 -379.27651 0 1549400 -379.27651 -379.27651 1.6707536e-05 2.0269626e-05 1.9694692e-05 1.0158291e-05 -379.27651 0 1549500 -379.27651 -379.27651 -4.431975e-09 5.4678769e-08 1.0959548e-07 -1.7757017e-07 -379.27651 0 1549537 -379.27651 -379.27651 4.1354048e-09 6.0490176e-09 7.4028275e-10 5.6169141e-09 -379.27651 0 Loop time of 1.37392 on 1 procs for 628 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 = -379.273662407 -379.276514083 -379.276514083 Force two-norm initial, final = 0.561741 8.94943e-12 Force max component initial, final = 0.506854 5.29499e-12 Final line search alpha, max atom move = 1 5.29499e-12 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1947 | 1.1947 | 1.1947 | 0.0 | 86.95 Neigh | 0.063111 | 0.063111 | 0.063111 | 0.0 | 4.59 Comm | 0.030006 | 0.030006 | 0.030006 | 0.0 | 2.18 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.05 Other | | 0.08524 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 1549537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549537 -379.22183 -379.22183 56.212751 -384.99644 98.164434 455.47026 -379.22183 0 1549600 -379.22323 -379.22323 19.029136 35.893112 12.447582 8.7467126 -379.22323 0 1549700 -379.22328 -379.22328 -1.4072823 7.6345925 -11.688187 -0.16825224 -379.22328 0 1549800 -379.22328 -379.22328 -0.69030208 0.34122899 1.4119065 -3.8240418 -379.22328 0 1549900 -379.22328 -379.22328 -0.016638545 1.2640856 -0.92698873 -0.38701247 -379.22328 0 1550000 -379.22328 -379.22328 0.22146045 0.25389482 0.13864802 0.2718385 -379.22328 0 1550100 -379.22328 -379.22328 -0.0029277317 0.0017662581 -0.00090445393 -0.0096449993 -379.22328 0 1550200 -379.22328 -379.22328 5.6203218e-06 -1.9453712e-05 4.6118277e-05 -9.8035995e-06 -379.22328 0 1550300 -379.22328 -379.22328 -2.3432241e-06 -3.1547801e-06 -8.8739535e-07 -2.9874967e-06 -379.22328 0 1550330 -379.22328 -379.22328 1.6959984e-10 5.2166963e-08 5.7978042e-08 -1.0963621e-07 -379.22328 0 Loop time of 1.62649 on 1 procs for 793 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.221825411 -379.223283601 -379.223283601 Force two-norm initial, final = 0.534848 2.11392e-10 Force max component initial, final = 0.398619 9.59366e-11 Final line search alpha, max atom move = 1 9.59366e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4038 | 1.4038 | 1.4038 | 0.0 | 86.31 Neigh | 0.071068 | 0.071068 | 0.071068 | 0.0 | 4.37 Comm | 0.038357 | 0.038357 | 0.038357 | 0.0 | 2.36 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.06 Other | | 0.1121 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 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 : 1550330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550330 -379.19044 -379.19044 18.428066 -319.53797 51.92829 322.89388 -379.19044 0 1550400 -379.19103 -379.19103 -6.5569547 -0.89827335 -9.312597 -9.4599937 -379.19103 0 1550500 -379.19106 -379.19106 -11.060045 -5.5171791 -12.307321 -15.355633 -379.19106 0 1550600 -379.19106 -379.19106 3.7443481 2.8024041 5.3429815 3.0876589 -379.19106 0 1550700 -379.19106 -379.19106 0.073346353 0.080674838 0.075684327 0.063679892 -379.19106 0 1550800 -379.19106 -379.19106 0.023102188 0.028458248 0.11911914 -0.07827082 -379.19106 0 1550900 -379.19106 -379.19106 0.016067474 0.019227652 0.020267606 0.0087071639 -379.19106 0 1551000 -379.19106 -379.19106 0.0021822396 0.0056422589 0.0044668483 -0.0035623885 -379.19106 0 1551100 -379.19106 -379.19106 2.8563455e-06 2.228302e-06 3.117047e-06 3.2236874e-06 -379.19106 0 1551200 -379.19106 -379.19106 -7.804709e-08 -3.5100771e-07 -5.260033e-07 6.4286974e-07 -379.19106 0 1551279 -379.19106 -379.19106 -1.5128829e-09 -4.1073562e-09 -5.6374905e-09 5.206198e-09 -379.19106 0 Loop time of 2.02963 on 1 procs for 949 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 = -379.190442344 -379.191057995 -379.191057995 Force two-norm initial, final = 0.402805 1.03876e-11 Force max component initial, final = 0.282665 4.93554e-12 Final line search alpha, max atom move = 1 4.93554e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7748 | 1.7748 | 1.7748 | 0.0 | 87.44 Neigh | 0.066918 | 0.066918 | 0.066918 | 0.0 | 3.30 Comm | 0.043801 | 0.043801 | 0.043801 | 0.0 | 2.16 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.0010724 | 0.0010724 | 0.0010724 | 0.0 | 0.05 Other | | 0.1429 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35802 ave 35802 max 35802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35802 Ave neighs/atom = 308.638 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 : 1551279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551279 -379.18017 -379.18017 26.605937 -95.748468 6.8898204 168.67646 -379.18017 0 1551300 -379.18027 -379.18027 36.657567 42.535189 30.686767 36.750745 -379.18027 0 1551400 -379.18032 -379.18032 3.6431433 3.8800162 3.5427482 3.5066655 -379.18032 0 1551500 -379.18033 -379.18033 -0.27211304 -0.40494976 0.62948435 -1.0408737 -379.18033 0 1551600 -379.18033 -379.18033 -0.064298136 -0.09623208 -0.15358306 0.056920734 -379.18033 0 1551700 -379.18033 -379.18033 0.14963982 0.10144054 0.19116642 0.15631251 -379.18033 0 1551800 -379.18033 -379.18033 0.019642912 0.02726978 0.011848048 0.019810908 -379.18033 0 1551900 -379.18033 -379.18033 0.0006686719 0.0026693325 -0.0017909843 0.0011276675 -379.18033 0 1552000 -379.18033 -379.18033 0.00085691232 0.002080764 0.001046802 -0.00055682895 -379.18033 0 1552100 -379.18033 -379.18033 -8.2152837e-07 6.1324447e-07 2.4827311e-07 -3.3261027e-06 -379.18033 0 1552193 -379.18033 -379.18033 -9.2049511e-09 1.8241319e-08 1.5393911e-07 -1.9979529e-07 -379.18033 0 Loop time of 1.83344 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 = -379.180172937 -379.180330396 -379.180330396 Force two-norm initial, final = 0.171254 2.27321e-10 Force max component initial, final = 0.147684 1.7492e-10 Final line search alpha, max atom move = 1 1.7492e-10 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6101 | 1.6101 | 1.6101 | 0.0 | 87.82 Neigh | 0.052317 | 0.052317 | 0.052317 | 0.0 | 2.85 Comm | 0.042275 | 0.042275 | 0.042275 | 0.0 | 2.31 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0011232 | 0.0011232 | 0.0011232 | 0.0 | 0.06 Other | | 0.1274 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35806 ave 35806 max 35806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35806 Ave neighs/atom = 308.672 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 : 1552193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552193 -379.1914 -379.1914 41.196356 159.0243 -16.244216 -19.191016 -379.1914 0 1552200 -379.19143 -379.19143 3.4495958 9.0901256 -9.1982504 10.456912 -379.19143 0 1552300 -379.19145 -379.19145 8.5274104 11.328008 9.5243305 4.7298921 -379.19145 0 1552400 -379.19146 -379.19146 3.3449263 3.2575076 3.002774 3.7744974 -379.19146 0 1552500 -379.19146 -379.19146 -0.13251653 -0.1491274 -0.15691283 -0.091509355 -379.19146 0 1552600 -379.19146 -379.19146 -0.0056189733 -0.014376092 -0.020459116 0.017978288 -379.19146 0 1552610 -379.19146 -379.19146 -0.06674817 -0.093784893 -0.084431942 -0.022027676 -379.19146 0 Loop time of 0.82088 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 = -379.191397792 -379.191455553 -379.191455553 Force two-norm initial, final = 0.141629 0.000112946 Force max component initial, final = 0.139244 8.21133e-05 Final line search alpha, max atom move = 1 8.21133e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71595 | 0.71595 | 0.71595 | 0.0 | 87.22 Neigh | 0.028625 | 0.028625 | 0.028625 | 0.0 | 3.49 Comm | 0.01912 | 0.01912 | 0.01912 | 0.0 | 2.33 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.06 Other | | 0.05655 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5964 ave 5964 max 5964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 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 : 1552610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552610 -379.22347 -379.22347 17.648562 347.52522 -48.347485 -246.23205 -379.22347 0 1552700 -379.2239 -379.2239 -0.21763209 5.6617233 -1.5666135 -4.748006 -379.2239 0 1552800 -379.2239 -379.2239 0.43672805 1.3327103 -1.5040809 1.4815548 -379.2239 0 1552900 -379.22391 -379.22391 0.050621492 0.094274956 0.1115833 -0.053993784 -379.22391 0 1553000 -379.22391 -379.22391 -0.025988364 -0.039176913 -0.094941943 0.056153763 -379.22391 0 1553100 -379.22391 -379.22391 -0.00039871315 -0.00079907398 -0.00055040478 0.0001533393 -379.22391 0 1553200 -379.22391 -379.22391 -0.00014794064 -0.00019195824 -0.00011103407 -0.00014082961 -379.22391 0 1553300 -379.22391 -379.22391 -8.0838008e-06 -2.8387253e-05 3.0585834e-07 3.8299921e-06 -379.22391 0 1553400 -379.22391 -379.22391 1.7049243e-08 6.0704763e-08 1.4559286e-07 -1.5514989e-07 -379.22391 0 1553497 -379.22391 -379.22391 3.5917309e-09 3.8916514e-09 6.1976002e-09 6.859412e-10 -379.22391 0 Loop time of 1.69534 on 1 procs for 887 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.223465805 -379.22390538 -379.22390538 Force two-norm initial, final = 0.377451 9.11589e-12 Force max component initial, final = 0.304304 5.4268e-12 Final line search alpha, max atom move = 1 5.4268e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5027 | 1.5027 | 1.5027 | 0.0 | 88.64 Neigh | 0.035441 | 0.035441 | 0.035441 | 0.0 | 2.09 Comm | 0.038707 | 0.038707 | 0.038707 | 0.0 | 2.28 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.0010233 | 0.0010233 | 0.0010233 | 0.0 | 0.06 Other | | 0.1173 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 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 : 1553497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553497 -379.27629 -379.27629 -72.205727 367.4007 -84.732002 -499.28588 -379.27629 0 1553500 -379.27642 -379.27642 7.4379756 -95.230349 121.70619 -4.1619158 -379.27642 0 1553600 -379.27791 -379.27791 4.0999315 6.4651859 -1.7902624 7.6248712 -379.27791 0 1553700 -379.27792 -379.27792 3.3966357 2.4029737 4.0054099 3.7815235 -379.27792 0 1553800 -379.27792 -379.27792 7.0203682 7.9267511 8.3158162 4.8185373 -379.27792 0 1553900 -379.27792 -379.27792 -1.1622687 -1.0437523 -1.6079594 -0.83509456 -379.27792 0 1554000 -379.27792 -379.27792 0.00014390102 0.003082948 -0.1110908 0.10843955 -379.27792 0 1554041 -379.27792 -379.27792 0.029566027 0.078843903 0.0096968218 0.0001573572 -379.27792 0 Loop time of 1.24438 on 1 procs for 544 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 = -379.276292953 -379.277924435 -379.277924435 Force two-norm initial, final = 0.55376 7.42359e-05 Force max component initial, final = 0.437151 6.89956e-05 Final line search alpha, max atom move = 1 6.89956e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0363 | 1.0363 | 1.0363 | 0.0 | 83.28 Neigh | 0.085768 | 0.085768 | 0.085768 | 0.0 | 6.89 Comm | 0.02695 | 0.02695 | 0.02695 | 0.0 | 2.17 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.06 Other | | 0.09452 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 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 : 1554041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554041 -379.35418 -379.35418 -240.28576 143.95635 -97.956225 -766.85741 -379.35418 0 1554100 -379.35796 -379.35796 -11.000002 -23.087954 -21.097647 11.185595 -379.35796 0 1554200 -379.3582 -379.3582 -0.26066376 -0.6737415 0.13987371 -0.2481235 -379.3582 0 1554300 -379.3582 -379.3582 -0.6742188 -0.11370475 -0.98856097 -0.92039069 -379.3582 0 1554400 -379.3582 -379.3582 -0.082591772 0.020658955 0.084402742 -0.35283701 -379.3582 0 1554500 -379.3582 -379.3582 -0.00060144083 0.0046979775 -0.0062885716 -0.0002137284 -379.3582 0 1554600 -379.3582 -379.3582 -5.7452448e-07 -5.6721028e-06 -1.4527562e-05 1.8476091e-05 -379.3582 0 1554700 -379.3582 -379.3582 -2.0122393e-08 -3.7795605e-07 2.8968941e-09 3.1469198e-07 -379.3582 0 1554800 -379.3582 -379.3582 2.60056e-08 -1.7542864e-08 2.4945604e-08 7.061406e-08 -379.3582 0 1554836 -379.3582 -379.3582 -5.3761287e-09 1.3648242e-08 -8.3340088e-10 -2.8943227e-08 -379.3582 0 Loop time of 1.62214 on 1 procs for 795 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.354184845 -379.35820063 -379.35820063 Force two-norm initial, final = 0.702107 2.80937e-11 Force max component initial, final = 0.671243 2.53365e-11 Final line search alpha, max atom move = 1 2.53365e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3817 | 1.3817 | 1.3817 | 0.0 | 85.18 Neigh | 0.088845 | 0.088845 | 0.088845 | 0.0 | 5.48 Comm | 0.039866 | 0.039866 | 0.039866 | 0.0 | 2.46 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.06 Other | | 0.1106 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 105 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 : 1554836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554836 -379.46467 -379.46467 -331.89033 7.9953747 -84.386831 -919.27953 -379.46467 0 1554900 -379.46984 -379.46984 -8.6598319 -95.610434 -2.0076689 71.638607 -379.46984 0 1555000 -379.47033 -379.47033 -4.4489067 -10.031577 -3.724002 0.40885899 -379.47033 0 1555100 -379.47034 -379.47034 0.18599216 2.8975112 2.6185766 -4.9581113 -379.47034 0 1555200 -379.47034 -379.47034 -0.33455115 -0.24974287 -0.62622037 -0.12769022 -379.47034 0 1555300 -379.47034 -379.47034 -0.019491001 0.037547039 -0.047157479 -0.048862562 -379.47034 0 1555400 -379.47034 -379.47034 -0.0017780963 0.040554542 -0.0090964152 -0.036792416 -379.47034 0 1555500 -379.47034 -379.47034 0.053464573 0.032963132 0.02436222 0.10306837 -379.47034 0 1555592 -379.47034 -379.47034 0.0031517171 -0.03148291 0.021935474 0.019002587 -379.47034 0 Loop time of 1.57339 on 1 procs for 756 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.464665391 -379.47034422 -379.47034422 Force two-norm initial, final = 0.828429 3.84945e-05 Force max component initial, final = 0.804243 2.75255e-05 Final line search alpha, max atom move = 1 2.75255e-05 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3167 | 1.3167 | 1.3167 | 0.0 | 83.69 Neigh | 0.10915 | 0.10915 | 0.10915 | 0.0 | 6.94 Comm | 0.039762 | 0.039762 | 0.039762 | 0.0 | 2.53 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.06 Other | | 0.1066 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 130 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555592 -379.60606 -379.60606 -289.05 85.496832 -43.736781 -908.91006 -379.60606 0 1555600 -379.60951 -379.60951 22.045509 131.68114 -58.778171 -6.7664462 -379.60951 0 1555700 -379.61143 -379.61143 -2.2559179 8.2242682 -2.2387509 -12.753271 -379.61143 0 1555800 -379.61144 -379.61144 -3.3437544 -0.096679953 6.1858075 -16.120391 -379.61144 0 1555900 -379.61144 -379.61144 2.3789725 1.1002241 3.8387197 2.1979736 -379.61144 0 1556000 -379.61144 -379.61144 -0.24990723 -0.51920155 -0.058729804 -0.17179032 -379.61144 0 1556100 -379.61144 -379.61144 -0.0028852972 0.0081199656 -0.017648069 0.00087221141 -379.61144 0 1556200 -379.61144 -379.61144 0.013230459 0.012164388 0.01818215 0.0093448395 -379.61144 0 1556300 -379.61144 -379.61144 -2.5804041e-06 -0.0017304171 0.0017850149 -6.2338998e-05 -379.61144 0 1556390 -379.61144 -379.61144 1.2057579e-05 2.4450068e-05 1.284086e-05 -1.1181917e-06 -379.61144 0 Loop time of 1.58265 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 = -379.606056746 -379.611442692 -379.611442692 Force two-norm initial, final = 0.82499 2.4267e-08 Force max component initial, final = 0.794711 2.13659e-08 Final line search alpha, max atom move = 1 2.13659e-08 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.357 | 1.357 | 1.357 | 0.0 | 85.74 Neigh | 0.078339 | 0.078339 | 0.078339 | 0.0 | 4.95 Comm | 0.038276 | 0.038276 | 0.038276 | 0.0 | 2.42 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.06 Other | | 0.108 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 1556390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556390 -379.76732 -379.76732 -181.45233 252.57046 17.031038 -813.95848 -379.76732 0 1556400 -379.77052 -379.77052 -12.754282 52.059349 -53.657096 -36.665099 -379.77052 0 1556500 -379.77166 -379.77166 0.39834306 8.5142056 7.22948 -14.548656 -379.77166 0 1556600 -379.77166 -379.77166 0.92885851 2.0363885 1.0287578 -0.27857085 -379.77166 0 1556700 -379.77166 -379.77166 0.36640831 0.077563598 -0.014518373 1.0361797 -379.77166 0 1556800 -379.77166 -379.77166 0.07280831 0.2857645 -0.14570336 0.078363793 -379.77166 0 1556900 -379.77166 -379.77166 0.011235639 0.0038336725 -0.0076322227 0.037505466 -379.77166 0 1557000 -379.77166 -379.77166 0.00037816565 0.00012218759 -0.00038100576 0.0013933151 -379.77166 0 1557100 -379.77166 -379.77166 3.6894521e-07 2.1268574e-06 -1.0740858e-06 5.4064039e-08 -379.77166 0 1557200 -379.77166 -379.77166 -2.3421495e-08 -2.041172e-07 1.5370843e-07 -1.9855719e-08 -379.77166 0 1557296 -379.77166 -379.77166 -2.8546351e-10 -4.2551296e-11 -1.065807e-08 9.8442307e-09 -379.77166 0 Loop time of 1.78149 on 1 procs for 906 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.76732338 -379.771664155 -379.771664155 Force two-norm initial, final = 0.772849 1.46321e-11 Force max component initial, final = 0.711377 9.31295e-12 Final line search alpha, max atom move = 1 9.31295e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.562 | 1.562 | 1.562 | 0.0 | 87.68 Neigh | 0.051023 | 0.051023 | 0.051023 | 0.0 | 2.86 Comm | 0.041947 | 0.041947 | 0.041947 | 0.0 | 2.35 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0010641 | 0.0010641 | 0.0010641 | 0.0 | 0.06 Other | | 0.1252 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 1557296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557296 -379.93552 -379.93552 -68.329561 415.99039 88.071819 -709.05089 -379.93552 0 1557300 -379.93718 -379.93718 1105.3137 993.28529 1417.9978 904.65799 -379.93718 0 1557400 -379.93884 -379.93884 3.6649157 0.87613269 20.69491 -10.576295 -379.93884 0 1557500 -379.93884 -379.93884 0.98255038 0.090078511 -0.93488814 3.7924608 -379.93884 0 1557600 -379.93884 -379.93884 0.74855783 0.9274152 0.3567147 0.96154359 -379.93884 0 1557700 -379.93884 -379.93884 -0.17326983 -0.40788891 -0.14241742 0.030496858 -379.93884 0 1557800 -379.93884 -379.93884 0.0062609545 0.0072986454 0.013877239 -0.0023930214 -379.93884 0 1557900 -379.93884 -379.93884 -0.00033825337 -2.894569e-05 0.0017990919 -0.0027849064 -379.93884 0 1558000 -379.93884 -379.93884 -1.4991009e-07 -0.00010277617 3.0595478e-05 7.1730957e-05 -379.93884 0 1558100 -379.93884 -379.93884 1.8910226e-07 1.9738679e-07 1.9670725e-07 1.7321275e-07 -379.93884 0 1558171 -379.93884 -379.93884 -3.9243924e-09 -8.4512437e-09 9.3886035e-09 -1.2710537e-08 -379.93884 0 Loop time of 1.7039 on 1 procs for 875 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.935523366 -379.93884058 -379.93884058 Force two-norm initial, final = 0.747658 1.577e-11 Force max component initial, final = 0.61953 1.11087e-11 Final line search alpha, max atom move = 1 1.11087e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4868 | 1.4868 | 1.4868 | 0.0 | 87.26 Neigh | 0.058253 | 0.058253 | 0.058253 | 0.0 | 3.42 Comm | 0.040075 | 0.040075 | 0.040075 | 0.0 | 2.35 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.06 Other | | 0.1175 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 1558171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558171 -380.09906 -380.09906 -8.5774719 482.47177 149.10009 -657.30428 -380.09906 0 1558200 -380.10152 -380.10152 19.113988 17.344108 51.981354 -11.983499 -380.10152 0 1558300 -380.10166 -380.10166 2.6153455 1.6656249 3.3878498 2.7925618 -380.10166 0 1558400 -380.10166 -380.10166 0.72382503 1.2606393 1.1562886 -0.24545287 -380.10166 0 1558500 -380.10166 -380.10166 -0.74390814 -0.75383543 -0.08238233 -1.3955067 -380.10166 0 1558600 -380.10166 -380.10166 -0.0029003501 -0.095651562 0.091269105 -0.0043185934 -380.10166 0 1558700 -380.10166 -380.10166 4.5350057e-05 0.00033293184 -0.00023865668 4.177501e-05 -380.10166 0 1558800 -380.10166 -380.10166 -4.8202631e-08 -3.0110027e-06 2.7208886e-07 2.594306e-06 -380.10166 0 1558900 -380.10166 -380.10166 2.8912681e-06 9.0060459e-07 1.2722954e-06 6.5009043e-06 -380.10166 0 1558989 -380.10166 -380.10166 -5.8476588e-09 -1.2246224e-08 -2.3926253e-10 -5.0574903e-09 -380.10166 0 Loop time of 1.85291 on 1 procs for 818 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 = -380.099064505 -380.101660046 -380.101660046 Force two-norm initial, final = 0.74459 1.27417e-11 Force max component initial, final = 0.574253 1.06948e-11 Final line search alpha, max atom move = 1 1.06948e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5832 | 1.5832 | 1.5832 | 0.0 | 85.44 Neigh | 0.07523 | 0.07523 | 0.07523 | 0.0 | 4.06 Comm | 0.049232 | 0.049232 | 0.049232 | 0.0 | 2.66 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.05 Other | | 0.1442 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 1558989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558989 -380.24996 -380.24996 -51.602747 367.54153 172.00102 -694.35079 -380.24996 0 1559000 -380.25184 -380.25184 0.31091489 22.712579 -12.636325 -9.1435097 -380.25184 0 1559100 -380.25218 -380.25218 -0.33446268 -0.32112055 -0.4354409 -0.24682658 -380.25218 0 1559200 -380.25218 -380.25218 -0.4099063 -0.73860273 -1.4015066 0.91039042 -380.25218 0 1559300 -380.25218 -380.25218 -0.013436704 -0.012096206 -0.01262164 -0.015592267 -380.25218 0 1559400 -380.25218 -380.25218 0.00048400271 0.00069222299 0.0005520136 0.00020777154 -380.25218 0 1559500 -380.25218 -380.25218 6.0131502e-06 1.8958186e-05 4.3405421e-05 -4.4324156e-05 -380.25218 0 1559600 -380.25218 -380.25218 -1.3126119e-06 -1.8870078e-06 -8.278499e-07 -1.222978e-06 -380.25218 0 1559663 -380.25218 -380.25218 -8.257638e-09 -7.2386207e-08 2.2128038e-07 -1.7366709e-07 -380.25218 0 Loop time of 1.4351 on 1 procs for 674 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 = -380.249960504 -380.252180249 -380.252180249 Force two-norm initial, final = 0.71934 2.54018e-10 Force max component initial, final = 0.606597 1.93296e-10 Final line search alpha, max atom move = 1 1.93296e-10 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2875 | 1.2875 | 1.2875 | 0.0 | 89.72 Neigh | 0.043044 | 0.043044 | 0.043044 | 0.0 | 3.00 Comm | 0.027485 | 0.027485 | 0.027485 | 0.0 | 1.92 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.05 Other | | 0.07617 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 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 : 1559663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559663 -380.38354 -380.38354 -119.86404 172.3941 185.03926 -717.02547 -380.38354 0 1559700 -380.38523 -380.38523 -25.031938 -74.891761 -48.27081 48.066757 -380.38523 0 1559800 -380.38538 -380.38538 -0.45516315 -0.80021545 -1.0678486 0.50257458 -380.38538 0 1559900 -380.38538 -380.38538 -0.62340733 1.051141 -0.40479031 -2.5165726 -380.38538 0 1560000 -380.38538 -380.38538 0.0085627662 0.023466858 -0.063946395 0.066167836 -380.38538 0 1560100 -380.38538 -380.38538 -0.00063910993 0.00012709273 -0.0015850818 -0.00045934076 -380.38538 0 1560200 -380.38538 -380.38538 -7.2673373e-05 -6.9679794e-05 -8.5977684e-05 -6.2362641e-05 -380.38538 0 1560300 -380.38538 -380.38538 -5.3830074e-06 -3.183027e-06 -5.3328325e-06 -7.6331627e-06 -380.38538 0 1560400 -380.38538 -380.38538 -1.6058734e-07 1.5129394e-07 -6.7445077e-07 4.1394819e-08 -380.38538 0 1560500 -380.38538 -380.38538 1.6437586e-09 -8.0411791e-10 -8.4983525e-11 5.8203773e-09 -380.38538 0 1560557 -380.38538 -380.38538 2.3020359e-10 2.6189235e-09 -1.8228859e-09 -1.0542686e-10 -380.38538 0 Loop time of 1.64894 on 1 procs for 894 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 = -380.383543327 -380.38538236 -380.38538236 Force two-norm initial, final = 0.677162 3.36234e-12 Force max component initial, final = 0.626373 2.28719e-12 Final line search alpha, max atom move = 1 2.28719e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4055 | 1.4055 | 1.4055 | 0.0 | 85.24 Neigh | 0.096854 | 0.096854 | 0.096854 | 0.0 | 5.87 Comm | 0.038996 | 0.038996 | 0.038996 | 0.0 | 2.36 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.01 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.06 Other | | 0.1065 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35990 ave 35990 max 35990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35990 Ave neighs/atom = 310.259 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 : 1560557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560557 -380.49513 -380.49513 -153.4309 -5.6635829 211.46145 -666.09057 -380.49513 0 1560600 -380.49645 -380.49645 -8.2070335 59.648909 -165.32092 81.050915 -380.49645 0 1560700 -380.49656 -380.49656 0.041266404 0.54428765 6.326132 -6.7466204 -380.49656 0 1560800 -380.49656 -380.49656 0.33713541 1.6727371 0.74584541 -1.4071762 -380.49656 0 1560900 -380.49656 -380.49656 0.0038083698 -0.0038055031 0.050987398 -0.035756786 -380.49656 0 1561000 -380.49656 -380.49656 -0.033828254 -0.058370965 0.090288358 -0.13340216 -380.49656 0 1561100 -380.49656 -380.49656 -0.028863253 -0.039348464 -0.021211458 -0.026029839 -380.49656 0 1561129 -380.49656 -380.49656 0.00079152314 -0.0023940186 0.0035312838 0.0012373042 -380.49656 0 Loop time of 1.17595 on 1 procs for 572 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 = -380.495129234 -380.496560524 -380.496560524 Force two-norm initial, final = 0.620337 4.65327e-06 Force max component initial, final = 0.581824 3.08366e-06 Final line search alpha, max atom move = 1 3.08366e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97909 | 0.97909 | 0.97909 | 0.0 | 83.26 Neigh | 0.098632 | 0.098632 | 0.098632 | 0.0 | 8.39 Comm | 0.028554 | 0.028554 | 0.028554 | 0.0 | 2.43 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.05 Other | | 0.0689 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36014 ave 36014 max 36014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36014 Ave neighs/atom = 310.466 Neighbor list builds = 144 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561129 -380.58099 -380.58099 -180.16612 -195.9701 229.96787 -574.49613 -380.58099 0 1561200 -380.58203 -380.58203 -1.8368975 0.66988066 -0.21828471 -5.9622883 -380.58203 0 1561300 -380.58206 -380.58206 2.1866606 3.4317564 2.6068407 0.52138455 -380.58206 0 1561400 -380.58206 -380.58206 -1.4531532 3.179371 -0.75843218 -6.7803983 -380.58206 0 1561500 -380.58207 -380.58207 0.24003992 0.30071779 0.21645229 0.20294967 -380.58207 0 1561600 -380.58207 -380.58207 0.0036406342 0.0043750895 0.0063164185 0.00023039459 -380.58207 0 1561700 -380.58207 -380.58207 0.00019914506 0.00022185763 1.0170928e-05 0.00036540663 -380.58207 0 1561800 -380.58207 -380.58207 2.61752e-06 2.6720804e-06 4.6368851e-06 5.4359455e-07 -380.58207 0 1561900 -380.58207 -380.58207 -1.3307535e-07 -6.2088008e-08 -6.0715384e-08 -2.7642265e-07 -380.58207 0 1561943 -380.58207 -380.58207 1.400314e-09 1.3441252e-09 2.1563036e-09 7.0051312e-10 -380.58207 0 Loop time of 1.42276 on 1 procs for 814 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.580993828 -380.58206577 -380.58206577 Force two-norm initial, final = 0.574425 2.91222e-12 Force max component initial, final = 0.501759 1.88262e-12 Final line search alpha, max atom move = 1 1.88262e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2467 | 1.2467 | 1.2467 | 0.0 | 87.62 Neigh | 0.046036 | 0.046036 | 0.046036 | 0.0 | 3.24 Comm | 0.033744 | 0.033744 | 0.033744 | 0.0 | 2.37 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.06 Other | | 0.09525 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36050 ave 36050 max 36050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36050 Ave neighs/atom = 310.776 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 : 1561943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561943 -380.64027 -380.64027 -220.5211 -411.32967 213.18758 -463.42122 -380.64027 0 1562000 -380.64101 -380.64101 9.4704361 38.515762 5.0414632 -15.145917 -380.64101 0 1562100 -380.64103 -380.64103 -0.36565586 -1.7978324 1.3480674 -0.64720265 -380.64103 0 1562200 -380.64103 -380.64103 2.177261 3.3931267 2.1975255 0.94113075 -380.64103 0 1562300 -380.64104 -380.64104 -0.50968087 -0.72280514 -0.61298884 -0.19324864 -380.64104 0 1562400 -380.64104 -380.64104 -0.0032551666 -0.0051613581 0.002594744 -0.0071988857 -380.64104 0 1562500 -380.64104 -380.64104 -0.0080958119 -0.0061768601 -0.011062763 -0.0070478124 -380.64104 0 1562600 -380.64104 -380.64104 -0.00072006545 -0.0002303722 -0.0028538989 0.00092407481 -380.64104 0 1562700 -380.64104 -380.64104 5.9963555e-06 4.9094615e-07 6.9035732e-05 -5.1537612e-05 -380.64104 0 1562800 -380.64104 -380.64104 -3.0852353e-08 -2.5681938e-09 -1.0182518e-07 1.1836319e-08 -380.64104 0 1562838 -380.64104 -380.64104 2.8971833e-09 -1.994184e-09 5.0136192e-09 5.6721146e-09 -380.64104 0 Loop time of 1.61683 on 1 procs for 895 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 = -380.640266707 -380.641035187 -380.641035187 Force two-norm initial, final = 0.577521 1.01987e-11 Force max component initial, final = 0.404693 4.95352e-12 Final line search alpha, max atom move = 1 4.95352e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4461 | 1.4461 | 1.4461 | 0.0 | 89.44 Neigh | 0.032331 | 0.032331 | 0.032331 | 0.0 | 2.00 Comm | 0.034979 | 0.034979 | 0.034979 | 0.0 | 2.16 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.06 Other | | 0.1023 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36074 ave 36074 max 36074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36074 Ave neighs/atom = 310.983 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 : 1562838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562838 -380.67443 -380.67443 -221.67756 -561.52557 206.56713 -310.07423 -380.67443 0 1562900 -380.67485 -380.67485 11.623986 -7.2228474 8.4116039 33.683202 -380.67485 0 1563000 -380.67487 -380.67487 -0.79695323 2.7762389 -0.26900926 -4.8980893 -380.67487 0 1563100 -380.67487 -380.67487 9.1471389 9.1280032 8.2079191 10.105495 -380.67487 0 1563200 -380.67487 -380.67487 0.16253375 0.64535712 -0.71187066 0.55411481 -380.67487 0 1563300 -380.67487 -380.67487 0.022188165 0.042063398 -0.012649872 0.037150968 -380.67487 0 1563400 -380.67487 -380.67487 0.13272044 0.03234753 0.15813625 0.20767754 -380.67487 0 1563403 -380.67487 -380.67487 -0.016777226 -0.0029569858 -0.015661117 -0.031713574 -380.67487 0 Loop time of 1.05456 on 1 procs for 565 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 = -380.674425328 -380.674874235 -380.674874235 Force two-norm initial, final = 0.591207 4.92548e-05 Force max component initial, final = 0.490283 2.76885e-05 Final line search alpha, max atom move = 1 2.76885e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89666 | 0.89666 | 0.89666 | 0.0 | 85.03 Neigh | 0.051623 | 0.051623 | 0.051623 | 0.0 | 4.90 Comm | 0.023705 | 0.023705 | 0.023705 | 0.0 | 2.25 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.06 Other | | 0.08183 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1563403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563403 -380.68426 -380.68426 -143.46351 -558.79702 245.0356 -116.62912 -380.68426 0 1563500 -380.68445 -380.68445 -3.9439715 -2.0584549 -4.432404 -5.3410556 -380.68445 0 1563600 -380.68445 -380.68445 2.2595746 4.3473588 -0.18154147 2.6129064 -380.68445 0 1563700 -380.68445 -380.68445 0.14296956 0.14905267 0.16177438 0.11808161 -380.68445 0 1563800 -380.68445 -380.68445 -0.0010116412 -0.0055332196 0.0010056358 0.0014926601 -380.68445 0 1563827 -380.68445 -380.68445 0.00075316098 0.0042306404 0.0011024617 -0.0030736192 -380.68445 0 Loop time of 0.737125 on 1 procs for 424 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 = -380.684255291 -380.6844507 -380.6844507 Force two-norm initial, final = 0.543148 7.01179e-06 Force max component initial, final = 0.487821 3.69422e-06 Final line search alpha, max atom move = 1 3.69422e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65245 | 0.65245 | 0.65245 | 0.0 | 88.51 Neigh | 0.018102 | 0.018102 | 0.018102 | 0.0 | 2.46 Comm | 0.017085 | 0.017085 | 0.017085 | 0.0 | 2.32 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.06 Other | | 0.04896 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1563827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563827 -380.66988 -380.66988 -19.057652 -427.23231 298.4853 71.574052 -380.66988 0 1563900 -380.66999 -380.66999 0.95255259 -0.30595797 2.4843744 0.67924132 -380.66999 0 1564000 -380.66999 -380.66999 0.57681379 -1.8875889 2.5620033 1.0560269 -380.66999 0 1564100 -380.66999 -380.66999 0.016605509 0.10074924 -0.047899539 -0.0030331755 -380.66999 0 1564200 -380.66999 -380.66999 0.00029299511 0.0069834193 -0.0063065135 0.00020207949 -380.66999 0 1564300 -380.66999 -380.66999 2.8763499e-07 4.2348907e-06 -3.9152446e-06 5.4325888e-07 -380.66999 0 1564400 -380.66999 -380.66999 6.9276609e-08 1.0028659e-07 1.459562e-07 -3.8412967e-08 -380.66999 0 1564474 -380.66999 -380.66999 -1.5577817e-09 -1.2778695e-09 -1.81711e-09 -1.5783655e-09 -380.66999 0 Loop time of 1.09916 on 1 procs for 647 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.669878193 -380.669994454 -380.669994454 Force two-norm initial, final = 0.459392 2.92907e-12 Force max component initial, final = 0.372929 1.58572e-12 Final line search alpha, max atom move = 1 1.58572e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98324 | 0.98324 | 0.98324 | 0.0 | 89.45 Neigh | 0.015941 | 0.015941 | 0.015941 | 0.0 | 1.45 Comm | 0.024953 | 0.024953 | 0.024953 | 0.0 | 2.27 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.06 Other | | 0.07421 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1564474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564474 -380.70909 -380.70909 -201.64751 -118.97318 -198.16623 -287.80313 -380.70909 0 1564500 -380.70925 -380.70925 -7.7216921 6.6340494 20.319606 -50.118732 -380.70925 0 1564600 -380.70928 -380.70928 -1.0285094 -1.0769416 -0.76066213 -1.2479246 -380.70928 0 1564700 -380.70928 -380.70928 -0.079658297 -0.088373764 -0.089450755 -0.061150371 -380.70928 0 1564800 -380.70928 -380.70928 -0.0063143253 -0.018400872 -0.0051635268 0.0046214223 -380.70928 0 1564900 -380.70928 -380.70928 -0.004565689 -0.0056283363 -0.0067362456 -0.0013324851 -380.70928 0 1565000 -380.70928 -380.70928 -1.5670913e-06 1.1563422e-05 5.7010003e-06 -2.1965696e-05 -380.70928 0 1565100 -380.70928 -380.70928 -4.8961802e-09 -1.3615096e-08 1.6042293e-08 -1.7115738e-08 -380.70928 0 1565113 -380.70928 -380.70928 1.1518613e-08 1.5607685e-08 1.2406806e-08 6.541347e-09 -380.70928 0 Loop time of 1.16852 on 1 procs for 639 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 = -380.709087216 -380.709279746 -380.709279746 Force two-norm initial, final = 0.324633 2.32853e-11 Force max component initial, final = 0.251219 1.36217e-11 Final line search alpha, max atom move = 1 1.36217e-11 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0277 | 1.0277 | 1.0277 | 0.0 | 87.95 Neigh | 0.030529 | 0.030529 | 0.030529 | 0.0 | 2.61 Comm | 0.025197 | 0.025197 | 0.025197 | 0.0 | 2.16 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.06 Other | | 0.08434 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565113 -380.67494 -380.67494 155.11366 -189.33594 408.43282 246.24409 -380.67494 0 1565200 -380.67514 -380.67514 -14.044273 -10.068233 -22.02388 -10.040706 -380.67514 0 1565300 -380.67514 -380.67514 -0.18392458 -0.1084157 -0.24254581 -0.20081221 -380.67514 0 1565400 -380.67514 -380.67514 0.0020686074 0.039265355 -0.010926077 -0.022133455 -380.67514 0 1565465 -380.67514 -380.67514 -0.00036561942 -0.00039481292 -0.00040577607 -0.00029626928 -380.67514 0 Loop time of 0.636655 on 1 procs for 352 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 = -380.674938676 -380.675138785 -380.675138785 Force two-norm initial, final = 0.449096 8.21537e-07 Force max component initial, final = 0.356466 3.54099e-07 Final line search alpha, max atom move = 1 3.54099e-07 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55543 | 0.55543 | 0.55543 | 0.0 | 87.24 Neigh | 0.025441 | 0.025441 | 0.025441 | 0.0 | 4.00 Comm | 0.014706 | 0.014706 | 0.014706 | 0.0 | 2.31 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.06 Other | | 0.04065 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565465 -380.62091 -380.62091 285.96496 -4.1455417 439.32323 422.71719 -380.62091 0 1565500 -380.62139 -380.62139 -24.128653 -40.869082 4.7405249 -36.257403 -380.62139 0 1565600 -380.62141 -380.62141 -1.0145226 -0.77636759 2.009827 -4.277027 -380.62141 0 1565700 -380.62141 -380.62141 0.0029729898 0.22469132 -0.78583169 0.57005934 -380.62141 0 1565800 -380.62141 -380.62141 -0.048752027 -0.036875235 -0.009206242 -0.1001746 -380.62141 0 1565900 -380.62141 -380.62141 1.7463247e-06 9.7017512e-06 5.9329776e-05 -6.3792553e-05 -380.62141 0 1565988 -380.62141 -380.62141 4.0593923e-08 3.004734e-07 1.0472798e-07 -2.8341961e-07 -380.62141 0 Loop time of 1.46357 on 1 procs for 523 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 = -380.620908104 -380.621414872 -380.621414872 Force two-norm initial, final = 0.536501 5.77181e-10 Force max component initial, final = 0.383466 2.62355e-10 Final line search alpha, max atom move = 1 2.62355e-10 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3321 | 1.3321 | 1.3321 | 0.0 | 91.02 Neigh | 0.032631 | 0.032631 | 0.032631 | 0.0 | 2.23 Comm | 0.023142 | 0.023142 | 0.023142 | 0.0 | 1.58 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.04 Other | | 0.07498 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36066 ave 36066 max 36066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36066 Ave neighs/atom = 310.914 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 : 1565988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565988 -380.5552 -380.5552 345.29978 31.073228 419.99748 584.82864 -380.5552 0 1566000 -380.55608 -380.55608 -2.5681775 -6.1830593 -12.867145 11.345671 -380.55608 0 1566100 -380.55632 -380.55632 0.26736713 3.4341277 -4.8543195 2.2222932 -380.55632 0 1566200 -380.55632 -380.55632 1.316172 1.9969526 1.2334813 0.71808207 -380.55632 0 1566300 -380.55632 -380.55632 0.1224342 -0.36015859 0.0031031208 0.72435808 -380.55632 0 1566400 -380.55632 -380.55632 -0.10357643 -0.18811321 0.035183863 -0.15779993 -380.55632 0 1566500 -380.55632 -380.55632 -0.12772603 -0.048870374 -0.16581637 -0.16849134 -380.55632 0 1566600 -380.55632 -380.55632 -0.067494202 -0.035346367 -0.074563201 -0.092573038 -380.55632 0 1566700 -380.55632 -380.55632 0.028950547 -0.02172321 0.020604129 0.087970721 -380.55632 0 1566800 -380.55632 -380.55632 0.0095257108 0.013638161 0.0043985454 0.010540426 -380.55632 0 1566840 -380.55632 -380.55632 0.0027093775 0.0037508063 0.0019117326 0.0024655935 -380.55632 0 Loop time of 2.23398 on 1 procs for 852 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 = -380.555201432 -380.556319233 -380.556319233 Force two-norm initial, final = 0.638371 4.43835e-06 Force max component initial, final = 0.510569 3.27567e-06 Final line search alpha, max atom move = 1 3.27567e-06 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.982 | 1.982 | 1.982 | 0.0 | 88.72 Neigh | 0.087174 | 0.087174 | 0.087174 | 0.0 | 3.90 Comm | 0.052926 | 0.052926 | 0.052926 | 0.0 | 2.37 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.04 Other | | 0.1107 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36034 ave 36034 max 36034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36034 Ave neighs/atom = 310.638 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 : 1566840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566840 -380.48715 -380.48715 264.00725 -168.65675 346.32165 614.35684 -380.48715 0 1566900 -380.48851 -380.48851 -3.9335569 -9.3675062 -9.6676126 7.234448 -380.48851 0 1567000 -380.48853 -380.48853 -0.55277352 -0.67641034 -0.56765573 -0.41425448 -380.48853 0 1567100 -380.48853 -380.48853 -0.79978709 -0.24347851 -1.1129581 -1.0429247 -380.48853 0 1567200 -380.48853 -380.48853 -0.47789233 -0.51507736 -0.57930399 -0.33929562 -380.48853 0 1567300 -380.48853 -380.48853 -0.021869671 -0.0072169678 -0.018915223 -0.039476823 -380.48853 0 1567400 -380.48853 -380.48853 -0.0023448688 -0.0056103718 -0.00030636125 -0.0011178733 -380.48853 0 1567500 -380.48853 -380.48853 0.0014922609 0.0018250144 0.0010681662 0.0015836023 -380.48853 0 1567600 -380.48853 -380.48853 5.5856777e-07 -1.7600583e-05 2.7993442e-05 -8.7171556e-06 -380.48853 0 1567601 -380.48853 -380.48853 -1.8095606e-07 3.9876022e-05 -5.0414188e-05 9.9952979e-06 -380.48853 0 Loop time of 1.49449 on 1 procs for 761 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 = -380.487153941 -380.488528355 -380.488528355 Force two-norm initial, final = 0.644207 6.98538e-08 Force max component initial, final = 0.536474 4.40266e-08 Final line search alpha, max atom move = 1 4.40266e-08 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.294 | 1.294 | 1.294 | 0.0 | 86.58 Neigh | 0.065279 | 0.065279 | 0.065279 | 0.0 | 4.37 Comm | 0.04394 | 0.04394 | 0.04394 | 0.0 | 2.94 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.06 Other | | 0.09028 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36030 ave 36030 max 36030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36030 Ave neighs/atom = 310.603 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 : 1567601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567601 -380.42301 -380.42301 114.3541 -426.00794 253.99271 515.07753 -380.42301 0 1567700 -380.42404 -380.42404 1.5851799 1.0202874 7.9604643 -4.225212 -380.42404 0 1567800 -380.42406 -380.42406 -2.8186417 -4.8888306 -4.0665645 0.49947003 -380.42406 0 1567900 -380.42406 -380.42406 0.89336449 0.39465117 0.64666891 1.6387734 -380.42406 0 1568000 -380.42406 -380.42406 0.0032578727 -0.013582439 0.011120138 0.01223592 -380.42406 0 1568100 -380.42406 -380.42406 0.001290315 -0.00020635104 0.0011738252 0.0029034709 -380.42406 0 1568200 -380.42406 -380.42406 6.3996958e-05 0.00010489525 2.8294185e-05 5.880144e-05 -380.42406 0 1568300 -380.42406 -380.42406 6.5357324e-06 1.0461569e-05 -9.9489578e-07 1.0140524e-05 -380.42406 0 1568400 -380.42406 -380.42406 6.6057302e-08 9.3695899e-08 1.4469319e-08 9.0006689e-08 -380.42406 0 1568422 -380.42406 -380.42406 4.0092897e-08 4.8026225e-08 -1.5055408e-10 7.2403021e-08 -380.42406 0 Loop time of 2.00881 on 1 procs for 821 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 = -380.423014574 -380.424060566 -380.424060566 Force two-norm initial, final = 0.632071 7.61302e-11 Force max component initial, final = 0.449866 6.32252e-11 Final line search alpha, max atom move = 1 6.32252e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.727 | 1.727 | 1.727 | 0.0 | 85.97 Neigh | 0.072859 | 0.072859 | 0.072859 | 0.0 | 3.63 Comm | 0.060281 | 0.060281 | 0.060281 | 0.0 | 3.00 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.05 Other | | 0.1475 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 1568422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568422 -380.36888 -380.36888 30.308058 -466.01943 167.90485 389.03876 -380.36888 0 1568500 -380.36949 -380.36949 -1.2502339 7.2635691 -8.2064703 -2.8078004 -380.36949 0 1568600 -380.3695 -380.3695 2.2652842 3.406769 1.6748552 1.7142284 -380.3695 0 1568700 -380.3695 -380.3695 1.8071699 0.89832247 2.2839662 2.2392211 -380.3695 0 1568800 -380.3695 -380.3695 0.54809279 0.37949244 0.21712836 1.0476576 -380.3695 0 1568900 -380.3695 -380.3695 0.079599214 0.18183556 -0.074384395 0.13134647 -380.3695 0 1568950 -380.3695 -380.3695 0.088082037 0.031082901 0.085924513 0.1472387 -380.3695 0 Loop time of 1.12577 on 1 procs for 528 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 = -380.368876661 -380.369499515 -380.369499515 Force two-norm initial, final = 0.5546 0.000220712 Force max component initial, final = 0.407059 0.000128586 Final line search alpha, max atom move = 1 0.000128586 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96283 | 0.96283 | 0.96283 | 0.0 | 85.53 Neigh | 0.082349 | 0.082349 | 0.082349 | 0.0 | 7.31 Comm | 0.020975 | 0.020975 | 0.020975 | 0.0 | 1.86 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.05 Other | | 0.05898 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 1568950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568950 -380.33311 -380.33311 7.8173638 -304.41846 83.277302 244.59325 -380.33311 0 1569000 -380.33335 -380.33335 -2.4174021 -12.848133 8.377428 -2.7815012 -380.33335 0 1569100 -380.33335 -380.33335 -3.0883765 -3.2747056 -5.0297742 -0.96064983 -380.33335 0 1569200 -380.33335 -380.33335 -0.36182421 -0.34102553 -0.28241639 -0.46203071 -380.33335 0 1569300 -380.33335 -380.33335 -0.42035809 -0.049729551 -0.020032269 -1.1913125 -380.33335 0 1569400 -380.33335 -380.33335 0.044520768 0.083930258 0.014126216 0.035505829 -380.33335 0 1569500 -380.33335 -380.33335 0.00069406934 0.0010201763 -0.00057601125 0.001638043 -380.33335 0 1569584 -380.33335 -380.33335 5.0126496e-06 3.0685228e-06 6.8067673e-06 5.1626589e-06 -380.33335 0 Loop time of 1.1347 on 1 procs for 634 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.333109173 -380.333353965 -380.333353965 Force two-norm initial, final = 0.35122 9.24349e-09 Force max component initial, final = 0.265916 5.94567e-09 Final line search alpha, max atom move = 1 5.94567e-09 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0152 | 1.0152 | 1.0152 | 0.0 | 89.47 Neigh | 0.015409 | 0.015409 | 0.015409 | 0.0 | 1.36 Comm | 0.025559 | 0.025559 | 0.025559 | 0.0 | 2.25 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.06 Other | | 0.07774 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 1569584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569584 -380.32177 -380.32177 -13.608638 -82.879806 -10.230365 52.284257 -380.32177 0 1569600 -380.3218 -380.3218 -1.858125 -3.261594 -4.5124623 2.1996812 -380.3218 0 1569700 -380.3218 -380.3218 -0.34101116 -3.7724446 1.43961 1.3098011 -380.3218 0 1569800 -380.3218 -380.3218 4.350088 2.9261618 3.3443406 6.7797616 -380.3218 0 1569900 -380.32181 -380.32181 0.030671884 0.24037597 -0.042750777 -0.10560954 -380.32181 0 1570000 -380.32181 -380.32181 0.00020271304 -0.086979349 -0.010741969 0.098329457 -380.32181 0 1570100 -380.32181 -380.32181 0.01009656 0.00060417332 0.020393905 0.0092916009 -380.32181 0 1570200 -380.32181 -380.32181 0.0011441165 -0.00071626583 0.0016506838 0.0024979314 -380.32181 0 1570300 -380.32181 -380.32181 -0.00096812854 0.00026164858 -0.0028623366 -0.00030369763 -380.32181 0 1570400 -380.32181 -380.32181 -6.914806e-07 2.3938075e-06 -1.4565223e-08 -4.4536841e-06 -380.32181 0 1570500 -380.32181 -380.32181 -2.7964459e-09 -9.4820961e-09 -1.6792145e-09 2.7719729e-09 -380.32181 0 1570587 -380.32181 -380.32181 1.0005023e-08 3.5961529e-09 8.9388355e-09 1.7480081e-08 -380.32181 0 Loop time of 1.75305 on 1 procs for 1003 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.321770993 -380.321805552 -380.321805552 Force two-norm initial, final = 0.0873116 1.75628e-11 Force max component initial, final = 0.0723989 1.52689e-11 Final line search alpha, max atom move = 1 1.52689e-11 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.581 | 1.581 | 1.581 | 0.0 | 90.19 Neigh | 0.012359 | 0.012359 | 0.012359 | 0.0 | 0.70 Comm | 0.039288 | 0.039288 | 0.039288 | 0.0 | 2.24 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.01 Modify | 0.0010769 | 0.0010769 | 0.0010769 | 0.0 | 0.06 Other | | 0.119 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1570587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570587 -380.33591 -380.33591 -47.468066 137.63785 -108.09568 -171.94637 -380.33591 0 1570600 -380.33604 -380.33604 3.0535525 -5.7869345 3.77081 11.176782 -380.33604 0 1570700 -380.33608 -380.33608 -0.65107045 -1.0025752 -2.010999 1.0603628 -380.33608 0 1570800 -380.33608 -380.33608 -0.37955974 0.15785462 1.3901238 -2.6866576 -380.33608 0 1570900 -380.33608 -380.33608 -0.44506867 -0.29949264 -0.35418716 -0.68152621 -380.33608 0 1571000 -380.33608 -380.33608 -0.010768109 -0.011010453 0.005505468 -0.026799344 -380.33608 0 1571100 -380.33608 -380.33608 0.00063696335 0.0014502435 -0.00040067412 0.00086132063 -380.33608 0 1571200 -380.33608 -380.33608 4.5439796e-06 1.4001753e-05 -1.4895025e-05 1.4525211e-05 -380.33608 0 1571300 -380.33608 -380.33608 3.0621823e-06 1.2751584e-06 4.0419937e-06 3.8693948e-06 -380.33608 0 1571377 -380.33608 -380.33608 -2.4377877e-08 -6.2708548e-08 2.004537e-08 -3.0470455e-08 -380.33608 0 Loop time of 1.36422 on 1 procs for 790 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.335911392 -380.336080632 -380.336080632 Force two-norm initial, final = 0.217825 6.44827e-11 Force max component initial, final = 0.150201 5.47705e-11 Final line search alpha, max atom move = 1 5.47705e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2141 | 1.2141 | 1.2141 | 0.0 | 88.99 Neigh | 0.027893 | 0.027893 | 0.027893 | 0.0 | 2.04 Comm | 0.031048 | 0.031048 | 0.031048 | 0.0 | 2.28 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.06 Other | | 0.09017 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1571377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571377 -380.37186 -380.37186 -93.724996 305.86398 -202.97998 -384.05899 -380.37186 0 1571400 -380.3724 -380.3724 19.603394 17.120954 11.277926 30.411302 -380.3724 0 1571500 -380.37247 -380.37247 6.034525 2.9673258 5.0078734 10.128376 -380.37247 0 1571600 -380.37247 -380.37247 0.20694868 0.078126889 0.0656087 0.47711046 -380.37247 0 1571700 -380.37247 -380.37247 -0.4278985 -0.34543552 -0.3124033 -0.62585667 -380.37247 0 1571800 -380.37247 -380.37247 -0.0016521963 -0.00092247813 -0.012875768 0.0088416577 -380.37247 0 1571900 -380.37247 -380.37247 -0.00012554723 0.00025879614 -0.00018344924 -0.0004519886 -380.37247 0 1572000 -380.37247 -380.37247 -4.4336008e-05 -0.00014536252 6.4172564e-06 5.9372406e-06 -380.37247 0 1572100 -380.37247 -380.37247 -5.8401139e-06 -5.7860272e-06 -5.8060144e-06 -5.9283003e-06 -380.37247 0 1572200 -380.37247 -380.37247 -8.7445634e-09 -6.8290466e-09 -1.132322e-08 -8.0814238e-09 -380.37247 0 1572241 -380.37247 -380.37247 -4.0152278e-09 -4.9232585e-09 -6.7106632e-10 -6.4513587e-09 -380.37247 0 Loop time of 1.69363 on 1 procs for 864 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 = -380.371860048 -380.372471631 -380.372471631 Force two-norm initial, final = 0.469706 9.30631e-12 Force max component initial, final = 0.335472 5.63587e-12 Final line search alpha, max atom move = 1 5.63587e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5221 | 1.5221 | 1.5221 | 0.0 | 89.87 Neigh | 0.0332 | 0.0332 | 0.0332 | 0.0 | 1.96 Comm | 0.034602 | 0.034602 | 0.034602 | 0.0 | 2.04 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.05 Other | | 0.1026 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572241 -380.42354 -380.42354 -191.07365 293.36508 -299.85404 -566.73198 -380.42354 0 1572300 -380.42471 -380.42471 25.841162 53.89759 35.763142 -12.137247 -380.42471 0 1572400 -380.42474 -380.42474 0.78667723 1.6163786 0.20583285 0.53782029 -380.42474 0 1572500 -380.42474 -380.42474 0.87550876 0.13411563 -0.14354579 2.6359564 -380.42474 0 1572600 -380.42474 -380.42474 -0.016983673 0.030243591 0.11878286 -0.19997747 -380.42474 0 1572700 -380.42474 -380.42474 -0.0095696076 -0.015983071 0.0039501737 -0.016675926 -380.42474 0 1572800 -380.42474 -380.42474 -0.0078830753 -0.034659304 0.0047793091 0.0062307691 -380.42474 0 1572900 -380.42474 -380.42474 -0.0097401285 -0.024947879 0.0096373442 -0.013909851 -380.42474 0 1573000 -380.42474 -380.42474 1.8650762e-05 -0.0030713239 -0.0020132733 0.0051405495 -380.42474 0 1573100 -380.42474 -380.42474 4.904656e-07 1.938589e-08 6.4569765e-07 8.0631327e-07 -380.42474 0 1573119 -380.42474 -380.42474 1.7122408e-08 -2.3587516e-07 2.8323996e-08 2.5891839e-07 -380.42474 0 Loop time of 1.5976 on 1 procs for 878 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 = -380.423540022 -380.424740954 -380.424740954 Force two-norm initial, final = 0.624715 3.10129e-10 Force max component initial, final = 0.494991 2.2617e-10 Final line search alpha, max atom move = 1 2.2617e-10 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.41 | 1.41 | 1.41 | 0.0 | 88.26 Neigh | 0.045114 | 0.045114 | 0.045114 | 0.0 | 2.82 Comm | 0.036207 | 0.036207 | 0.036207 | 0.0 | 2.27 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.06 Other | | 0.1051 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 1573119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573119 -380.48567 -380.48567 -325.64471 106.50246 -399.62776 -683.80884 -380.48567 0 1573200 -380.48724 -380.48724 1.4906375 -3.8561323 4.4624651 3.8655795 -380.48724 0 1573300 -380.48726 -380.48726 -0.834065 -2.2559201 -2.2780274 2.0317525 -380.48726 0 1573400 -380.48726 -380.48726 0.11831129 0.66530732 0.90051081 -1.2108843 -380.48726 0 1573500 -380.48726 -380.48726 0.16892404 0.25819319 -0.032115348 0.28069429 -380.48726 0 1573600 -380.48726 -380.48726 0.020708944 0.036043209 0.0043945704 0.021689054 -380.48726 0 1573700 -380.48726 -380.48726 -0.0032229694 -0.0044700271 -0.0069999939 0.0018011129 -380.48726 0 1573800 -380.48726 -380.48726 0.00016748708 0.00015598302 -4.1106056e-05 0.00038758427 -380.48726 0 1573900 -380.48726 -380.48726 -1.2421556e-06 -1.2390563e-06 -1.2600596e-06 -1.2273508e-06 -380.48726 0 1573993 -380.48726 -380.48726 -5.7043771e-10 2.6051955e-09 -1.0924156e-10 -4.2072671e-09 -380.48726 0 Loop time of 2.00118 on 1 procs for 874 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 = -380.48566699 -380.487259371 -380.487259371 Force two-norm initial, final = 0.70939 5.56608e-12 Force max component initial, final = 0.597152 3.67426e-12 Final line search alpha, max atom move = 1 3.67426e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6723 | 1.6723 | 1.6723 | 0.0 | 83.56 Neigh | 0.12356 | 0.12356 | 0.12356 | 0.0 | 6.17 Comm | 0.040482 | 0.040482 | 0.040482 | 0.0 | 2.02 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.01 Modify | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.05 Other | | 0.1636 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 1573993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573993 -380.55119 -380.55119 -369.33056 2.7152136 -480.20965 -630.49725 -380.55119 0 1574000 -380.55199 -380.55199 17.115447 -6.1247013 24.420145 33.050898 -380.55199 0 1574100 -380.55237 -380.55237 -26.095462 -30.015558 -26.232073 -22.038755 -380.55237 0 1574200 -380.55238 -380.55238 1.5902833 3.0891272 0.93333058 0.74839198 -380.55238 0 1574300 -380.55238 -380.55238 -0.20095208 -0.20696803 -1.0452579 0.64936973 -380.55238 0 1574400 -380.55238 -380.55238 1.3521257 1.107624 1.2252039 1.7235491 -380.55238 0 1574500 -380.55238 -380.55238 0.58282415 0.53404472 0.61779116 0.59663655 -380.55238 0 1574600 -380.55238 -380.55238 0.020465145 -0.1506778 0.12094284 0.0911304 -380.55238 0 1574700 -380.55238 -380.55238 0.0082359771 -0.11618783 0.15047199 -0.0095762293 -380.55238 0 1574731 -380.55238 -380.55238 -0.001605653 0.027035032 -0.030217265 -0.0016347259 -380.55238 0 Loop time of 1.96885 on 1 procs for 738 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 = -380.551186018 -380.552376809 -380.552376809 Force two-norm initial, final = 0.701171 3.83109e-05 Force max component initial, final = 0.550466 2.63798e-05 Final line search alpha, max atom move = 1 2.63798e-05 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7084 | 1.7084 | 1.7084 | 0.0 | 86.77 Neigh | 0.083885 | 0.083885 | 0.083885 | 0.0 | 4.26 Comm | 0.06316 | 0.06316 | 0.06316 | 0.0 | 3.21 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.04 Other | | 0.1125 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1574731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574731 -380.60775 -380.60775 -266.50014 126.77856 -505.65548 -420.62351 -380.60775 0 1574800 -380.60822 -380.60822 -11.857255 -1.6580311 -9.6049792 -24.308754 -380.60822 0 1574900 -380.60823 -380.60823 2.0065291 -1.7262103 3.018776 4.7270216 -380.60823 0 1575000 -380.60823 -380.60823 -1.1609937 -3.472239 -2.5534304 2.5426883 -380.60823 0 1575100 -380.60823 -380.60823 -0.45491997 -0.82867732 -0.5014246 -0.034657981 -380.60823 0 1575200 -380.60823 -380.60823 -0.03727841 -0.0293343 -0.048652801 -0.03384813 -380.60823 0 1575300 -380.60823 -380.60823 0.0001678668 0.00039705851 0.00046401132 -0.00035746944 -380.60823 0 1575400 -380.60823 -380.60823 -5.1833011e-06 -1.5113764e-05 -1.6343338e-05 1.5907199e-05 -380.60823 0 1575500 -380.60823 -380.60823 6.4389745e-08 5.8689769e-07 -4.4076546e-07 4.7037006e-08 -380.60823 0 1575554 -380.60823 -380.60823 -1.5605639e-08 1.5613844e-07 -6.8078037e-08 -1.3487732e-07 -380.60823 0 Loop time of 1.64399 on 1 procs for 823 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 = -380.607745202 -380.608234007 -380.608234007 Force two-norm initial, final = 0.58845 1.90064e-10 Force max component initial, final = 0.441363 1.36233e-10 Final line search alpha, max atom move = 1 1.36233e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4372 | 1.4372 | 1.4372 | 0.0 | 87.42 Neigh | 0.044458 | 0.044458 | 0.044458 | 0.0 | 2.70 Comm | 0.032915 | 0.032915 | 0.032915 | 0.0 | 2.00 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.05 Other | | 0.1284 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1575554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575554 -380.64362 -380.64362 -113.56235 343.66959 -479.18459 -205.17206 -380.64362 0 1575600 -380.64383 -380.64383 27.55546 23.987216 26.521545 32.15762 -380.64383 0 1575700 -380.64384 -380.64384 -5.0973897 -7.6442664 -3.0723484 -4.5755542 -380.64384 0 1575800 -380.64384 -380.64384 0.032632564 0.21244628 -0.040546634 -0.074001957 -380.64384 0 1575900 -380.64384 -380.64384 0.025859259 0.020252155 0.054179616 0.0031460061 -380.64384 0 1576000 -380.64384 -380.64384 -0.0038837387 0.012349544 -0.0055441862 -0.018456574 -380.64384 0 1576100 -380.64384 -380.64384 -0.0043999361 -0.0063361371 -0.0050423522 -0.001821319 -380.64384 0 1576200 -380.64384 -380.64384 -0.00040962045 0.00082196297 -0.001249703 -0.00080112131 -380.64384 0 1576300 -380.64384 -380.64384 -2.6238166e-05 -2.3899774e-05 -2.7241987e-05 -2.7572737e-05 -380.64384 0 1576400 -380.64384 -380.64384 1.6555775e-08 1.1259734e-07 5.8362672e-08 -1.2129268e-07 -380.64384 0 1576427 -380.64384 -380.64384 9.7760738e-09 1.420579e-08 6.8128367e-09 8.3095942e-09 -380.64384 0 Loop time of 1.63768 on 1 procs for 873 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 = -380.643623583 -380.643836167 -380.643836167 Force two-norm initial, final = 0.545636 1.57142e-11 Force max component initial, final = 0.418188 1.23926e-11 Final line search alpha, max atom move = 1 1.23926e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4518 | 1.4518 | 1.4518 | 0.0 | 88.65 Neigh | 0.020882 | 0.020882 | 0.020882 | 0.0 | 1.28 Comm | 0.049519 | 0.049519 | 0.049519 | 0.0 | 3.02 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.06 Other | | 0.1143 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1576427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576427 -380.65313 -380.65313 40.111962 543.0344 -422.84303 0.14451244 -380.65313 0 1576500 -380.65331 -380.65331 -3.0170622 -5.7509464 -2.5365622 -0.76367809 -380.65331 0 1576600 -380.65331 -380.65331 -0.72147684 -1.0793368 -0.5589981 -0.5260956 -380.65331 0 1576700 -380.65331 -380.65331 -0.051355915 -0.17334918 -0.54248062 0.56176206 -380.65331 0 1576800 -380.65331 -380.65331 0.98826268 1.1082894 0.0031067174 1.853392 -380.65331 0 1576900 -380.65331 -380.65331 0.18780073 0.2763796 -0.31302479 0.60004738 -380.65331 0 1577000 -380.65331 -380.65331 0.0018299976 0.0083807962 0.0051867193 -0.0080775225 -380.65331 0 1577100 -380.65331 -380.65331 0.00088596864 -0.0059720513 0.0031502945 0.0054796627 -380.65331 0 1577200 -380.65331 -380.65331 -0.00010559588 -8.396086e-05 -8.444539e-05 -0.00014838139 -380.65331 0 1577300 -380.65331 -380.65331 -1.1133447e-08 -7.9259089e-09 -1.5229074e-08 -1.0245359e-08 -380.65331 0 1577318 -380.65331 -380.65331 -8.8838377e-10 1.1821797e-09 -1.6794994e-09 -2.1678316e-09 -380.65331 0 Loop time of 1.78804 on 1 procs for 891 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 = -380.65313301 -380.653313323 -380.653313323 Force two-norm initial, final = 0.600739 5.618e-12 Force max component initial, final = 0.473876 1.89182e-12 Final line search alpha, max atom move = 1 1.89182e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6135 | 1.6135 | 1.6135 | 0.0 | 90.24 Neigh | 0.016577 | 0.016577 | 0.016577 | 0.0 | 0.93 Comm | 0.050685 | 0.050685 | 0.050685 | 0.0 | 2.83 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.01 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.05 Other | | 0.1061 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 1577318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577318 -380.63451 -380.63451 170.77684 662.74329 -352.14726 201.73448 -380.63451 0 1577400 -380.6348 -380.6348 22.306929 25.031437 27.621005 14.268347 -380.6348 0 1577500 -380.6348 -380.6348 0.3669772 -0.34872233 -0.4447126 1.8943665 -380.6348 0 1577600 -380.6348 -380.6348 0.099961068 -0.024511803 -0.28635044 0.61074545 -380.6348 0 1577700 -380.6348 -380.6348 -0.20545996 0.59150278 -1.113235 -0.094647606 -380.6348 0 1577800 -380.6348 -380.6348 -0.20114467 -0.075722917 -0.35974789 -0.16796319 -380.6348 0 1577900 -380.6348 -380.6348 -0.2017907 -0.098623702 -0.17376121 -0.3329872 -380.6348 0 1578000 -380.6348 -380.6348 -0.020108 -0.013778535 -0.034676855 -0.011868611 -380.6348 0 1578100 -380.6348 -380.6348 -0.0098622672 0.073068593 -0.033977706 -0.068677689 -380.6348 0 1578200 -380.6348 -380.6348 0.0060739067 0.0045446578 0.0059230247 0.0077540376 -380.6348 0 1578300 -380.6348 -380.6348 -0.00038103959 0.00021985321 0.0012359611 -0.002598933 -380.6348 0 1578400 -380.6348 -380.6348 1.6259645e-06 3.2474808e-07 2.4213274e-06 2.1318181e-06 -380.6348 0 1578500 -380.6348 -380.6348 4.1336426e-08 4.749937e-08 2.7317387e-08 4.9192521e-08 -380.6348 0 1578564 -380.6348 -380.6348 3.4030155e-09 7.3023296e-09 3.8483529e-09 -9.4163594e-10 -380.6348 0 Loop time of 2.42453 on 1 procs for 1246 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 = -380.634509059 -380.634800191 -380.634800191 Force two-norm initial, final = 0.678966 7.93274e-12 Force max component initial, final = 0.578354 6.37051e-12 Final line search alpha, max atom move = 1 6.37051e-12 Iterations, force evaluations = 1246 2492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1923 | 2.1923 | 2.1923 | 0.0 | 90.42 Neigh | 0.026865 | 0.026865 | 0.026865 | 0.0 | 1.11 Comm | 0.04912 | 0.04912 | 0.04912 | 0.0 | 2.03 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.01 Modify | 0.0013652 | 0.0013652 | 0.0013652 | 0.0 | 0.06 Other | | 0.1546 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 1578564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578564 -380.58796 -380.58796 246.59833 649.52545 -285.90134 376.17088 -380.58796 0 1578600 -380.58845 -380.58845 -3.001071 8.8178349 -4.7789897 -13.042058 -380.58845 0 1578700 -380.58848 -380.58848 -0.39134836 -0.17681586 -0.33409081 -0.66313842 -380.58848 0 1578800 -380.58848 -380.58848 -0.064844028 0.96498211 0.38837088 -1.5478851 -380.58848 0 1578900 -380.58848 -380.58848 0.005736072 -0.01459701 0.061200496 -0.029395271 -380.58848 0 1578956 -380.58848 -380.58848 -0.069681783 -0.066732552 -0.0805872 -0.061725596 -380.58848 0 Loop time of 0.90953 on 1 procs for 392 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 = -380.587955564 -380.588483011 -380.588483011 Force two-norm initial, final = 0.703489 0.00010614 Force max component initial, final = 0.566883 7.03692e-05 Final line search alpha, max atom move = 1 7.03692e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76174 | 0.76174 | 0.76174 | 0.0 | 83.75 Neigh | 0.064517 | 0.064517 | 0.064517 | 0.0 | 7.09 Comm | 0.018832 | 0.018832 | 0.018832 | 0.0 | 2.07 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.05 Other | | 0.06394 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1578956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578956 -380.51459 -380.51459 249.71077 496.11992 -247.9006 500.91298 -380.51459 0 1579000 -380.51539 -380.51539 -1.893891 -16.213178 0.81977799 9.7117276 -380.51539 0 1579100 -380.51542 -380.51542 -0.59917301 -0.7294904 1.7855976 -2.8536262 -380.51542 0 1579200 -380.51542 -380.51542 0.011447942 0.019263359 -0.025871236 0.040951703 -380.51542 0 1579295 -380.51542 -380.51542 0.023833568 -0.081463228 0.023492611 0.12947132 -380.51542 0 Loop time of 0.650866 on 1 procs for 339 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 = -380.514587399 -380.515417385 -380.515417385 Force two-norm initial, final = 0.657605 0.000135613 Force max component initial, final = 0.437255 0.000113015 Final line search alpha, max atom move = 1 0.000113015 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.564 | 0.564 | 0.564 | 0.0 | 86.65 Neigh | 0.033175 | 0.033175 | 0.033175 | 0.0 | 5.10 Comm | 0.014596 | 0.014596 | 0.014596 | 0.0 | 2.24 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.05 Other | | 0.03869 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579295 -380.41559 -380.41559 186.37716 242.61337 -245.44181 561.95991 -380.41559 0 1579300 -380.41615 -380.41615 -358.07083 -742.22939 -206.31247 -125.67064 -380.41615 0 1579400 -380.41665 -380.41665 0.26221869 0.82991938 -0.066097816 0.022834512 -380.41665 0 1579500 -380.41665 -380.41665 -0.17614816 -0.10086325 -0.2765984 -0.15098284 -380.41665 0 1579600 -380.41665 -380.41665 0.0242385 0.017341217 0.026519419 0.028854864 -380.41665 0 1579700 -380.41665 -380.41665 0.00026918467 0.00026870477 0.0002692849 0.00026956435 -380.41665 0 1579800 -380.41665 -380.41665 2.0073087e-07 7.9911521e-07 -7.8229003e-07 5.8536741e-07 -380.41665 0 1579894 -380.41665 -380.41665 -1.2455693e-08 -5.5087985e-08 -6.6355313e-09 2.4356436e-08 -380.41665 0 Loop time of 1.23442 on 1 procs for 599 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 = -380.415585532 -380.4166458 -380.4166458 Force two-norm initial, final = 0.584026 5.31918e-11 Force max component initial, final = 0.490634 4.80985e-11 Final line search alpha, max atom move = 1 4.80985e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1066 | 1.1066 | 1.1066 | 0.0 | 89.65 Neigh | 0.021094 | 0.021094 | 0.021094 | 0.0 | 1.71 Comm | 0.023692 | 0.023692 | 0.023692 | 0.0 | 1.92 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.05 Other | | 0.08223 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 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 : 1579894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579894 -380.29309 -380.29309 126.19873 -1.7536141 -218.39651 598.74633 -380.29309 0 1579900 -380.29393 -380.29393 35.03406 57.394277 203.48407 -155.77616 -380.29393 0 1580000 -380.29446 -380.29446 0.23050088 0.28557367 0.18392864 0.22200032 -380.29446 0 1580100 -380.29446 -380.29446 0.12868202 -0.06859134 0.13962784 0.31500957 -380.29446 0 1580200 -380.29446 -380.29446 0.01025955 0.026207302 0.010836772 -0.0062654222 -380.29446 0 1580300 -380.29446 -380.29446 0.00019023902 -0.00042970722 0.00021993465 0.00078048964 -380.29446 0 1580324 -380.29446 -380.29446 8.7061037e-06 -2.931771e-05 2.1211193e-05 3.4224828e-05 -380.29446 0 Loop time of 0.860217 on 1 procs for 430 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 = -380.293093439 -380.294458043 -380.294458043 Force two-norm initial, final = 0.568181 4.38798e-08 Force max component initial, final = 0.52283 2.98794e-08 Final line search alpha, max atom move = 1 2.98794e-08 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74349 | 0.74349 | 0.74349 | 0.0 | 86.43 Neigh | 0.030273 | 0.030273 | 0.030273 | 0.0 | 3.52 Comm | 0.018299 | 0.018299 | 0.018299 | 0.0 | 2.13 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.06 Other | | 0.06754 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 Neighbor list builds = 38 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 : 1580324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580324 -380.1518 -380.1518 77.041585 -211.25194 -184.42579 626.80249 -380.1518 0 1580400 -380.15367 -380.15367 17.255322 -33.293465 11.481293 73.578138 -380.15367 0 1580500 -380.1537 -380.1537 -0.052588824 0.21919978 -1.0098369 0.63287064 -380.1537 0 1580600 -380.1537 -380.1537 0.02687136 0.14287227 -0.040647636 -0.021610549 -380.1537 0 1580611 -380.1537 -380.1537 -0.0039381168 -0.0041562161 -0.0074720031 -0.00018613128 -380.1537 0 Loop time of 0.567523 on 1 procs for 287 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.151801433 -380.15370411 -380.15370411 Force two-norm initial, final = 0.615308 1.19822e-05 Force max component initial, final = 0.547397 6.52661e-06 Final line search alpha, max atom move = 1 6.52661e-06 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45185 | 0.45185 | 0.45185 | 0.0 | 79.62 Neigh | 0.066428 | 0.066428 | 0.066428 | 0.0 | 11.70 Comm | 0.015122 | 0.015122 | 0.015122 | 0.0 | 2.66 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.05 Other | | 0.03375 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 1580611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580611 -379.99774 -379.99774 20.913955 -397.91056 -178.63646 639.28888 -379.99774 0 1580700 -380.00038 -380.00038 -15.964507 -11.488068 -25.445925 -10.959529 -380.00038 0 1580800 -380.00039 -380.00039 -2.576896 -4.5080634 -2.2767742 -0.94585048 -380.00039 0 1580900 -380.00039 -380.00039 -1.6981806 -1.378649 -2.2498845 -1.4660083 -380.00039 0 1581000 -380.00039 -380.00039 -0.017957494 0.12040038 -0.26713363 0.092860765 -380.00039 0 1581100 -380.00039 -380.00039 0.0048050643 0.018498506 -0.011311884 0.0072285717 -380.00039 0 1581200 -380.00039 -380.00039 0.024471189 -0.0054853409 0.012728284 0.066170624 -380.00039 0 1581245 -380.00039 -380.00039 -0.045003612 -0.030485897 -0.027506542 -0.077018396 -380.00039 0 Loop time of 1.23833 on 1 procs for 634 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 = -379.997740922 -380.000392924 -380.000392924 Force two-norm initial, final = 0.695396 7.76326e-05 Force max component initial, final = 0.558368 6.72486e-05 Final line search alpha, max atom move = 1 6.72486e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0743 | 1.0743 | 1.0743 | 0.0 | 86.76 Neigh | 0.052327 | 0.052327 | 0.052327 | 0.0 | 4.23 Comm | 0.026593 | 0.026593 | 0.026593 | 0.0 | 2.15 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.05 Other | | 0.08428 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1581245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581245 -379.83803 -379.83803 12.256642 -450.21019 -147.26081 634.24093 -379.83803 0 1581300 -379.84131 -379.84131 32.4072 36.990438 73.208621 -12.977459 -379.84131 0 1581400 -379.8414 -379.8414 10.5355 11.012903 5.2268629 15.366735 -379.8414 0 1581500 -379.84141 -379.84141 0.81817998 0.71506178 -0.60467059 2.3441487 -379.84141 0 1581600 -379.84141 -379.84141 -0.11820537 1.1066356 -0.3353937 -1.1258581 -379.84141 0 1581700 -379.84141 -379.84141 -0.078788608 -0.074177956 0.12124424 -0.2834321 -379.84141 0 1581800 -379.84141 -379.84141 0.0084795735 0.0047830701 0.0094683249 0.011187325 -379.84141 0 1581900 -379.84141 -379.84141 -0.00027998711 -0.00011471491 -0.00031432874 -0.00041091769 -379.84141 0 1582000 -379.84141 -379.84141 -1.0119957e-06 -2.0439562e-06 -2.8230794e-08 -9.6380006e-07 -379.84141 0 1582065 -379.84141 -379.84141 7.2532085e-08 3.2698677e-08 -6.0462017e-09 1.9094378e-07 -379.84141 0 Loop time of 2.00189 on 1 procs for 820 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 = -379.838025804 -379.841407288 -379.841407288 Force two-norm initial, final = 0.715703 1.69688e-10 Force max component initial, final = 0.554027 1.66747e-10 Final line search alpha, max atom move = 1 1.66747e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6046 | 1.6046 | 1.6046 | 0.0 | 80.15 Neigh | 0.18814 | 0.18814 | 0.18814 | 0.0 | 9.40 Comm | 0.053319 | 0.053319 | 0.053319 | 0.0 | 2.66 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.05 Other | | 0.1547 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 Neighbor list builds = 162 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582065 -379.68119 -379.68119 53.296697 -377.83079 -84.461885 622.18277 -379.68119 0 1582100 -379.68477 -379.68477 42.53553 26.05188 42.16941 59.385298 -379.68477 0 1582200 -379.68512 -379.68512 -0.79235081 -1.3086336 -2.6506527 1.5822339 -379.68512 0 1582300 -379.68513 -379.68513 -2.3319114 -4.1802984 -0.49826257 -2.3171732 -379.68513 0 1582400 -379.68513 -379.68513 0.083643609 0.08085863 -0.11311986 0.28319205 -379.68513 0 1582500 -379.68513 -379.68513 -0.093143513 -0.12473172 0.0017654645 -0.15646428 -379.68513 0 1582600 -379.68513 -379.68513 -0.011237383 -0.0035299225 -0.013719521 -0.016462705 -379.68513 0 1582700 -379.68513 -379.68513 -0.00047090905 -0.00064657056 0.00096815938 -0.001734316 -379.68513 0 1582800 -379.68513 -379.68513 -1.0096428e-05 -2.416931e-05 -1.6547265e-05 1.042729e-05 -379.68513 0 1582900 -379.68513 -379.68513 -1.0227402e-09 -2.7793993e-09 -3.4101987e-10 5.2198526e-11 -379.68513 0 1583000 -379.68513 -379.68513 4.6869462e-10 -2.7864812e-10 2.2899397e-09 -6.0520775e-10 -379.68513 0 1583021 -379.68513 -379.68513 -1.1763371e-08 -7.8552997e-09 -9.8111866e-09 -1.7623628e-08 -379.68513 0 Loop time of 1.82684 on 1 procs for 956 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 = -379.681186989 -379.685126535 -379.685126535 Force two-norm initial, final = 0.669912 1.91312e-11 Force max component initial, final = 0.543586 1.53942e-11 Final line search alpha, max atom move = 1 1.53942e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5795 | 1.5795 | 1.5795 | 0.0 | 86.46 Neigh | 0.075952 | 0.075952 | 0.075952 | 0.0 | 4.16 Comm | 0.041722 | 0.041722 | 0.041722 | 0.0 | 2.28 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.05 Other | | 0.1284 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583021 -379.53597 -379.53597 109.09066 -264.66031 -23.110573 615.04287 -379.53597 0 1583100 -379.54008 -379.54008 -14.029203 -34.293778 -11.161808 3.3679778 -379.54008 0 1583200 -379.54022 -379.54022 -14.726084 -4.375024 -13.681678 -26.121549 -379.54022 0 1583300 -379.54022 -379.54022 -1.240665 -1.7141059 -1.6631613 -0.34472791 -379.54022 0 1583400 -379.54022 -379.54022 0.0037847759 -0.01350591 0.1021522 -0.07729196 -379.54022 0 1583500 -379.54022 -379.54022 -0.0057402756 0.027225206 -0.063346167 0.018900134 -379.54022 0 1583600 -379.54022 -379.54022 0.0056292532 0.0036556884 0.0066170295 0.0066150419 -379.54022 0 1583700 -379.54022 -379.54022 0.00010848271 -0.00022792303 0.00051243559 4.0935584e-05 -379.54022 0 1583800 -379.54022 -379.54022 -2.1789846e-07 -5.8904031e-07 -6.4532004e-07 5.8066497e-07 -379.54022 0 1583900 -379.54022 -379.54022 -8.3696256e-09 7.8325478e-09 -1.6036464e-08 -1.6904961e-08 -379.54022 0 1583957 -379.54022 -379.54022 7.3048789e-09 6.0270416e-09 1.2466209e-08 3.4213863e-09 -379.54022 0 Loop time of 2.10007 on 1 procs for 936 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 = -379.535969916 -379.540224323 -379.540224323 Force two-norm initial, final = 0.618087 1.26482e-11 Force max component initial, final = 0.537485 1.08968e-11 Final line search alpha, max atom move = 1 1.08968e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7238 | 1.7238 | 1.7238 | 0.0 | 82.08 Neigh | 0.17185 | 0.17185 | 0.17185 | 0.0 | 8.18 Comm | 0.072785 | 0.072785 | 0.072785 | 0.0 | 3.47 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.0010478 | 0.0010478 | 0.0010478 | 0.0 | 0.05 Other | | 0.1304 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 170 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583957 -379.41033 -379.41033 157.53505 -167.24453 19.676691 620.173 -379.41033 0 1584000 -379.41443 -379.41443 3.2997572 -11.513146 -43.693484 65.105902 -379.41443 0 1584100 -379.41464 -379.41464 1.2863416 1.1866472 0.77496005 1.8974177 -379.41464 0 1584200 -379.41464 -379.41464 0.13570788 -1.3125974 1.1467368 0.57298422 -379.41464 0 1584300 -379.41464 -379.41464 -0.060365621 -0.064981025 -0.051512343 -0.064603494 -379.41464 0 1584400 -379.41464 -379.41464 0.024489359 0.015041661 0.031262622 0.027163795 -379.41464 0 1584500 -379.41464 -379.41464 0.00015661027 0.00013797716 0.00015133098 0.00018052268 -379.41464 0 1584600 -379.41464 -379.41464 0.00011487456 0.00017471762 5.6514076e-05 0.00011339199 -379.41464 0 1584700 -379.41464 -379.41464 3.9004576e-07 -5.15783e-06 8.1021554e-06 -1.7741881e-06 -379.41464 0 1584800 -379.41464 -379.41464 2.7795656e-08 3.2072551e-08 1.071456e-08 4.0599856e-08 -379.41464 0 1584900 -379.41464 -379.41464 -3.7838173e-09 -6.007682e-09 3.9636978e-09 -9.3074676e-09 -379.41464 0 1585000 -379.41464 -379.41464 3.9576803e-09 2.6293501e-09 4.5120024e-09 4.7316883e-09 -379.41464 0 1585089 -379.41464 -379.41464 -2.1531413e-10 -2.5106284e-10 -2.466579e-09 2.0716995e-09 -379.41464 0 Loop time of 2.27769 on 1 procs for 1132 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 = -379.410328004 -379.414640363 -379.414640363 Force two-norm initial, final = 0.59191 3.76945e-12 Force max component initial, final = 0.542161 2.15705e-12 Final line search alpha, max atom move = 1 2.15705e-12 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0002 | 2.0002 | 2.0002 | 0.0 | 87.81 Neigh | 0.066149 | 0.066149 | 0.066149 | 0.0 | 2.90 Comm | 0.046483 | 0.046483 | 0.046483 | 0.0 | 2.04 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.01 Modify | 0.0012081 | 0.0012081 | 0.0012081 | 0.0 | 0.05 Other | | 0.1635 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 1585089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585089 -379.31044 -379.31044 176.90637 -132.02713 39.079194 623.66703 -379.31044 0 1585100 -379.31312 -379.31312 -31.716047 1.8540655 -71.164374 -25.837832 -379.31312 0 1585200 -379.31435 -379.31435 -14.814771 -12.09213 -19.11108 -13.241102 -379.31435 0 1585300 -379.31439 -379.31439 0.40658797 -3.3272521 1.5214266 3.0255894 -379.31439 0 1585400 -379.31439 -379.31439 0.019468137 0.021503426 0.024198316 0.012702669 -379.31439 0 1585500 -379.31439 -379.31439 0.00053327389 0.00045808844 0.0031710946 -0.0020293614 -379.31439 0 1585600 -379.31439 -379.31439 -4.9320168e-05 -0.00029887597 0.00036858006 -0.0002176646 -379.31439 0 1585700 -379.31439 -379.31439 -4.6466979e-06 -6.5690062e-06 -8.4431351e-06 1.0720477e-06 -379.31439 0 1585800 -379.31439 -379.31439 -2.0540179e-08 -1.7484547e-08 -3.2190097e-08 -1.1945894e-08 -379.31439 0 1585900 -379.31439 -379.31439 6.2414692e-08 9.2018107e-08 6.2647277e-08 3.2578691e-08 -379.31439 0 1586000 -379.31439 -379.31439 1.3326154e-07 1.1224285e-07 1.6898986e-07 1.1855191e-07 -379.31439 0 1586100 -379.31439 -379.31439 6.0923981e-08 2.8626381e-08 1.1611926e-07 3.8026303e-08 -379.31439 0 1586166 -379.31439 -379.31439 -1.4039216e-09 -4.7432095e-09 2.5861375e-09 -2.0546927e-09 -379.31439 0 Loop time of 2.15564 on 1 procs for 1077 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 = -379.310440858 -379.314391315 -379.314391315 Force two-norm initial, final = 0.581406 1.19065e-11 Force max component initial, final = 0.545461 4.15105e-12 Final line search alpha, max atom move = 1 4.15105e-12 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8938 | 1.8938 | 1.8938 | 0.0 | 87.85 Neigh | 0.086089 | 0.086089 | 0.086089 | 0.0 | 3.99 Comm | 0.046432 | 0.046432 | 0.046432 | 0.0 | 2.15 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.01 Modify | 0.0011384 | 0.0011384 | 0.0011384 | 0.0 | 0.05 Other | | 0.128 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35843 ave 35843 max 35843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35843 Ave neighs/atom = 308.991 Neighbor list builds = 130 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586166 -379.23808 -379.23808 113.42499 -255.06183 31.062778 564.27402 -379.23808 0 1586200 -379.24035 -379.24035 62.767952 40.90685 43.859012 103.53799 -379.24035 0 1586300 -379.24073 -379.24073 -14.080633 -32.173641 -11.202453 1.1341952 -379.24073 0 1586400 -379.24075 -379.24075 7.1595176 6.0604461 5.5117242 9.9063826 -379.24075 0 1586500 -379.24075 -379.24075 0.1058716 0.4428535 -0.018261106 -0.1069776 -379.24075 0 1586600 -379.24075 -379.24075 0.14159701 -0.067801737 0.28793307 0.20465969 -379.24075 0 1586700 -379.24075 -379.24075 0.0183023 0.015480228 0.054506561 -0.015079889 -379.24075 0 1586800 -379.24075 -379.24075 0.0031323098 0.0046347253 0.0028678048 0.0018943992 -379.24075 0 1586900 -379.24075 -379.24075 -0.0026567778 -0.0020134584 -0.0030136761 -0.0029431987 -379.24075 0 1587000 -379.24075 -379.24075 1.1045567e-07 1.4983827e-07 7.8843266e-08 1.0268548e-07 -379.24075 0 1587100 -379.24075 -379.24075 2.6607594e-08 6.8888883e-08 -4.1568608e-08 5.2502506e-08 -379.24075 0 1587200 -379.24075 -379.24075 1.0091693e-09 -3.0282152e-09 9.9834804e-09 -3.9277572e-09 -379.24075 0 1587220 -379.24075 -379.24075 5.2320584e-10 -1.3428901e-09 5.4282512e-09 -2.5157436e-09 -379.24075 0 Loop time of 2.18674 on 1 procs for 1054 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 = -379.238077962 -379.240751215 -379.240751215 Force two-norm initial, final = 0.555192 6.02477e-12 Force max component initial, final = 0.493762 4.75144e-12 Final line search alpha, max atom move = 1 4.75144e-12 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9167 | 1.9167 | 1.9167 | 0.0 | 87.65 Neigh | 0.084007 | 0.084007 | 0.084007 | 0.0 | 3.84 Comm | 0.049811 | 0.049811 | 0.049811 | 0.0 | 2.28 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.01 Modify | 0.0011239 | 0.0011239 | 0.0011239 | 0.0 | 0.05 Other | | 0.1349 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 Neighbor list builds = 116 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1587220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587220 -379.18831 -379.18831 -11.63926 -444.5572 -9.1880559 418.82748 -379.18831 0 1587300 -379.1894 -379.1894 39.948049 23.998576 9.9255537 85.920016 -379.1894 0 1587400 -379.18946 -379.18946 -3.6358224 -8.290728 3.8109866 -6.4277256 -379.18946 0 1587500 -379.18946 -379.18946 4.0405819 2.6650301 5.2042667 4.2524488 -379.18946 0 1587600 -379.18946 -379.18946 -0.017652666 0.25685906 -0.0029813556 -0.3068357 -379.18946 0 1587700 -379.18946 -379.18946 -0.0011432923 0.0038742533 0.00072148833 -0.0080256187 -379.18946 0 1587800 -379.18946 -379.18946 2.2104563e-05 2.1363905e-07 3.0224622e-05 3.5875428e-05 -379.18946 0 1587900 -379.18946 -379.18946 8.8880497e-06 1.1375675e-05 8.6455413e-06 6.6429326e-06 -379.18946 0 1588000 -379.18946 -379.18946 -2.105418e-07 -4.1563228e-08 -5.0794594e-07 -8.2116243e-08 -379.18946 0 1588075 -379.18946 -379.18946 5.5642201e-09 -2.311839e-08 1.1304903e-08 2.8506148e-08 -379.18946 0 Loop time of 1.54926 on 1 procs for 855 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.18830926 -379.189462689 -379.189462689 Force two-norm initial, final = 0.538731 3.57176e-11 Force max component initial, final = 0.389159 2.49484e-11 Final line search alpha, max atom move = 1 2.49484e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3374 | 1.3374 | 1.3374 | 0.0 | 86.33 Neigh | 0.074123 | 0.074123 | 0.074123 | 0.0 | 4.78 Comm | 0.036979 | 0.036979 | 0.036979 | 0.0 | 2.39 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.06 Other | | 0.09967 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35790 ave 35790 max 35790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35790 Ave neighs/atom = 308.534 Neighbor list builds = 103 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588075 -379.15791 -379.15791 -41.069269 -362.0821 -38.661209 277.5355 -379.15791 0 1588100 -379.15824 -379.15824 -3.3648244 -43.758098 3.9476011 29.716024 -379.15824 0 1588200 -379.15833 -379.15833 -8.4863427 -10.295269 -0.43699329 -14.726765 -379.15833 0 1588300 -379.15833 -379.15833 -1.2399915 -4.5024729 -2.4776638 3.2601622 -379.15833 0 1588400 -379.15833 -379.15833 3.8371982 4.9228143 3.2372744 3.351506 -379.15833 0 1588500 -379.15833 -379.15833 -0.022270024 -0.083504828 -0.067910056 0.084604814 -379.15833 0 1588600 -379.15833 -379.15833 -0.056875237 -0.057619498 -0.10295807 -0.010048144 -379.15833 0 1588700 -379.15833 -379.15833 0.00072687091 0.00073235203 0.00083230465 0.00061595604 -379.15833 0 1588800 -379.15833 -379.15833 6.7089907e-08 2.3181966e-05 -2.5914105e-05 2.9334094e-06 -379.15833 0 1588900 -379.15833 -379.15833 1.1569435e-07 5.1622605e-07 -1.0566298e-07 -6.3480022e-08 -379.15833 0 1589000 -379.15833 -379.15833 5.2481919e-10 2.0737359e-09 -1.5990347e-11 -4.8328795e-10 -379.15833 0 1589085 -379.15833 -379.15833 -3.003132e-10 5.5420949e-10 -4.9318074e-10 -9.6196833e-10 -379.15833 0 Loop time of 1.84214 on 1 procs for 1010 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.157912031 -379.158333488 -379.158333488 Force two-norm initial, final = 0.402324 1.4614e-12 Force max component initial, final = 0.317021 8.42097e-13 Final line search alpha, max atom move = 1 8.42097e-13 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6132 | 1.6132 | 1.6132 | 0.0 | 87.57 Neigh | 0.062238 | 0.062238 | 0.062238 | 0.0 | 3.38 Comm | 0.042839 | 0.042839 | 0.042839 | 0.0 | 2.33 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0010662 | 0.0010662 | 0.0010662 | 0.0 | 0.06 Other | | 0.1225 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 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 : 1589085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589085 -379.1483 -379.1483 -1.3255621 -107.76806 -24.953627 128.745 -379.1483 0 1589100 -379.14837 -379.14837 68.723036 87.927064 42.09562 76.146424 -379.14837 0 1589200 -379.1484 -379.1484 -4.1407846 -12.141538 -5.25802 4.977204 -379.1484 0 1589300 -379.1484 -379.1484 1.02826 8.9014642 -6.4351178 0.61843369 -379.1484 0 1589400 -379.1484 -379.1484 2.3903697 1.9803724 3.1983887 1.9923482 -379.1484 0 1589500 -379.1484 -379.1484 -0.048393251 -0.03386065 -0.037814579 -0.073504525 -379.1484 0 1589600 -379.1484 -379.1484 -3.0416761e-05 4.6430768e-05 -8.1356151e-05 -5.63249e-05 -379.1484 0 1589700 -379.1484 -379.1484 -6.0110517e-06 6.7359261e-06 -1.7823751e-05 -6.9453307e-06 -379.1484 0 1589800 -379.1484 -379.1484 2.3653596e-09 3.7230806e-09 -1.1807085e-08 1.5180083e-08 -379.1484 0 1589900 -379.1484 -379.1484 -1.6846166e-08 -1.7716374e-08 -9.0251306e-09 -2.3796994e-08 -379.1484 0 1589921 -379.1484 -379.1484 4.5283296e-10 1.0055335e-09 1.8782927e-09 -1.5253273e-09 -379.1484 0 Loop time of 1.51356 on 1 procs for 836 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.14830294 -379.148403273 -379.148403273 Force two-norm initial, final = 0.149511 3.23562e-12 Force max component initial, final = 0.112732 1.64475e-12 Final line search alpha, max atom move = 1 1.64475e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3006 | 1.3006 | 1.3006 | 0.0 | 85.93 Neigh | 0.077819 | 0.077819 | 0.077819 | 0.0 | 5.14 Comm | 0.036176 | 0.036176 | 0.036176 | 0.0 | 2.39 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.06 Other | | 0.0979 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5946 ave 5946 max 5946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 Neighbor list builds = 112 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 : 1589921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589921 -379.16027 -379.16027 45.92988 182.681 6.5519177 -51.443279 -379.16027 0 1590000 -379.16032 -379.16032 2.4937512 8.1410287 -0.52222625 -0.13754896 -379.16032 0 1590100 -379.16033 -379.16033 3.9611 9.2346194 -3.2504483 5.8991287 -379.16033 0 1590200 -379.16033 -379.16033 0.21848756 0.11000587 -0.58600601 1.1314628 -379.16033 0 1590300 -379.16033 -379.16033 -0.19864529 -0.40420777 0.13592581 -0.3276539 -379.16033 0 1590400 -379.16033 -379.16033 -0.036378479 0.017947642 -0.078105272 -0.048977808 -379.16033 0 1590500 -379.16033 -379.16033 -0.04498484 -0.077891169 -0.032027935 -0.025035415 -379.16033 0 1590600 -379.16033 -379.16033 -0.054554284 -0.069997837 -0.037181668 -0.056483347 -379.16033 0 1590612 -379.16033 -379.16033 -0.0026279645 -0.0015066794 -0.0076141428 0.0012369286 -379.16033 0 Loop time of 1.23737 on 1 procs for 691 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.160267973 -379.16033138 -379.16033138 Force two-norm initial, final = 0.166785 1.30288e-05 Force max component initial, final = 0.159967 6.66771e-06 Final line search alpha, max atom move = 1 6.66771e-06 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1041 | 1.1041 | 1.1041 | 0.0 | 89.23 Neigh | 0.02019 | 0.02019 | 0.02019 | 0.0 | 1.63 Comm | 0.028033 | 0.028033 | 0.028033 | 0.0 | 2.27 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.06 Other | | 0.08418 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 1590612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590612 -379.19304 -379.19304 54.565371 402.49272 25.523463 -264.32007 -379.19304 0 1590700 -379.19344 -379.19344 -21.354595 -25.623299 -8.1423198 -30.298166 -379.19344 0 1590800 -379.19345 -379.19345 -3.8384993 1.7119465 1.8677779 -15.095222 -379.19345 0 1590900 -379.19345 -379.19345 -0.1164756 -1.0710008 -0.58490782 1.3064818 -379.19345 0 1591000 -379.19345 -379.19345 0.071419883 -0.90834142 -0.11953442 1.2421355 -379.19345 0 1591100 -379.19345 -379.19345 -0.00036134338 0.003438819 -0.0057709769 0.0012481278 -379.19345 0 1591145 -379.19345 -379.19345 -0.015172177 -0.012859143 -0.031038641 -0.0016187476 -379.19345 0 Loop time of 0.993668 on 1 procs for 533 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.193037676 -379.193453813 -379.193453813 Force two-norm initial, final = 0.423684 2.95285e-05 Force max component initial, final = 0.352452 2.71796e-05 Final line search alpha, max atom move = 1 2.71796e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84401 | 0.84401 | 0.84401 | 0.0 | 84.94 Neigh | 0.061057 | 0.061057 | 0.061057 | 0.0 | 6.14 Comm | 0.024173 | 0.024173 | 0.024173 | 0.0 | 2.43 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.06 Other | | 0.06373 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35826 ave 35826 max 35826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35826 Ave neighs/atom = 308.845 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 : 1591145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591145 -379.2461 -379.2461 -26.324823 428.27661 5.8124253 -513.0635 -379.2461 0 1591200 -379.24755 -379.24755 -28.931329 -13.740609 -27.953707 -45.09967 -379.24755 0 1591300 -379.24766 -379.24766 -0.22843541 -2.9764633 -0.14190331 2.4330604 -379.24766 0 1591400 -379.24767 -379.24767 1.5445059 1.6676373 2.3927699 0.57311053 -379.24767 0 1591500 -379.24767 -379.24767 -0.13970096 -0.13292781 -0.14818828 -0.13798677 -379.24767 0 1591600 -379.24767 -379.24767 -0.0011595598 -0.0045397275 -0.0043418002 0.0054028483 -379.24767 0 1591700 -379.24767 -379.24767 -0.0017854623 -0.00086767018 0.0014843222 -0.005973039 -379.24767 0 1591757 -379.24767 -379.24767 0.00028214134 -0.0016247833 0.00013792525 0.0023332821 -379.24767 0 Loop time of 1.15265 on 1 procs for 612 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.246101688 -379.247666926 -379.247666926 Force two-norm initial, final = 0.589873 2.50909e-06 Force max component initial, final = 0.44925 2.04353e-06 Final line search alpha, max atom move = 1 2.04353e-06 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97991 | 0.97991 | 0.97991 | 0.0 | 85.01 Neigh | 0.069183 | 0.069183 | 0.069183 | 0.0 | 6.00 Comm | 0.028237 | 0.028237 | 0.028237 | 0.0 | 2.45 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.06 Other | | 0.07454 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 94 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591757 -379.32374 -379.32374 -213.30679 184.16093 -31.38294 -792.69837 -379.32374 0 1591800 -379.32724 -379.32724 0.7241907 86.593315 -90.379891 5.9591478 -379.32724 0 1591900 -379.32775 -379.32775 10.789077 7.2577919 0.66212021 24.447318 -379.32775 0 1592000 -379.32778 -379.32778 7.8947646 15.155554 5.6552523 2.8734877 -379.32778 0 1592100 -379.3278 -379.3278 2.9066423 1.8984812 3.3277773 3.4936684 -379.3278 0 1592200 -379.32784 -379.32784 -0.46702462 -1.6623876 -0.77740635 1.03872 -379.32784 0 1592300 -379.32785 -379.32785 0.56329319 0.75956055 0.47582362 0.4544954 -379.32785 0 1592400 -379.32785 -379.32785 0.5586048 0.81831879 0.3700329 0.48746272 -379.32785 0 1592500 -379.32785 -379.32785 0.19789398 0.34793159 -0.20375566 0.44950601 -379.32785 0 1592600 -379.32785 -379.32785 0.025065258 -0.047138855 0.013137427 0.1091972 -379.32785 0 1592700 -379.32785 -379.32785 0.026915791 -0.063848168 0.058877339 0.085718203 -379.32785 0 1592800 -379.32785 -379.32785 -0.050976093 -0.027309431 -0.023925327 -0.10169352 -379.32785 0 1592811 -379.32785 -379.32785 0.0014918116 0.00013252692 -0.0085072826 0.01285019 -379.32785 0 Loop time of 1.94791 on 1 procs for 1054 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.323737916 -379.32784604 -379.32784604 Force two-norm initial, final = 0.72538 2.18733e-05 Force max component initial, final = 0.693943 1.12507e-05 Final line search alpha, max atom move = 1 1.12507e-05 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.651 | 1.651 | 1.651 | 0.0 | 84.76 Neigh | 0.12278 | 0.12278 | 0.12278 | 0.0 | 6.30 Comm | 0.047941 | 0.047941 | 0.047941 | 0.0 | 2.46 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0011315 | 0.0011315 | 0.0011315 | 0.0 | 0.06 Other | | 0.1248 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 Neighbor list builds = 170 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592811 -379.43438 -379.43438 -327.72623 15.712977 -41.638715 -957.25296 -379.43438 0 1592900 -379.44012 -379.44012 -4.1765615 -0.86744773 50.337631 -61.999868 -379.44012 0 1593000 -379.44036 -379.44036 6.5695237 15.895755 3.8455072 -0.032691041 -379.44036 0 1593100 -379.44037 -379.44037 -0.42807112 -0.88559077 2.6379911 -3.0366137 -379.44037 0 1593200 -379.44037 -379.44037 -3.7981592 -6.9965172 1.3801366 -5.7780969 -379.44037 0 1593300 -379.44037 -379.44037 -1.4313547 -0.27073692 -3.4993017 -0.52402561 -379.44037 0 1593400 -379.44037 -379.44037 -0.019130326 -0.080633702 -0.0052704543 0.028513178 -379.44037 0 1593500 -379.44037 -379.44037 -0.0017007539 -2.1042129e-05 -0.0017596839 -0.0033215357 -379.44037 0 1593600 -379.44037 -379.44037 1.9071408e-05 -0.00011571057 -9.5243431e-05 0.00026816823 -379.44037 0 1593700 -379.44037 -379.44037 -3.6754127e-07 -6.8013148e-07 -2.3364203e-07 -1.888503e-07 -379.44037 0 1593800 -379.44037 -379.44037 -9.0528422e-09 -3.3143159e-08 1.654605e-08 -1.0561417e-08 -379.44037 0 1593840 -379.44037 -379.44037 -1.0367108e-08 -1.9594404e-08 -2.1823582e-08 1.0316662e-08 -379.44037 0 Loop time of 1.96718 on 1 procs for 1029 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.43437623 -379.440373982 -379.440373982 Force two-norm initial, final = 0.858376 2.73555e-11 Force max component initial, final = 0.837568 1.90836e-11 Final line search alpha, max atom move = 1 1.90836e-11 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5896 | 1.5896 | 1.5896 | 0.0 | 80.81 Neigh | 0.20383 | 0.20383 | 0.20383 | 0.0 | 10.36 Comm | 0.051072 | 0.051072 | 0.051072 | 0.0 | 2.60 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.05 Other | | 0.1213 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 Neighbor list builds = 284 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593840 -379.57726 -379.57726 -302.29361 65.258093 -20.072018 -952.06691 -379.57726 0 1593900 -379.58285 -379.58285 46.016465 59.13019 40.570874 38.348332 -379.58285 0 1594000 -379.58304 -379.58304 6.2782096 11.299293 4.6209903 2.9143451 -379.58304 0 1594100 -379.58305 -379.58305 -4.4545429 -2.8172049 -5.2987785 -5.2476451 -379.58305 0 1594200 -379.58305 -379.58305 1.3553517 1.2864995 0.46765016 2.3119053 -379.58305 0 1594300 -379.58305 -379.58305 0.0086393976 0.018197722 -0.008064463 0.015784934 -379.58305 0 1594400 -379.58305 -379.58305 0.069332287 -0.052371714 0.1363176 0.12405097 -379.58305 0 1594500 -379.58305 -379.58305 0.020787208 0.029528158 0.022476095 0.01035737 -379.58305 0 1594600 -379.58305 -379.58305 0.010521149 0.016417286 0.013514679 0.0016314826 -379.58305 0 1594700 -379.58305 -379.58305 -2.4031369e-06 1.1871175e-05 -5.6849514e-05 3.7768928e-05 -379.58305 0 1594800 -379.58305 -379.58305 2.3265132e-06 1.0515663e-06 9.5877996e-06 -3.6598263e-06 -379.58305 0 1594900 -379.58305 -379.58305 -9.4855277e-09 1.5259555e-08 9.8825792e-10 -4.4704396e-08 -379.58305 0 1594981 -379.58305 -379.58305 -1.5744998e-08 1.4632812e-08 -1.5577911e-08 -4.6289894e-08 -379.58305 0 Loop time of 1.99343 on 1 procs for 1141 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.577264606 -379.583048089 -379.583048089 Force two-norm initial, final = 0.860416 4.48567e-11 Force max component initial, final = 0.832534 4.04819e-11 Final line search alpha, max atom move = 1 4.04819e-11 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7342 | 1.7342 | 1.7342 | 0.0 | 87.00 Neigh | 0.079093 | 0.079093 | 0.079093 | 0.0 | 3.97 Comm | 0.047469 | 0.047469 | 0.047469 | 0.0 | 2.38 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.0011578 | 0.0011578 | 0.0011578 | 0.0 | 0.06 Other | | 0.1312 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 1594981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594981 -379.74179 -379.74179 -206.99892 216.25281 23.796022 -861.04559 -379.74179 0 1595000 -379.74599 -379.74599 -68.465583 -91.947901 5.2258466 -118.67469 -379.74599 0 1595100 -379.74657 -379.74657 -17.946329 36.776072 -54.546255 -36.068803 -379.74657 0 1595200 -379.74658 -379.74658 0.093855242 -0.64169521 2.6745833 -1.7513223 -379.74658 0 1595300 -379.74658 -379.74658 -0.098093265 -0.79327101 0.27171266 0.22727856 -379.74658 0 1595400 -379.74658 -379.74658 -0.019094645 -0.21717914 -0.070966569 0.23086178 -379.74658 0 1595500 -379.74658 -379.74658 -0.0033969457 -0.0024261948 0.001724674 -0.0094893162 -379.74658 0 1595590 -379.74658 -379.74658 -0.00045845344 -0.0025815939 -3.2926542e-05 0.0012391601 -379.74658 0 Loop time of 1.06594 on 1 procs for 609 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.741793016 -379.746582599 -379.746582599 Force two-norm initial, final = 0.805326 2.92828e-06 Force max component initial, final = 0.752592 2.25531e-06 Final line search alpha, max atom move = 1 2.25531e-06 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91305 | 0.91305 | 0.91305 | 0.0 | 85.66 Neigh | 0.057626 | 0.057626 | 0.057626 | 0.0 | 5.41 Comm | 0.025757 | 0.025757 | 0.025757 | 0.0 | 2.42 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.06 Other | | 0.06878 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 Neighbor list builds = 84 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595590 -379.91534 -379.91534 -102.47231 376.97219 79.532459 -763.92157 -379.91534 0 1595600 -379.91842 -379.91842 -320.25376 -654.73169 -44.870354 -261.15925 -379.91842 0 1595700 -379.91916 -379.91916 -2.6582049 0.58616399 -4.1276375 -4.4331413 -379.91916 0 1595800 -379.91917 -379.91917 -0.9551117 1.8015725 0.43563668 -5.1025442 -379.91917 0 1595900 -379.91917 -379.91917 0.070073055 0.50519716 -0.44094522 0.14596723 -379.91917 0 1596000 -379.91917 -379.91917 0.070503077 0.10610435 0.021094287 0.084310591 -379.91917 0 1596100 -379.91917 -379.91917 0.048762348 0.023519796 0.07127279 0.051494458 -379.91917 0 1596200 -379.91917 -379.91917 0.0019815575 0.001912289 0.0018761146 0.0021562688 -379.91917 0 1596300 -379.91917 -379.91917 1.336691e-05 0.00018097457 -0.0002776108 0.00013673696 -379.91917 0 1596397 -379.91917 -379.91917 1.9871947e-08 1.2740635e-07 1.2572884e-07 -1.9351935e-07 -379.91917 0 Loop time of 1.42213 on 1 procs for 807 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.915336778 -379.919165688 -379.919165688 Force two-norm initial, final = 0.775588 2.52155e-10 Force max component initial, final = 0.667511 1.69139e-10 Final line search alpha, max atom move = 1 1.69139e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2519 | 1.2519 | 1.2519 | 0.0 | 88.03 Neigh | 0.040216 | 0.040216 | 0.040216 | 0.0 | 2.83 Comm | 0.033078 | 0.033078 | 0.033078 | 0.0 | 2.33 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.06 Other | | 0.09596 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 1596397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596397 -380.08617 -380.08617 -42.895406 464.71 131.38417 -724.78039 -380.08617 0 1596400 -380.08675 -380.08675 -66.033343 -663.77197 588.52783 -122.85589 -380.08675 0 1596500 -380.08933 -380.08933 1.9234041 3.4381695 -1.1434969 3.4755398 -380.08933 0 1596600 -380.08934 -380.08934 -2.1240697 -1.316795 -2.5886768 -2.4667373 -380.08934 0 1596700 -380.08934 -380.08934 -0.054694997 0.011328628 0.079709038 -0.25512266 -380.08934 0 1596800 -380.08934 -380.08934 -0.0095977207 -0.046076623 -0.027096985 0.044380446 -380.08934 0 1596900 -380.08934 -380.08934 3.2487555e-05 4.6467321e-05 6.6165374e-05 -1.517003e-05 -380.08934 0 1597000 -380.08934 -380.08934 3.2149543e-07 -2.0005923e-07 -3.1313177e-07 1.4776773e-06 -380.08934 0 1597100 -380.08934 -380.08934 5.9948265e-09 5.0107007e-09 5.9141566e-09 7.0596221e-09 -380.08934 0 1597116 -380.08934 -380.08934 1.1838755e-08 1.8558241e-08 -1.7060354e-09 1.8664059e-08 -380.08934 0 Loop time of 1.28488 on 1 procs for 719 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.086168073 -380.089336546 -380.089336546 Force two-norm initial, final = 0.784519 2.40451e-11 Force max component initial, final = 0.63322 1.63116e-11 Final line search alpha, max atom move = 1 1.63116e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1179 | 1.1179 | 1.1179 | 0.0 | 87.01 Neigh | 0.049404 | 0.049404 | 0.049404 | 0.0 | 3.85 Comm | 0.030648 | 0.030648 | 0.030648 | 0.0 | 2.39 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.06 Other | | 0.08597 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597116 -380.2455 -380.2455 -80.330089 389.87982 149.58396 -780.45405 -380.2455 0 1597200 -380.24832 -380.24832 9.4320677 13.320608 11.657674 3.317921 -380.24832 0 1597300 -380.24835 -380.24835 0.2128821 3.002966 -1.5262098 -0.83810993 -380.24835 0 1597400 -380.24836 -380.24836 -1.0051463 1.2368424 -0.09176332 -4.160518 -380.24836 0 1597500 -380.24836 -380.24836 0.12892098 0.15682499 0.1692047 0.060733266 -380.24836 0 1597600 -380.24836 -380.24836 0.0019292074 -0.009328046 -0.00047272914 0.015588397 -380.24836 0 1597700 -380.24836 -380.24836 8.7210708e-07 -3.2044822e-06 4.3085304e-05 -3.72645e-05 -380.24836 0 1597800 -380.24836 -380.24836 -1.4524747e-06 6.6820687e-07 -6.0759081e-06 1.050277e-06 -380.24836 0 1597899 -380.24836 -380.24836 6.9596085e-09 -1.758443e-07 4.6214983e-08 1.5050814e-07 -380.24836 0 Loop time of 1.40662 on 1 procs for 783 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.245497746 -380.248356685 -380.248356685 Force two-norm initial, final = 0.792875 2.09986e-10 Force max component initial, final = 0.681817 1.53559e-10 Final line search alpha, max atom move = 1 1.53559e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2218 | 1.2218 | 1.2218 | 0.0 | 86.86 Neigh | 0.055764 | 0.055764 | 0.055764 | 0.0 | 3.96 Comm | 0.033576 | 0.033576 | 0.033576 | 0.0 | 2.39 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.01 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.06 Other | | 0.09447 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35970 ave 35970 max 35970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35970 Ave neighs/atom = 310.086 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 : 1597899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597899 -380.38789 -380.38789 -162.33801 181.98039 143.39023 -812.38466 -380.38789 0 1597900 -380.38806 -380.38806 194.16435 254.30438 233.32017 94.868501 -380.38806 0 1598000 -380.39026 -380.39026 27.580457 4.3242022 39.507537 38.909633 -380.39026 0 1598100 -380.39027 -380.39027 -2.6321375 -3.0796078 -1.7423543 -3.0744505 -380.39027 0 1598200 -380.39027 -380.39027 -0.65919723 0.027529441 -1.0568741 -0.94824699 -380.39027 0 1598300 -380.39027 -380.39027 0.021190999 0.014204755 -0.048405401 0.097773641 -380.39027 0 1598400 -380.39027 -380.39027 0.00044492435 -0.00023940078 -0.0010414735 0.0026156474 -380.39027 0 1598500 -380.39027 -380.39027 0.00073195773 0.0007194454 0.00085023591 0.00062619188 -380.39027 0 1598600 -380.39027 -380.39027 1.2129374e-07 8.5689922e-07 1.825053e-06 -2.318071e-06 -380.39027 0 1598700 -380.39027 -380.39027 2.1598012e-08 3.8818426e-08 5.6840728e-09 2.0291537e-08 -380.39027 0 1598766 -380.39027 -380.39027 3.8932502e-09 3.2431471e-09 2.18541e-09 6.2511936e-09 -380.39027 0 Loop time of 1.55723 on 1 procs for 867 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.387889323 -380.390272609 -380.390272609 Force two-norm initial, final = 0.753628 7.58722e-12 Force max component initial, final = 0.709659 5.46237e-12 Final line search alpha, max atom move = 1 5.46237e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3609 | 1.3609 | 1.3609 | 0.0 | 87.39 Neigh | 0.052693 | 0.052693 | 0.052693 | 0.0 | 3.38 Comm | 0.037204 | 0.037204 | 0.037204 | 0.0 | 2.39 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.06 Other | | 0.1053 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35986 ave 35986 max 35986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35986 Ave neighs/atom = 310.224 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 : 1598766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598766 -380.50777 -380.50777 -201.17636 -27.151345 167.59088 -743.96861 -380.50777 0 1598800 -380.50935 -380.50935 -44.796535 -98.480482 -30.709022 -5.2001 -380.50935 0 1598900 -380.5095 -380.5095 -0.29154997 -0.20346364 -0.075918285 -0.595268 -380.5095 0 1599000 -380.50951 -380.50951 -1.1808476 -1.6021309 -1.2452118 -0.69520001 -380.50951 0 1599100 -380.50951 -380.50951 0.59242541 0.68839312 0.63515302 0.4537301 -380.50951 0 1599200 -380.50951 -380.50951 0.0017900144 -0.79215336 0.0022761692 0.79524723 -380.50951 0 1599300 -380.50951 -380.50951 0.032080356 0.018601035 0.023772069 0.053867966 -380.50951 0 1599370 -380.50951 -380.50951 0.00042157157 0.003192033 0.0035847832 -0.0055121014 -380.50951 0 Loop time of 1.09315 on 1 procs for 604 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 = -380.507767627 -380.509505822 -380.509505822 Force two-norm initial, final = 0.678129 1.20868e-05 Force max component initial, final = 0.649817 4.81563e-06 Final line search alpha, max atom move = 1 4.81563e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9319 | 0.9319 | 0.9319 | 0.0 | 85.25 Neigh | 0.062352 | 0.062352 | 0.062352 | 0.0 | 5.70 Comm | 0.026762 | 0.026762 | 0.026762 | 0.0 | 2.45 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.06 Other | | 0.07137 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36026 ave 36026 max 36026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36026 Ave neighs/atom = 310.569 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599370 -380.60072 -380.60072 -240.21611 -262.92286 180.98095 -638.70641 -380.60072 0 1599400 -380.60181 -380.60181 -78.812996 -72.874755 -64.518036 -99.046197 -380.60181 0 1599500 -380.60197 -380.60197 -13.549714 -13.320569 -19.166579 -8.1619931 -380.60197 0 1599600 -380.60197 -380.60197 0.3789357 0.36963353 0.48181284 0.28536074 -380.60197 0 1599700 -380.60197 -380.60197 0.059428392 0.57367173 0.43924447 -0.83463102 -380.60197 0 1599800 -380.60197 -380.60197 0.0031295055 0.0033634086 0.0030360406 0.0029890673 -380.60197 0 1599900 -380.60197 -380.60197 -2.0639853e-05 0.0001163941 0.00055656839 -0.00073488205 -380.60197 0 1600000 -380.60197 -380.60197 -2.8279342e-06 -7.580592e-06 -1.5140531e-05 1.423732e-05 -380.60197 0 1600100 -380.60197 -380.60197 9.8705293e-08 -7.458391e-09 -5.9875059e-08 3.6344933e-07 -380.60197 0 1600192 -380.60197 -380.60197 -1.5709314e-09 9.3052531e-09 4.4171577e-09 -1.8435205e-08 -380.60197 0 Loop time of 1.45722 on 1 procs for 822 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.600721905 -380.601970953 -380.601970953 Force two-norm initial, final = 0.63195 1.89266e-11 Force max component initial, final = 0.557797 1.6102e-11 Final line search alpha, max atom move = 1 1.6102e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2554 | 1.2554 | 1.2554 | 0.0 | 86.15 Neigh | 0.069266 | 0.069266 | 0.069266 | 0.0 | 4.75 Comm | 0.035625 | 0.035625 | 0.035625 | 0.0 | 2.44 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.06 Other | | 0.09596 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36038 ave 36038 max 36038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36038 Ave neighs/atom = 310.672 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 : 1600192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600192 -380.66631 -380.66631 -277.35009 -497.73697 173.97563 -508.28893 -380.66631 0 1600200 -380.66684 -380.66684 -66.861835 -14.829744 -132.46663 -53.289126 -380.66684 0 1600300 -380.66715 -380.66715 12.039561 16.109547 10.341726 9.66741 -380.66715 0 1600400 -380.66715 -380.66715 0.093438485 3.5344621 -0.43692591 -2.8172207 -380.66715 0 1600500 -380.66716 -380.66716 0.040902189 0.10204697 0.2075059 -0.18684631 -380.66716 0 1600600 -380.66716 -380.66716 -0.0039138644 -0.003675861 -0.0035285565 -0.0045371758 -380.66716 0 1600700 -380.66716 -380.66716 -3.6385006e-06 -1.6644384e-06 -4.07459e-06 -5.1764734e-06 -380.66716 0 1600800 -380.66716 -380.66716 4.0710143e-07 2.5268174e-06 1.4819716e-06 -2.7874847e-06 -380.66716 0 1600900 -380.66716 -380.66716 2.3115466e-09 -2.6891697e-09 9.9971158e-09 -3.7330631e-10 -380.66716 0 1600909 -380.66716 -380.66716 -1.5773456e-09 -3.626691e-09 -6.193067e-10 -4.8603914e-10 -380.66716 0 Loop time of 1.26231 on 1 procs for 717 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.666306049 -380.667155043 -380.667155043 Force two-norm initial, final = 0.644753 5.2234e-12 Force max component initial, final = 0.443825 3.16688e-12 Final line search alpha, max atom move = 1 3.16688e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0999 | 1.0999 | 1.0999 | 0.0 | 87.13 Neigh | 0.0482 | 0.0482 | 0.0482 | 0.0 | 3.82 Comm | 0.029905 | 0.029905 | 0.029905 | 0.0 | 2.37 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.06 Other | | 0.08342 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1600909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600909 -380.70573 -380.70573 -242.13839 -614.39773 211.83083 -323.84826 -380.70573 0 1601000 -380.70617 -380.70617 0.10048809 2.6277037 5.1161806 -7.4424201 -380.70617 0 1601100 -380.70617 -380.70617 0.66536957 2.6963704 0.96633379 -1.6665955 -380.70617 0 1601200 -380.70617 -380.70617 -0.010336322 0.023291472 -0.0083610973 -0.045939341 -380.70617 0 1601300 -380.70617 -380.70617 0.0019116401 0.0043653202 -0.00082749397 0.002197094 -380.70617 0 1601400 -380.70617 -380.70617 0.00057818551 0.00020296867 0.00060961335 0.0009219745 -380.70617 0 1601500 -380.70617 -380.70617 0.00097528636 9.4784532e-05 0.001860153 0.00097092158 -380.70617 0 1601600 -380.70617 -380.70617 0.00029534266 0.0011025157 -0.00051425528 0.00029776752 -380.70617 0 1601700 -380.70617 -380.70617 2.9863141e-07 1.0599425e-07 4.2157121e-07 3.6832878e-07 -380.70617 0 1601800 -380.70617 -380.70617 4.1442248e-09 -9.2998064e-09 1.8882678e-08 2.8498024e-09 -380.70617 0 1601812 -380.70617 -380.70617 -7.0166046e-10 -1.2582578e-09 3.97884e-12 -8.5070239e-10 -380.70617 0 Loop time of 1.53658 on 1 procs for 903 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.705731453 -380.706173662 -380.706173662 Force two-norm initial, final = 0.636149 2.66886e-12 Force max component initial, final = 0.536369 1.09866e-12 Final line search alpha, max atom move = 1 1.09866e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3749 | 1.3749 | 1.3749 | 0.0 | 89.48 Neigh | 0.020952 | 0.020952 | 0.020952 | 0.0 | 1.36 Comm | 0.034996 | 0.034996 | 0.034996 | 0.0 | 2.28 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.06 Other | | 0.1046 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1601812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601812 -380.71972 -380.71972 -137.53927 -574.62473 279.68493 -117.67801 -380.71972 0 1601900 -380.71991 -380.71991 2.298827 -5.3913592 6.2434154 6.0444249 -380.71991 0 1602000 -380.71991 -380.71991 2.8524019 4.7834008 -1.824911 5.5987158 -380.71991 0 1602100 -380.71991 -380.71991 -0.013719493 -0.046263489 0.11749208 -0.11238707 -380.71991 0 1602200 -380.71991 -380.71991 0.0027727395 0.0030032358 0.0027569708 0.002558012 -380.71991 0 1602300 -380.71991 -380.71991 1.8841248e-05 4.0066787e-05 -9.7246628e-06 2.618162e-05 -380.71991 0 1602400 -380.71991 -380.71991 1.0340026e-07 -1.5251617e-07 2.2944306e-08 4.3977265e-07 -380.71991 0 1602411 -380.71991 -380.71991 -6.7626511e-09 -4.0035629e-09 -7.3865224e-09 -8.8978679e-09 -380.71991 0 Loop time of 1.04341 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 = -380.719718707 -380.71991294 -380.71991294 Force two-norm initial, final = 0.567725 1.8487e-11 Force max component initial, final = 0.501559 7.76587e-12 Final line search alpha, max atom move = 1 7.76587e-12 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9312 | 0.9312 | 0.9312 | 0.0 | 89.25 Neigh | 0.016177 | 0.016177 | 0.016177 | 0.0 | 1.55 Comm | 0.023765 | 0.023765 | 0.023765 | 0.0 | 2.28 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.06 Other | | 0.07152 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1602411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602411 -380.70885 -380.70885 7.0592984 -404.96357 351.0733 75.068171 -380.70885 0 1602500 -380.70897 -380.70897 1.9293655 1.0587807 3.6018222 1.1274935 -380.70897 0 1602600 -380.70897 -380.70897 0.019927138 0.095378103 0.16947057 -0.20506726 -380.70897 0 1602700 -380.70897 -380.70897 -0.029592172 0.018602375 -0.022938077 -0.084440814 -380.70897 0 1602800 -380.70897 -380.70897 -4.821238e-05 0.00079117678 0.00010504917 -0.0010408631 -380.70897 0 1602900 -380.70897 -380.70897 -8.169028e-07 -2.8153178e-07 -1.497455e-06 -6.7172162e-07 -380.70897 0 1602978 -380.70897 -380.70897 3.3754089e-08 4.6100084e-08 1.0146234e-08 4.5015949e-08 -380.70897 0 Loop time of 0.984118 on 1 procs for 567 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.708846497 -380.708970982 -380.708970982 Force two-norm initial, final = 0.472511 5.81646e-11 Force max component initial, final = 0.353437 4.02472e-11 Final line search alpha, max atom move = 1 4.02472e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88231 | 0.88231 | 0.88231 | 0.0 | 89.65 Neigh | 0.011258 | 0.011258 | 0.011258 | 0.0 | 1.14 Comm | 0.0222 | 0.0222 | 0.0222 | 0.0 | 2.26 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.06 Other | | 0.06763 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1602978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602978 -380.73959 -380.73959 -174.30946 -98.105244 -196.65834 -228.16479 -380.73959 0 1603000 -380.73969 -380.73969 5.9153169 -1.2250988 23.976514 -5.0054641 -380.73969 0 1603100 -380.73971 -380.73971 -0.90420026 -0.86774598 -2.8310429 0.98618814 -380.73971 0 1603200 -380.73971 -380.73971 0.61830373 0.17626005 1.0069829 0.67166827 -380.73971 0 1603300 -380.73971 -380.73971 -0.18790151 -0.11147487 -0.29597599 -0.15625367 -380.73971 0 1603400 -380.73971 -380.73971 0.13068371 0.047857331 0.094687923 0.24950587 -380.73971 0 1603500 -380.73971 -380.73971 -0.0020616739 -0.0021414943 0.0035959956 -0.0076395228 -380.73971 0 1603600 -380.73971 -380.73971 -0.0032282325 0.0097985399 -0.016080165 -0.0034030725 -380.73971 0 1603700 -380.73971 -380.73971 -0.0040072061 -0.0041549596 -0.0042047656 -0.0036618931 -380.73971 0 1603800 -380.73971 -380.73971 -1.2926885e-07 2.914724e-06 8.6425243e-06 -1.1945055e-05 -380.73971 0 1603900 -380.73971 -380.73971 -3.4194969e-08 -1.9087932e-08 -4.3697486e-08 -3.9799488e-08 -380.73971 0 1604000 -380.73971 -380.73971 4.3014431e-10 -2.306457e-10 -3.2186119e-10 1.8429398e-09 -380.73971 0 1604006 -380.73971 -380.73971 8.6523411e-10 1.8903017e-09 5.9434018e-10 1.1106049e-10 -380.73971 0 Loop time of 1.83349 on 1 procs for 1028 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.739589026 -380.73970516 -380.73970516 Force two-norm initial, final = 0.277998 2.26193e-12 Force max component initial, final = 0.199135 1.64957e-12 Final line search alpha, max atom move = 1 1.64957e-12 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6134 | 1.6134 | 1.6134 | 0.0 | 88.00 Neigh | 0.051247 | 0.051247 | 0.051247 | 0.0 | 2.80 Comm | 0.043089 | 0.043089 | 0.043089 | 0.0 | 2.35 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.01 Modify | 0.0011103 | 0.0011103 | 0.0011103 | 0.0 | 0.06 Other | | 0.1244 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1604006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604006 -380.70742 -380.70742 186.7309 -145.33386 464.72601 240.80054 -380.70742 0 1604100 -380.70762 -380.70762 -2.7703097 -3.5537163 -2.9968592 -1.7603534 -380.70762 0 1604200 -380.70762 -380.70762 -0.12941054 0.048218821 -0.097425402 -0.33902502 -380.70762 0 1604300 -380.70762 -380.70762 -0.049238937 -0.17577953 0.028903226 -0.00084051032 -380.70762 0 1604400 -380.70762 -380.70762 0.2558811 0.058365679 0.35047935 0.35879828 -380.70762 0 1604488 -380.70762 -380.70762 0.02188276 0.064965635 -0.035374794 0.036057437 -380.70762 0 Loop time of 0.855971 on 1 procs for 482 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.707415552 -380.707618836 -380.707618836 Force two-norm initial, final = 0.475176 7.79186e-05 Force max component initial, final = 0.405549 5.67121e-05 Final line search alpha, max atom move = 1 5.67121e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75118 | 0.75118 | 0.75118 | 0.0 | 87.76 Neigh | 0.026761 | 0.026761 | 0.026761 | 0.0 | 3.13 Comm | 0.019867 | 0.019867 | 0.019867 | 0.0 | 2.32 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.06 Other | | 0.05757 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1604488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604488 -380.65532 -380.65532 318.68287 49.253872 495.5611 411.23365 -380.65532 0 1604500 -380.6557 -380.6557 -24.363328 -22.5049 -9.3202119 -41.264874 -380.6557 0 1604600 -380.6558 -380.6558 2.9007481 1.9340196 8.8444611 -2.0762365 -380.6558 0 1604700 -380.65581 -380.65581 1.8807431 4.322597 -1.4727923 2.7924244 -380.65581 0 1604800 -380.65581 -380.65581 0.16169065 0.28559714 0.33956677 -0.14009197 -380.65581 0 1604900 -380.65581 -380.65581 -0.096799536 -0.11243145 -0.0068131664 -0.171154 -380.65581 0 1605000 -380.65581 -380.65581 -0.00010685252 0.00050859489 -0.0015082327 0.00067908028 -380.65581 0 1605100 -380.65581 -380.65581 -9.9254006e-06 2.8577816e-05 -0.00018062077 0.00012226675 -380.65581 0 1605200 -380.65581 -380.65581 -1.1001399e-07 -3.16073e-06 -3.2728981e-06 6.1035862e-06 -380.65581 0 1605248 -380.65581 -380.65581 -1.5716448e-07 -5.455716e-07 -1.6379398e-07 2.3787215e-07 -380.65581 0 Loop time of 1.29815 on 1 procs for 760 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.65532105 -380.655809872 -380.655809872 Force two-norm initial, final = 0.567383 5.42272e-10 Force max component initial, final = 0.432513 4.76319e-10 Final line search alpha, max atom move = 1 4.76319e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1567 | 1.1567 | 1.1567 | 0.0 | 89.10 Neigh | 0.02369 | 0.02369 | 0.02369 | 0.0 | 1.82 Comm | 0.029659 | 0.029659 | 0.029659 | 0.0 | 2.28 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.06 Other | | 0.08722 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1605248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605248 -380.59137 -380.59137 376.91319 89.135722 471.86328 569.74055 -380.59137 0 1605300 -380.59242 -380.59242 93.210768 104.95861 86.371521 88.302169 -380.59242 0 1605400 -380.59246 -380.59246 0.8716356 0.30353914 0.36966911 1.9416985 -380.59246 0 1605500 -380.59246 -380.59246 0.88958432 0.39808366 -0.38205434 2.6527236 -380.59246 0 1605600 -380.59246 -380.59246 0.069617388 -0.16837867 -0.098996385 0.47622722 -380.59246 0 1605700 -380.59246 -380.59246 0.019051417 0.00090764485 0.003906532 0.052340074 -380.59246 0 1605785 -380.59246 -380.59246 -0.0043831277 -0.0039654937 -0.0053925361 -0.0037913533 -380.59246 0 Loop time of 0.985931 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 = -380.591373965 -380.59246009 -380.59246009 Force two-norm initial, final = 0.658715 9.15498e-06 Force max component initial, final = 0.497363 4.70804e-06 Final line search alpha, max atom move = 1 4.70804e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86353 | 0.86353 | 0.86353 | 0.0 | 87.58 Neigh | 0.032594 | 0.032594 | 0.032594 | 0.0 | 3.31 Comm | 0.023026 | 0.023026 | 0.023026 | 0.0 | 2.34 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.06 Other | | 0.06612 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36050 ave 36050 max 36050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36050 Ave neighs/atom = 310.776 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 : 1605785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605785 -380.52481 -380.52481 271.62257 -162.36868 385.26816 591.96822 -380.52481 0 1605800 -380.52591 -380.52591 19.889563 61.424076 39.687532 -41.442919 -380.52591 0 1605900 -380.52612 -380.52612 1.4607892 -1.3644631 4.335611 1.4112197 -380.52612 0 1606000 -380.52612 -380.52612 -2.4594593 -2.211949 -5.3741662 0.20773732 -380.52612 0 1606100 -380.52613 -380.52613 -2.8585102 -2.5287359 -3.3796823 -2.6671123 -380.52613 0 1606200 -380.52613 -380.52613 0.2235116 -0.17293845 0.23980414 0.60366912 -380.52613 0 1606300 -380.52613 -380.52613 0.014598974 0.026035402 0.015319966 0.0024415534 -380.52613 0 1606400 -380.52613 -380.52613 0.0016561053 -0.0030801877 0.00024638139 0.0078021223 -380.52613 0 1606500 -380.52613 -380.52613 1.5593128e-06 4.4062955e-05 -3.394313e-05 -5.4418864e-06 -380.52613 0 1606600 -380.52613 -380.52613 -1.6204886e-08 -6.3777834e-09 4.9073828e-08 -9.1310701e-08 -380.52613 0 1606667 -380.52613 -380.52613 -3.6757195e-10 6.7365998e-10 -7.8647308e-11 -1.6977285e-09 -380.52613 0 Loop time of 1.57839 on 1 procs for 882 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.524810153 -380.526126537 -380.526126537 Force two-norm initial, final = 0.642835 6.37022e-12 Force max component initial, final = 0.516904 1.5879e-12 Final line search alpha, max atom move = 1 1.5879e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3979 | 1.3979 | 1.3979 | 0.0 | 88.57 Neigh | 0.035782 | 0.035782 | 0.035782 | 0.0 | 2.27 Comm | 0.036417 | 0.036417 | 0.036417 | 0.0 | 2.31 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.06 Other | | 0.1071 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36030 ave 36030 max 36030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36030 Ave neighs/atom = 310.603 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 : 1606667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606667 -380.46106 -380.46106 102.38208 -464.24934 280.17602 491.21955 -380.46106 0 1606700 -380.46193 -380.46193 43.524788 31.877991 51.488016 47.208358 -380.46193 0 1606800 -380.46205 -380.46205 1.2149754 2.4185257 4.8703841 -3.6439837 -380.46205 0 1606900 -380.46205 -380.46205 -0.32582213 0.024402243 -0.56474029 -0.43712835 -380.46205 0 1606980 -380.46205 -380.46205 -0.0053893308 -0.0056442989 -0.0021924223 -0.0083312713 -380.46205 0 Loop time of 0.614318 on 1 procs for 313 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 = -380.461055972 -380.462051116 -380.462051116 Force two-norm initial, final = 0.645477 2.3728e-05 Force max component initial, final = 0.429017 7.27498e-06 Final line search alpha, max atom move = 1 7.27498e-06 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4871 | 0.4871 | 0.4871 | 0.0 | 79.29 Neigh | 0.073668 | 0.073668 | 0.073668 | 0.0 | 11.99 Comm | 0.016337 | 0.016337 | 0.016337 | 0.0 | 2.66 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.05 Other | | 0.03684 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36002 ave 36002 max 36002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36002 Ave neighs/atom = 310.362 Neighbor list builds = 99 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606980 -380.40672 -380.40672 27.54604 -485.09739 187.26738 380.46814 -380.40672 0 1607000 -380.40726 -380.40726 -15.773798 -17.459041 -7.8086846 -22.053668 -380.40726 0 1607100 -380.40734 -380.40734 -0.11328136 0.30650266 0.071013013 -0.71735974 -380.40734 0 1607200 -380.40734 -380.40734 -0.22882216 -0.13158637 -0.074465698 -0.48041441 -380.40734 0 1607300 -380.40734 -380.40734 -0.12448693 -0.033848107 -0.11135368 -0.22825899 -380.40734 0 1607400 -380.40734 -380.40734 -0.014311374 -0.0038083172 0.0062332117 -0.045359015 -380.40734 0 1607500 -380.40734 -380.40734 -0.00032862567 0.00064614397 -0.00062063824 -0.0010113827 -380.40734 0 1607600 -380.40734 -380.40734 -0.00012441332 -8.4535313e-05 -8.4668654e-05 -0.00020403598 -380.40734 0 1607684 -380.40734 -380.40734 1.5277361e-06 -0.00029568889 0.0002861569 1.4115199e-05 -380.40734 0 Loop time of 1.23695 on 1 procs for 704 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.40672014 -380.40734498 -380.40734498 Force two-norm initial, final = 0.566781 3.61319e-07 Force max component initial, final = 0.423711 2.58365e-07 Final line search alpha, max atom move = 1 2.58365e-07 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.089 | 1.089 | 1.089 | 0.0 | 88.04 Neigh | 0.036259 | 0.036259 | 0.036259 | 0.0 | 2.93 Comm | 0.028647 | 0.028647 | 0.028647 | 0.0 | 2.32 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.05 Other | | 0.08221 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35982 ave 35982 max 35982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35982 Ave neighs/atom = 310.19 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 : 1607684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607684 -380.37102 -380.37102 10.655247 -310.3491 93.458631 248.85621 -380.37102 0 1607700 -380.37123 -380.37123 1.2049889 2.6596641 6.7139287 -5.7586262 -380.37123 0 1607800 -380.37128 -380.37128 1.4960632 -0.30405332 2.667167 2.1250759 -380.37128 0 1607900 -380.37128 -380.37128 0.91098255 -0.13649284 1.5809257 1.2885148 -380.37128 0 1608000 -380.37128 -380.37128 0.26281893 -0.073504022 0.60018307 0.26177775 -380.37128 0 1608100 -380.37128 -380.37128 -1.8815559e-05 -0.00025828307 0.0005999582 -0.00039812181 -380.37128 0 1608200 -380.37128 -380.37128 -3.0826733e-05 -5.3229776e-05 9.3462831e-06 -4.8596705e-05 -380.37128 0 1608300 -380.37128 -380.37128 -2.4114014e-08 -6.8068569e-08 -2.9520421e-07 2.9093074e-07 -380.37128 0 1608400 -380.37128 -380.37128 4.438797e-09 -2.4506635e-08 7.8360405e-09 2.9986986e-08 -380.37128 0 1608419 -380.37128 -380.37128 2.5568987e-09 -1.2485981e-10 2.8952662e-10 7.5060294e-09 -380.37128 0 Loop time of 1.29691 on 1 procs for 735 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.371023571 -380.371283405 -380.371283405 Force two-norm initial, final = 0.359257 7.50397e-12 Force max component initial, final = 0.27109 6.55564e-12 Final line search alpha, max atom move = 1 6.55564e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1577 | 1.1577 | 1.1577 | 0.0 | 89.27 Neigh | 0.021714 | 0.021714 | 0.021714 | 0.0 | 1.67 Comm | 0.029561 | 0.029561 | 0.029561 | 0.0 | 2.28 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.06 Other | | 0.08696 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1608419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608419 -380.36033 -380.36033 -6.8069166 -79.996923 -9.8433694 69.419543 -380.36033 0 1608500 -380.36037 -380.36037 -0.016285927 0.81872241 -0.47636058 -0.39121961 -380.36037 0 1608600 -380.36037 -380.36037 -0.1009941 0.18000245 -1.5695114 1.0865267 -380.36037 0 1608700 -380.36037 -380.36037 0.1381546 0.18157106 0.19794443 0.034948313 -380.36037 0 1608800 -380.36037 -380.36037 0.00089615607 0.014191375 0.032872832 -0.044375738 -380.36037 0 1608900 -380.36037 -380.36037 0.00028240441 0.00039896561 -0.0001160974 0.00056434503 -380.36037 0 1609000 -380.36037 -380.36037 -0.00027484852 -0.00013300236 -0.0004755043 -0.00021603891 -380.36037 0 1609100 -380.36037 -380.36037 7.1851074e-07 1.1495373e-06 2.8432288e-07 7.2167205e-07 -380.36037 0 1609200 -380.36037 -380.36037 1.8027448e-07 1.6557596e-07 1.5205172e-07 2.2319575e-07 -380.36037 0 1609245 -380.36037 -380.36037 -2.6412258e-09 -1.3104731e-08 -1.103776e-09 6.28483e-09 -380.36037 0 Loop time of 1.4643 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 = -380.360333579 -380.360371442 -380.360371442 Force two-norm initial, final = 0.0940794 1.54769e-11 Force max component initial, final = 0.0698794 1.14478e-11 Final line search alpha, max atom move = 1 1.14478e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3181 | 1.3181 | 1.3181 | 0.0 | 90.02 Neigh | 0.012338 | 0.012338 | 0.012338 | 0.0 | 0.84 Comm | 0.032578 | 0.032578 | 0.032578 | 0.0 | 2.22 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.06 Other | | 0.1002 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609245 -380.37563 -380.37563 -40.897593 147.35132 -118.35336 -151.69075 -380.37563 0 1609300 -380.37578 -380.37578 0.80172589 -1.8831271 -2.1192129 6.4075177 -380.37578 0 1609400 -380.37579 -380.37579 -2.8198859 -1.6125898 -2.5764244 -4.2706436 -380.37579 0 1609500 -380.37579 -380.37579 0.028923863 0.16485681 0.31203232 -0.39011754 -380.37579 0 1609600 -380.37579 -380.37579 0.013773664 0.059544341 -0.097216956 0.078993608 -380.37579 0 1609700 -380.37579 -380.37579 -0.0050616279 0.002223525 -0.01960966 0.0022012515 -380.37579 0 1609800 -380.37579 -380.37579 -0.00012091311 -4.6203846e-05 -0.0004719315 0.00015539603 -380.37579 0 1609900 -380.37579 -380.37579 -1.096949e-05 -8.7373525e-06 -1.5264784e-05 -8.9063327e-06 -380.37579 0 1610000 -380.37579 -380.37579 -4.4487103e-08 -8.3744039e-07 -1.2970741e-07 8.3368649e-07 -380.37579 0 1610049 -380.37579 -380.37579 1.4642823e-08 7.4144224e-08 2.1556159e-08 -5.1771914e-08 -380.37579 0 Loop time of 1.44178 on 1 procs for 804 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.37562751 -380.375787231 -380.375787231 Force two-norm initial, final = 0.214957 8.41798e-11 Force max component initial, final = 0.132506 6.47577e-11 Final line search alpha, max atom move = 1 6.47577e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2916 | 1.2916 | 1.2916 | 0.0 | 89.58 Neigh | 0.019296 | 0.019296 | 0.019296 | 0.0 | 1.34 Comm | 0.032296 | 0.032296 | 0.032296 | 0.0 | 2.24 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.06 Other | | 0.09764 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1610049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610049 -380.4128 -380.4128 -91.486402 324.13482 -224.34898 -374.24505 -380.4128 0 1610100 -380.41338 -380.41338 7.3922757 14.544921 7.6687122 -0.036805881 -380.41338 0 1610200 -380.41341 -380.41341 -2.2777105 -2.9397245 -1.9955892 -1.8978178 -380.41341 0 1610300 -380.41341 -380.41341 -2.5004032 -5.3363829 -4.8910479 2.7262212 -380.41341 0 1610400 -380.41341 -380.41341 0.017665772 0.012967191 0.010491269 0.029538856 -380.41341 0 1610500 -380.41341 -380.41341 -0.00018150777 -0.00010494631 0.002495011 -0.002934588 -380.41341 0 1610584 -380.41341 -380.41341 1.3231176e-05 3.1971703e-05 7.1802331e-05 -6.4080506e-05 -380.41341 0 Loop time of 0.983786 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 = -380.412796032 -380.4134065 -380.4134065 Force two-norm initial, final = 0.480022 1.18521e-07 Force max component initial, final = 0.326898 6.27191e-08 Final line search alpha, max atom move = 1 6.27191e-08 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84558 | 0.84558 | 0.84558 | 0.0 | 85.95 Neigh | 0.05108 | 0.05108 | 0.05108 | 0.0 | 5.19 Comm | 0.023583 | 0.023583 | 0.023583 | 0.0 | 2.40 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.01 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.06 Other | | 0.06286 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1610584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610584 -380.46501 -380.46501 -192.88162 322.00922 -330.35055 -570.30354 -380.46501 0 1610600 -380.46595 -380.46595 10.848175 -88.658992 102.53867 18.664844 -380.46595 0 1610700 -380.4662 -380.4662 0.76411443 15.657708 1.5665332 -14.931898 -380.4662 0 1610800 -380.46621 -380.46621 -2.6722803 -1.1956228 -2.8790915 -3.9421267 -380.46621 0 1610900 -380.46621 -380.46621 1.6434345 -0.28290957 1.8189973 3.3942158 -380.46621 0 1611000 -380.46621 -380.46621 0.99801926 1.6878232 0.6942059 0.61202873 -380.46621 0 1611100 -380.46621 -380.46621 -0.0069936391 -0.028127981 -0.025042089 0.032189153 -380.46621 0 1611200 -380.46621 -380.46621 -0.0061667715 -0.0081952897 -0.0061556721 -0.0041493528 -380.46621 0 1611300 -380.46621 -380.46621 -7.0838914e-06 -1.4946677e-05 7.9316343e-08 -6.3843135e-06 -380.46621 0 1611400 -380.46621 -380.46621 8.7584202e-07 2.358173e-07 1.645998e-06 7.457108e-07 -380.46621 0 1611493 -380.46621 -380.46621 3.0641195e-09 1.6524127e-09 5.1298244e-09 2.4101213e-09 -380.46621 0 Loop time of 1.69739 on 1 procs for 909 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.465006889 -380.46620931 -380.46620931 Force two-norm initial, final = 0.648768 5.61456e-12 Force max component initial, final = 0.498106 4.48028e-12 Final line search alpha, max atom move = 1 4.48028e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4402 | 1.4402 | 1.4402 | 0.0 | 84.85 Neigh | 0.10707 | 0.10707 | 0.10707 | 0.0 | 6.31 Comm | 0.041163 | 0.041163 | 0.041163 | 0.0 | 2.43 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 0.06 Other | | 0.1078 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35958 ave 35958 max 35958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35958 Ave neighs/atom = 309.983 Neighbor list builds = 136 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 : 1611493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611493 -380.52659 -380.52659 -356.61775 83.128047 -444.45714 -708.52417 -380.52659 0 1611500 -380.52763 -380.52763 -31.691881 -46.970219 -79.127002 31.021577 -380.52763 0 1611600 -380.52821 -380.52821 -10.608038 -16.501041 -12.065752 -3.2573222 -380.52821 0 1611700 -380.52822 -380.52822 1.1661509 -1.1575602 -2.2065604 6.8625734 -380.52822 0 1611800 -380.52823 -380.52823 -3.362126 -1.8428236 -2.2951577 -5.9483967 -380.52823 0 1611900 -380.52823 -380.52823 -0.44071188 0.99657794 -0.89408024 -1.4246333 -380.52823 0 1612000 -380.52823 -380.52823 -0.041220394 -0.038286313 -0.062151704 -0.023223164 -380.52823 0 1612100 -380.52823 -380.52823 0.0086749994 0.010552604 0.015686892 -0.00021449817 -380.52823 0 1612200 -380.52823 -380.52823 8.757354e-05 -6.3341547e-05 8.1240454e-05 0.00024482171 -380.52823 0 1612300 -380.52823 -380.52823 -1.8613188e-07 -3.0799088e-08 -8.0341885e-08 -4.4725466e-07 -380.52823 0 1612365 -380.52823 -380.52823 -3.0518857e-10 1.9336238e-10 6.7356292e-10 -1.782491e-09 -380.52823 0 Loop time of 1.60022 on 1 procs for 872 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.526592088 -380.528230568 -380.528230568 Force two-norm initial, final = 0.744923 2.393e-12 Force max component initial, final = 0.61873 1.55663e-12 Final line search alpha, max atom move = 1 1.55663e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3981 | 1.3981 | 1.3981 | 0.0 | 87.37 Neigh | 0.060624 | 0.060624 | 0.060624 | 0.0 | 3.79 Comm | 0.036707 | 0.036707 | 0.036707 | 0.0 | 2.29 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.06 Other | | 0.1036 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 77 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612365 -380.59113 -380.59113 -418.14977 -56.830344 -536.43122 -661.18775 -380.59113 0 1612400 -380.5923 -380.5923 -2.6312032 2.8641329 -3.9442163 -6.8135262 -380.5923 0 1612500 -380.59236 -380.59236 -0.33450463 0.85219907 -0.080570946 -1.775142 -380.59236 0 1612600 -380.59237 -380.59237 -0.047727301 -1.2591155 -0.23443555 1.3503691 -380.59237 0 1612700 -380.59237 -380.59237 -0.025653142 -0.014738709 -0.027554463 -0.034666255 -380.59237 0 1612800 -380.59237 -380.59237 2.2617455e-06 1.0491709e-05 -4.8091608e-06 1.1026882e-06 -380.59237 0 1612900 -380.59237 -380.59237 -1.5620655e-08 -1.3296812e-07 2.0052736e-07 -1.1442121e-07 -380.59237 0 1612959 -380.59237 -380.59237 8.7668219e-09 9.2464943e-09 -2.0817657e-09 1.9135737e-08 -380.59237 0 Loop time of 1.08863 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 = -380.591134847 -380.592365316 -380.592365316 Force two-norm initial, final = 0.753618 1.8954e-11 Force max component initial, final = 0.577245 1.67052e-11 Final line search alpha, max atom move = 1 1.67052e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95419 | 0.95419 | 0.95419 | 0.0 | 87.65 Neigh | 0.037721 | 0.037721 | 0.037721 | 0.0 | 3.46 Comm | 0.024932 | 0.024932 | 0.024932 | 0.0 | 2.29 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.06 Other | | 0.07103 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1612959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612959 -380.64589 -380.64589 -309.61832 82.504026 -565.06914 -446.28984 -380.64589 0 1613000 -380.64637 -380.64637 -16.205449 -15.034999 2.4479049 -36.029252 -380.64637 0 1613100 -380.6464 -380.6464 -5.7170347 -6.8560053 -4.5241312 -5.7709676 -380.6464 0 1613200 -380.6464 -380.6464 -0.02166916 -0.1716056 0.11852068 -0.011922562 -380.6464 0 1613300 -380.6464 -380.6464 -0.0028622083 -0.0062458017 -0.0029963962 0.00065557286 -380.6464 0 1613400 -380.6464 -380.6464 3.7340808e-06 8.3223003e-06 1.0847601e-05 -7.9676583e-06 -380.6464 0 1613500 -380.6464 -380.6464 6.8968833e-08 -7.1974175e-08 2.5818085e-07 2.069982e-08 -380.6464 0 1613513 -380.6464 -380.6464 -1.2192445e-08 -5.7580883e-08 -6.958255e-09 2.7961804e-08 -380.6464 0 Loop time of 1.02265 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 = -380.645886998 -380.646400113 -380.646400113 Force two-norm initial, final = 0.636095 6.42767e-11 Force max component initial, final = 0.493195 5.02369e-11 Final line search alpha, max atom move = 1 5.02369e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9033 | 0.9033 | 0.9033 | 0.0 | 88.33 Neigh | 0.02753 | 0.02753 | 0.02753 | 0.0 | 2.69 Comm | 0.023156 | 0.023156 | 0.023156 | 0.0 | 2.26 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.06 Other | | 0.06789 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1613513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613513 -380.67903 -380.67903 -151.61955 311.06186 -539.25359 -226.66691 -380.67903 0 1613600 -380.67926 -380.67926 -5.2270989 -5.5655151 -4.2426103 -5.8731714 -380.67926 0 1613700 -380.67926 -380.67926 -0.17612369 -0.38783524 0.43175167 -0.57228751 -380.67926 0 1613800 -380.67926 -380.67926 -0.9939439 -0.9408685 -0.81748241 -1.2234808 -380.67926 0 1613900 -380.67926 -380.67926 0.12364653 0.11218996 0.15352816 0.10522147 -380.67926 0 1614000 -380.67926 -380.67926 -0.018226247 -0.0016534535 -0.027472625 -0.025552662 -380.67926 0 1614100 -380.67926 -380.67926 -3.4598306e-05 -4.8081246e-05 -3.6125162e-05 -1.958851e-05 -380.67926 0 1614200 -380.67926 -380.67926 -4.9094226e-08 -2.9210243e-06 -1.7533245e-07 2.9490741e-06 -380.67926 0 1614300 -380.67926 -380.67926 -8.2492935e-09 -1.2847719e-08 -2.5309908e-08 1.3409746e-08 -380.67926 0 1614400 -380.67926 -380.67926 -5.5909645e-10 -3.4852545e-10 9.0484441e-10 -2.2336083e-09 -380.67926 0 1614422 -380.67926 -380.67926 4.8923655e-09 6.3365434e-09 6.4353098e-09 1.9052434e-09 -380.67926 0 Loop time of 1.64682 on 1 procs for 909 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.679026891 -380.679263233 -380.679263233 Force two-norm initial, final = 0.578971 8.15334e-12 Force max component initial, final = 0.470573 5.61713e-12 Final line search alpha, max atom move = 1 5.61713e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4739 | 1.4739 | 1.4739 | 0.0 | 89.50 Neigh | 0.025447 | 0.025447 | 0.025447 | 0.0 | 1.55 Comm | 0.03637 | 0.03637 | 0.03637 | 0.0 | 2.21 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.06 Other | | 0.11 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1614422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614422 -380.6849 -380.6849 14.987451 531.48854 -474.8454 -11.680788 -380.6849 0 1614500 -380.68509 -380.68509 0.17087534 -2.7892616 2.1731937 1.128694 -380.68509 0 1614600 -380.6851 -380.6851 1.2206035 0.32726264 3.0061582 0.32838979 -380.6851 0 1614700 -380.6851 -380.6851 0.29142579 -0.14054334 -0.4104284 1.4252491 -380.6851 0 1614800 -380.6851 -380.6851 0.097830819 -4.5706548e-05 0.29574458 -0.0022064166 -380.6851 0 1614900 -380.6851 -380.6851 0.039091357 0.098563467 0.01486888 0.0038417258 -380.6851 0 1614980 -380.6851 -380.6851 0.015841429 -0.0019186082 0.03297353 0.016469364 -380.6851 0 Loop time of 1.04022 on 1 procs for 558 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.684902491 -380.685096247 -380.685096247 Force two-norm initial, final = 0.622101 3.2369e-05 Force max component initial, final = 0.463753 2.87824e-05 Final line search alpha, max atom move = 1 2.87824e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93254 | 0.93254 | 0.93254 | 0.0 | 89.65 Neigh | 0.013823 | 0.013823 | 0.013823 | 0.0 | 1.33 Comm | 0.022897 | 0.022897 | 0.022897 | 0.0 | 2.20 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.06 Other | | 0.07021 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 1614980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614980 -380.6615 -380.6615 161.23006 675.81046 -391.04532 198.92504 -380.6615 0 1615000 -380.66177 -380.66177 -8.7084411 -25.17032 13.560061 -14.515064 -380.66177 0 1615100 -380.66179 -380.66179 0.2026494 0.7564721 0.13744761 -0.28597152 -380.66179 0 1615200 -380.6618 -380.6618 0.17542503 0.02003507 0.35524028 0.15099974 -380.6618 0 1615300 -380.6618 -380.6618 -0.046780367 -0.054083271 -0.023022533 -0.063235298 -380.6618 0 1615400 -380.6618 -380.6618 -0.0015107619 -0.0018952419 -0.0012239004 -0.0014131433 -380.6618 0 1615500 -380.6618 -380.6618 -3.4163055e-06 -1.9109692e-06 -4.7837917e-06 -3.5541556e-06 -380.6618 0 1615600 -380.6618 -380.6618 5.0505566e-08 3.6501342e-08 6.0369467e-08 5.464589e-08 -380.6618 0 1615700 -380.6618 -380.6618 2.4103322e-09 2.0002405e-09 4.6000366e-09 6.3071945e-10 -380.6618 0 1615738 -380.6618 -380.6618 4.8410218e-09 9.7334515e-09 -3.7826871e-09 8.5723011e-09 -380.6618 0 Loop time of 1.40284 on 1 procs for 758 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.661502516 -380.661795369 -380.661795369 Force two-norm initial, final = 0.703654 1.23931e-11 Force max component initial, final = 0.589688 8.49019e-12 Final line search alpha, max atom move = 1 8.49019e-12 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2433 | 1.2433 | 1.2433 | 0.0 | 88.62 Neigh | 0.032785 | 0.032785 | 0.032785 | 0.0 | 2.34 Comm | 0.03246 | 0.03246 | 0.03246 | 0.0 | 2.31 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.06 Other | | 0.09337 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 1615738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615738 -380.60864 -380.60864 251.35392 682.50073 -308.52846 380.0895 -380.60864 0 1615800 -380.60914 -380.60914 -6.5161568 -7.3961617 -4.8314353 -7.3208735 -380.60914 0 1615900 -380.60914 -380.60914 -0.7299561 -1.2372379 -0.48587788 -0.46675255 -380.60914 0 1616000 -380.60914 -380.60914 0.15531049 0.36305899 -0.32015031 0.42302278 -380.60914 0 1616100 -380.60914 -380.60914 0.0012965826 0.0029166875 -5.6515286e-05 0.0010295758 -380.60914 0 1616200 -380.60914 -380.60914 -1.14517e-05 -4.5580992e-05 -0.00010177356 0.00011299945 -380.60914 0 1616300 -380.60914 -380.60914 3.5545587e-09 8.1836768e-08 3.3077903e-07 -4.0195212e-07 -380.60914 0 1616349 -380.60914 -380.60914 -1.3264752e-08 -1.7707584e-08 -8.7613306e-09 -1.3325342e-08 -380.60914 0 Loop time of 1.11367 on 1 procs for 611 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.608643078 -380.609143455 -380.609143455 Force two-norm initial, final = 0.734971 2.44745e-11 Force max component initial, final = 0.595587 1.54488e-11 Final line search alpha, max atom move = 1 1.54488e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9864 | 0.9864 | 0.9864 | 0.0 | 88.57 Neigh | 0.028058 | 0.028058 | 0.028058 | 0.0 | 2.52 Comm | 0.025293 | 0.025293 | 0.025293 | 0.0 | 2.27 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.06 Other | | 0.07313 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1616349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616349 -380.52727 -380.52727 271.78644 549.54493 -245.65026 511.46466 -380.52727 0 1616400 -380.52802 -380.52802 -19.467507 -37.000145 -35.292222 13.889844 -380.52802 0 1616500 -380.52806 -380.52806 -2.0815709 -3.6810496 -3.0135714 0.44990848 -380.52806 0 1616600 -380.52806 -380.52806 -1.2120295 -1.0540677 -0.16852163 -2.4134991 -380.52806 0 1616700 -380.52806 -380.52806 -0.48027614 -0.50636755 -0.65275799 -0.28170289 -380.52806 0 1616800 -380.52806 -380.52806 0.057748823 0.095154017 0.058612978 0.019479474 -380.52806 0 1616900 -380.52806 -380.52806 0.0044583525 0.0081885927 0.0048150914 0.00037137333 -380.52806 0 1616926 -380.52806 -380.52806 0.0029212814 -0.0075353859 0.0061766934 0.010122537 -380.52806 0 Loop time of 1.09923 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 = -380.52726566 -380.528061597 -380.528061597 Force two-norm initial, final = 0.694091 1.25711e-05 Force max component initial, final = 0.479643 8.83496e-06 Final line search alpha, max atom move = 1 8.83496e-06 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91679 | 0.91679 | 0.91679 | 0.0 | 83.40 Neigh | 0.087206 | 0.087206 | 0.087206 | 0.0 | 7.93 Comm | 0.027043 | 0.027043 | 0.027043 | 0.0 | 2.46 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.06 Other | | 0.0674 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 120 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1616926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616926 -380.41921 -380.41921 218.96889 295.63371 -224.57291 585.84587 -380.41921 0 1617000 -380.42032 -380.42032 -15.921037 -10.566841 -62.801757 25.605485 -380.42032 0 1617100 -380.42033 -380.42033 0.34921726 0.24907644 0.025445516 0.77312981 -380.42033 0 1617200 -380.42033 -380.42033 -0.087466886 -0.26892517 0.50589397 -0.49936946 -380.42033 0 1617300 -380.42033 -380.42033 -0.0030635873 -0.0036871484 -0.0022028311 -0.0033007824 -380.42033 0 1617400 -380.42033 -380.42033 -1.2190291e-07 -2.1554107e-06 -1.1674495e-07 1.9064469e-06 -380.42033 0 1617500 -380.42033 -380.42033 -8.7695097e-08 -7.2307748e-08 -9.7252375e-08 -9.3525169e-08 -380.42033 0 1617598 -380.42033 -380.42033 -9.3595203e-09 3.6179981e-09 -9.0676902e-09 -2.2628869e-08 -380.42033 0 Loop time of 1.23081 on 1 procs for 672 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.419211402 -380.420333122 -380.420333122 Force two-norm initial, final = 0.61399 2.3005e-11 Force max component initial, final = 0.511425 1.97523e-11 Final line search alpha, max atom move = 1 1.97523e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0783 | 1.0783 | 1.0783 | 0.0 | 87.61 Neigh | 0.043336 | 0.043336 | 0.043336 | 0.0 | 3.52 Comm | 0.028268 | 0.028268 | 0.028268 | 0.0 | 2.30 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.06 Other | | 0.08005 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 1617598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617598 -380.28707 -380.28707 136.54101 -4.1420347 -209.92326 623.68834 -380.28707 0 1617600 -380.28719 -380.28719 10.45421 46.170574 43.238158 -58.0461 -380.28719 0 1617700 -380.2886 -380.2886 15.763918 15.348737 0.76420628 31.17881 -380.2886 0 1617800 -380.28861 -380.28861 -0.42606743 -0.27492508 -0.36300799 -0.64026922 -380.28861 0 1617900 -380.28861 -380.28861 -0.008664253 -0.066176642 0.029706653 0.01047723 -380.28861 0 1618000 -380.28861 -380.28861 -0.00029452946 0.0014285138 -0.0029685671 0.00065646488 -380.28861 0 1618100 -380.28861 -380.28861 1.8998039e-05 1.2820008e-05 4.7235595e-05 -3.061485e-06 -380.28861 0 1618142 -380.28861 -380.28861 -8.3112186e-05 -5.6526489e-05 -0.00010768155 -8.5128524e-05 -380.28861 0 Loop time of 0.998013 on 1 procs for 544 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.287071279 -380.288606994 -380.288606994 Force two-norm initial, final = 0.587448 1.29955e-07 Force max component initial, final = 0.544553 9.40447e-08 Final line search alpha, max atom move = 1 9.40447e-08 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87442 | 0.87442 | 0.87442 | 0.0 | 87.62 Neigh | 0.035062 | 0.035062 | 0.035062 | 0.0 | 3.51 Comm | 0.022732 | 0.022732 | 0.022732 | 0.0 | 2.28 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.06 Other | | 0.06508 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5915 ave 5915 max 5915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35954 ave 35954 max 35954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35954 Ave neighs/atom = 309.948 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 : 1618142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618142 -380.13584 -380.13584 74.552503 -257.56806 -176.7385 657.96407 -380.13584 0 1618200 -380.13807 -380.13807 -31.41421 -17.026539 -45.087367 -32.128725 -380.13807 0 1618300 -380.13814 -380.13814 -4.513513 -2.9823917 -8.7372435 -1.820904 -380.13814 0 1618400 -380.13814 -380.13814 -0.014719812 -0.5524248 -0.12325577 0.63152113 -380.13814 0 1618500 -380.13814 -380.13814 -0.13444225 -0.086330175 -0.023654544 -0.29334203 -380.13814 0 1618581 -380.13814 -380.13814 0.0015967545 0.0018138017 0.0033206756 -0.0003442137 -380.13814 0 Loop time of 0.862361 on 1 procs for 439 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.135839459 -380.138143341 -380.138143341 Force two-norm initial, final = 0.653552 5.05404e-06 Force max component initial, final = 0.574559 2.90026e-06 Final line search alpha, max atom move = 1 2.90026e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73493 | 0.73493 | 0.73493 | 0.0 | 85.22 Neigh | 0.049269 | 0.049269 | 0.049269 | 0.0 | 5.71 Comm | 0.020714 | 0.020714 | 0.020714 | 0.0 | 2.40 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.01 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.06 Other | | 0.05684 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1618581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618581 -379.97279 -379.97279 34.775512 -430.94546 -144.40198 679.67397 -379.97279 0 1618600 -379.97576 -379.97576 -100.19201 -71.378498 -112.68138 -116.51617 -379.97576 0 1618700 -379.97611 -379.97611 -4.9898119 -8.62065 -4.6120258 -1.7367598 -379.97611 0 1618800 -379.97612 -379.97612 -1.9036303 -2.604282 -3.4423457 0.3357368 -379.97612 0 1618900 -379.97612 -379.97612 -0.61680689 0.45054367 0.25581266 -2.556777 -379.97612 0 1619000 -379.97612 -379.97612 -0.51865804 0.46871849 -0.70055005 -1.3241426 -379.97612 0 1619100 -379.97612 -379.97612 -0.00039418773 -0.003381012 0.0020715911 0.00012685761 -379.97612 0 1619200 -379.97612 -379.97612 0.00027206018 0.00033390325 0.0003957392 8.6538094e-05 -379.97612 0 1619201 -379.97612 -379.97612 2.4808501e-05 -0.0019348286 0.0013558856 0.00065336846 -379.97612 0 Loop time of 1.17297 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 = -379.972790393 -379.976123807 -379.976123807 Force two-norm initial, final = 0.73638 2.14881e-06 Force max component initial, final = 0.5936 1.6907e-06 Final line search alpha, max atom move = 1 1.6907e-06 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99369 | 0.99369 | 0.99369 | 0.0 | 84.72 Neigh | 0.07717 | 0.07717 | 0.07717 | 0.0 | 6.58 Comm | 0.028257 | 0.028257 | 0.028257 | 0.0 | 2.41 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.06 Other | | 0.07305 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 Neighbor list builds = 108 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1619201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619201 -379.80692 -379.80692 46.958515 -435.79182 -98.137523 674.80489 -379.80692 0 1619300 -379.81107 -379.81107 -8.9939273 -14.937493 -3.6640738 -8.380215 -379.81107 0 1619400 -379.8111 -379.8111 0.16916345 -0.44498735 0.28257704 0.66990067 -379.8111 0 1619500 -379.8111 -379.8111 -0.10646187 -0.4136586 0.049582486 0.044690502 -379.8111 0 1619519 -379.8111 -379.8111 0.0051953823 0.010128877 0.0085291856 -0.0030719157 -379.8111 0 Loop time of 0.611657 on 1 procs for 318 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.806915639 -379.8111037 -379.8111037 Force two-norm initial, final = 0.734882 3.98687e-05 Force max component initial, final = 0.58945 8.85309e-06 Final line search alpha, max atom move = 1 8.85309e-06 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50075 | 0.50075 | 0.50075 | 0.0 | 81.87 Neigh | 0.058648 | 0.058648 | 0.058648 | 0.0 | 9.59 Comm | 0.015291 | 0.015291 | 0.015291 | 0.0 | 2.50 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.01 Modify | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.05 Other | | 0.03657 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 1619519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619519 -379.64743 -379.64743 83.662715 -345.27765 -55.078544 651.34434 -379.64743 0 1619600 -379.65198 -379.65198 -20.308069 -61.4921 0.75860206 -0.19070835 -379.65198 0 1619700 -379.65207 -379.65207 1.6789239 -5.3589437 6.5609051 3.8348102 -379.65207 0 1619800 -379.65207 -379.65207 3.9632629 2.2585476 4.2440501 5.3871911 -379.65207 0 1619900 -379.65207 -379.65207 -0.22598915 -0.247847 -0.14291551 -0.28720495 -379.65207 0 1620000 -379.65207 -379.65207 0.00029723413 0.001611471 0.00056612305 -0.0012858916 -379.65207 0 1620055 -379.65207 -379.65207 -0.00031936451 -0.00012506833 -0.00062100425 -0.00021202096 -379.65207 0 Loop time of 1.00157 on 1 procs for 536 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.647427119 -379.652073416 -379.652073416 Force two-norm initial, final = 0.678788 7.10287e-07 Force max component initial, final = 0.569097 5.42702e-07 Final line search alpha, max atom move = 1 5.42702e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83241 | 0.83241 | 0.83241 | 0.0 | 83.11 Neigh | 0.082833 | 0.082833 | 0.082833 | 0.0 | 8.27 Comm | 0.024881 | 0.024881 | 0.024881 | 0.0 | 2.48 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.05 Other | | 0.06078 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 1620055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620055 -379.50252 -379.50252 125.53635 -234.47112 -20.841671 631.92183 -379.50252 0 1620100 -379.50709 -379.50709 30.054265 74.723579 22.830404 -7.3911869 -379.50709 0 1620200 -379.50727 -379.50727 -2.2303544 -1.484826 -2.6637198 -2.5425175 -379.50727 0 1620300 -379.50727 -379.50727 -2.6284092 -1.6511095 -3.9846771 -2.2494409 -379.50727 0 1620400 -379.50727 -379.50727 -0.26819623 -0.20279148 0.0054022204 -0.60719944 -379.50727 0 1620500 -379.50727 -379.50727 0.14521399 0.11379779 0.15081619 0.17102799 -379.50727 0 1620600 -379.50727 -379.50727 -0.00043075624 0.0013107255 0.010020452 -0.012623446 -379.50727 0 1620700 -379.50727 -379.50727 0.0024892856 0.0017602351 0.0026368964 0.0030707252 -379.50727 0 1620800 -379.50727 -379.50727 9.1604307e-06 9.1120547e-06 9.260075e-06 9.1091623e-06 -379.50727 0 1620862 -379.50727 -379.50727 -8.9343123e-08 2.8876578e-07 8.8833113e-08 -6.4562826e-07 -379.50727 0 Loop time of 1.49859 on 1 procs for 807 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.502518757 -379.507273451 -379.507273451 Force two-norm initial, final = 0.623479 6.61319e-10 Force max component initial, final = 0.55231 5.64231e-10 Final line search alpha, max atom move = 1 5.64231e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3062 | 1.3062 | 1.3062 | 0.0 | 87.16 Neigh | 0.058946 | 0.058946 | 0.058946 | 0.0 | 3.93 Comm | 0.034904 | 0.034904 | 0.034904 | 0.0 | 2.33 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.06 Other | | 0.09755 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 1620862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620862 -379.3791 -379.3791 156.51476 -149.95766 -8.8103627 628.31231 -379.3791 0 1620900 -379.38335 -379.38335 -42.729427 -92.909711 -61.365784 26.087215 -379.38335 0 1621000 -379.38367 -379.38367 -15.840277 -19.309344 6.0284129 -34.2399 -379.38367 0 1621100 -379.38369 -379.38369 5.3104553 7.7838069 6.729879 1.4176801 -379.38369 0 1621200 -379.38369 -379.38369 -1.7179956 -4.8061857 -3.3103279 2.9625269 -379.38369 0 1621300 -379.38369 -379.38369 0.032643579 0.56018429 -0.43186899 -0.030384569 -379.38369 0 1621400 -379.38369 -379.38369 0.28304772 -0.028467811 0.35270428 0.52490669 -379.38369 0 1621500 -379.38369 -379.38369 1.6194255 1.1462242 2.736011 0.97604124 -379.38369 0 1621600 -379.38369 -379.38369 -0.011039582 -0.088541042 0.13373054 -0.078308243 -379.38369 0 1621700 -379.38369 -379.38369 -0.03240971 -0.045393582 0.17188986 -0.2237254 -379.38369 0 1621800 -379.38369 -379.38369 -0.072721263 -0.043088706 0.17433524 -0.34941032 -379.38369 0 1621900 -379.38369 -379.38369 0.00071314853 0.0082222767 -0.073534257 0.067451426 -379.38369 0 1622000 -379.38369 -379.38369 -0.011364629 -0.011112397 -0.0030020516 -0.019979437 -379.38369 0 1622100 -379.38369 -379.38369 -3.6649327e-05 0.00013309675 -9.0928689e-05 -0.00015211604 -379.38369 0 1622124 -379.38369 -379.38369 0.00026579223 0.00028549656 0.00026662945 0.00024525068 -379.38369 0 Loop time of 2.37951 on 1 procs for 1262 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.379104773 -379.383690272 -379.383690272 Force two-norm initial, final = 0.594567 5.0869e-07 Force max component initial, final = 0.549385 2.49793e-07 Final line search alpha, max atom move = 1 2.49793e-07 Iterations, force evaluations = 1262 2524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0122 | 2.0122 | 2.0122 | 0.0 | 84.56 Neigh | 0.15719 | 0.15719 | 0.15719 | 0.0 | 6.61 Comm | 0.057749 | 0.057749 | 0.057749 | 0.0 | 2.43 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.01 Modify | 0.0012591 | 0.0012591 | 0.0012591 | 0.0 | 0.05 Other | | 0.1508 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 213 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622124 -379.28216 -379.28216 151.227 -142.19075 -24.972614 620.84437 -379.28216 0 1622200 -379.28604 -379.28604 -3.9427456 -1.3844132 -2.2217532 -8.2220703 -379.28604 0 1622300 -379.28607 -379.28607 0.71612998 -0.47104283 1.051725 1.5677078 -379.28607 0 1622400 -379.28607 -379.28607 1.5499289 3.6329447 1.5806362 -0.56379413 -379.28607 0 1622500 -379.28607 -379.28607 -1.0785159 -1.3666197 -2.5386038 0.6696758 -379.28607 0 1622600 -379.28607 -379.28607 -1.249736 -1.1129623 -1.1924465 -1.4437993 -379.28607 0 1622700 -379.28607 -379.28607 0.16396761 0.46958289 -0.4973236 0.51964354 -379.28607 0 1622800 -379.28607 -379.28607 0.071876456 0.59496321 -0.86001805 0.48068421 -379.28607 0 1622900 -379.28607 -379.28607 -0.023978151 -0.029316389 -0.021183598 -0.021434465 -379.28607 0 1623000 -379.28607 -379.28607 -0.00027662734 -0.0018461817 0.0032025801 -0.0021862805 -379.28607 0 1623100 -379.28607 -379.28607 -0.00029573182 -0.00059332162 -0.00085008739 0.00055621356 -379.28607 0 1623200 -379.28607 -379.28607 2.3868784e-08 8.0949893e-07 -3.4368045e-07 -3.9421213e-07 -379.28607 0 1623300 -379.28607 -379.28607 -2.633771e-08 8.4283342e-08 -1.1121189e-07 -5.2084585e-08 -379.28607 0 1623337 -379.28607 -379.28607 2.5472239e-09 4.3617362e-09 1.3677262e-09 1.9122093e-09 -379.28607 0 Loop time of 2.17498 on 1 procs for 1213 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.282156813 -379.286071996 -379.286071996 Force two-norm initial, final = 0.578584 5.76666e-12 Force max component initial, final = 0.543121 3.81807e-12 Final line search alpha, max atom move = 1 3.81807e-12 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9355 | 1.9355 | 1.9355 | 0.0 | 88.99 Neigh | 0.044502 | 0.044502 | 0.044502 | 0.0 | 2.05 Comm | 0.048851 | 0.048851 | 0.048851 | 0.0 | 2.25 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.01 Modify | 0.0012543 | 0.0012543 | 0.0012543 | 0.0 | 0.06 Other | | 0.1446 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35843 ave 35843 max 35843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35843 Ave neighs/atom = 308.991 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 : 1623337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623337 -379.21191 -379.21191 52.911919 -307.28775 -72.311712 538.33522 -379.21191 0 1623400 -379.21402 -379.21402 26.520921 25.158264 9.9109883 44.493511 -379.21402 0 1623500 -379.21419 -379.21419 -5.0981369 -12.08135 -12.485783 9.272722 -379.21419 0 1623600 -379.21422 -379.21422 1.6348009 2.2000833 1.6343135 1.0700059 -379.21422 0 1623700 -379.21422 -379.21422 0.94541539 1.6296996 0.39888957 0.80765698 -379.21422 0 1623800 -379.21422 -379.21422 -0.034379941 -0.045316349 -0.028284846 -0.029538627 -379.21422 0 1623900 -379.21422 -379.21422 -0.0079383415 -0.019543548 0.010907541 -0.015179017 -379.21422 0 1624000 -379.21422 -379.21422 -0.000583682 -0.00024658435 -0.00043333818 -0.0010711235 -379.21422 0 1624020 -379.21422 -379.21422 -0.00041591713 -0.00043349165 -0.00070574453 -0.00010851522 -379.21422 0 Loop time of 1.33437 on 1 procs for 683 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.211905959 -379.214217199 -379.214217199 Force two-norm initial, final = 0.556219 1.31739e-06 Force max component initial, final = 0.471174 6.17886e-07 Final line search alpha, max atom move = 1 6.17886e-07 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0952 | 1.0952 | 1.0952 | 0.0 | 82.08 Neigh | 0.12119 | 0.12119 | 0.12119 | 0.0 | 9.08 Comm | 0.034322 | 0.034322 | 0.034322 | 0.0 | 2.57 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.05 Other | | 0.08283 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35798 ave 35798 max 35798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35798 Ave neighs/atom = 308.603 Neighbor list builds = 164 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624020 -379.16257 -379.16257 -76.8524 -500.81048 -112.02964 382.28292 -379.16257 0 1624100 -379.16344 -379.16344 -26.459315 -40.670787 -7.9505316 -30.756626 -379.16344 0 1624200 -379.16345 -379.16345 -1.8259784 -5.6175599 -1.856662 1.9962868 -379.16345 0 1624300 -379.16345 -379.16345 -0.10827878 0.58637046 1.7886943 -2.6999011 -379.16345 0 1624400 -379.16345 -379.16345 -0.25434586 -1.0928599 0.059159584 0.27066277 -379.16345 0 1624500 -379.16345 -379.16345 -0.034587622 -0.025955765 -0.017835376 -0.059971724 -379.16345 0 1624600 -379.16345 -379.16345 -0.010665309 0.00032027566 -0.0037722055 -0.028543997 -379.16345 0 1624700 -379.16345 -379.16345 0.023403749 0.018298899 0.017367048 0.0345453 -379.16345 0 1624800 -379.16345 -379.16345 4.6129159e-05 5.3313492e-05 5.9733859e-05 2.5340128e-05 -379.16345 0 1624900 -379.16345 -379.16345 -4.0098289e-08 -5.5813833e-08 -1.2071829e-08 -5.2409204e-08 -379.16345 0 1624922 -379.16345 -379.16345 -7.4761291e-09 4.4852774e-07 -7.037455e-07 2.3278937e-07 -379.16345 0 Loop time of 1.59342 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 = -379.162570935 -379.16345473 -379.16345473 Force two-norm initial, final = 0.5628 7.66692e-10 Force max component initial, final = 0.438474 6.16204e-10 Final line search alpha, max atom move = 1 6.16204e-10 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4056 | 1.4056 | 1.4056 | 0.0 | 88.21 Neigh | 0.044732 | 0.044732 | 0.044732 | 0.0 | 2.81 Comm | 0.036552 | 0.036552 | 0.036552 | 0.0 | 2.29 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 0.06 Other | | 0.1054 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 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 : 1624922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624922 -379.13219 -379.13219 -81.82643 -395.42216 -96.869812 246.81269 -379.13219 0 1625000 -379.1325 -379.1325 -6.9955258 -1.3215807 -26.435459 6.7704624 -379.1325 0 1625100 -379.1325 -379.1325 0.92267881 2.5447168 3.3091489 -3.0858293 -379.1325 0 1625200 -379.13251 -379.13251 0.79164694 2.5086051 0.14669086 -0.2803551 -379.13251 0 1625300 -379.13251 -379.13251 0.97590832 -0.40845406 2.9213142 0.41486479 -379.13251 0 1625400 -379.13251 -379.13251 0.38714298 -0.12571823 0.52047226 0.76667491 -379.13251 0 1625500 -379.13251 -379.13251 0.055365032 0.073749997 0.11977602 -0.027430918 -379.13251 0 1625600 -379.13251 -379.13251 0.042853778 0.079776193 0.019269337 0.029515804 -379.13251 0 1625700 -379.13251 -379.13251 4.4218392e-05 0.00017249779 -0.00013219351 9.2350901e-05 -379.13251 0 1625800 -379.13251 -379.13251 2.1682894e-05 1.3067454e-05 6.4127639e-06 4.5568464e-05 -379.13251 0 1625833 -379.13251 -379.13251 -2.5287281e-08 -6.9724325e-07 1.4064555e-07 4.8073586e-07 -379.13251 0 Loop time of 1.63227 on 1 procs for 911 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.132188577 -379.132505863 -379.132505863 Force two-norm initial, final = 0.417785 1.49344e-09 Force max component initial, final = 0.346242 6.1068e-10 Final line search alpha, max atom move = 1 6.1068e-10 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4485 | 1.4485 | 1.4485 | 0.0 | 88.74 Neigh | 0.035875 | 0.035875 | 0.035875 | 0.0 | 2.20 Comm | 0.037349 | 0.037349 | 0.037349 | 0.0 | 2.29 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.06 Other | | 0.1093 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 1625833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625833 -379.1229 -379.1229 -20.167981 -115.96942 -43.97986 99.445332 -379.1229 0 1625900 -379.12296 -379.12296 4.0548113 5.2142209 10.03427 -3.0840567 -379.12296 0 1626000 -379.12297 -379.12297 -0.19796994 4.0911096 -1.9232229 -2.7617965 -379.12297 0 1626100 -379.12297 -379.12297 0.22296838 -0.57907264 -0.66791263 1.9158904 -379.12297 0 1626200 -379.12297 -379.12297 -0.013525774 -0.088432374 0.0050032775 0.042851773 -379.12297 0 1626300 -379.12297 -379.12297 -0.0030116652 -0.0039809431 -0.0034061987 -0.0016478537 -379.12297 0 1626392 -379.12297 -379.12297 -0.00053358982 -0.00075575391 -0.00051982342 -0.00032519212 -379.12297 0 Loop time of 1.0077 on 1 procs for 559 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.122897435 -379.122969076 -379.122969076 Force two-norm initial, final = 0.139837 9.07093e-07 Force max component initial, final = 0.101549 6.61835e-07 Final line search alpha, max atom move = 1 6.61835e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88174 | 0.88174 | 0.88174 | 0.0 | 87.50 Neigh | 0.035529 | 0.035529 | 0.035529 | 0.0 | 3.53 Comm | 0.023444 | 0.023444 | 0.023444 | 0.0 | 2.33 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.06 Other | | 0.06631 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5946 ave 5946 max 5946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 1626392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626392 -379.13559 -379.13559 48.623188 202.46385 21.800754 -78.39504 -379.13559 0 1626400 -379.13563 -379.13563 -4.2364742 6.2647967 -12.357378 -6.6168408 -379.13563 0 1626500 -379.13566 -379.13566 1.3774166 3.0739052 7.1047401 -6.0463956 -379.13566 0 1626600 -379.13567 -379.13567 1.0471714 0.55317078 -0.013270712 2.6016141 -379.13567 0 1626700 -379.13567 -379.13567 -0.26426036 -0.74104649 -0.65884279 0.6071082 -379.13567 0 1626800 -379.13567 -379.13567 0.041813956 0.17698577 0.015401348 -0.066945249 -379.13567 0 1626900 -379.13567 -379.13567 0.021252478 0.0062256256 0.022121532 0.035410276 -379.13567 0 1627000 -379.13567 -379.13567 0.0017243144 0.0031278616 -0.00075629279 0.0028013743 -379.13567 0 1627100 -379.13567 -379.13567 0.00012798673 -0.00081097304 -0.00024671281 0.001441646 -379.13567 0 1627200 -379.13567 -379.13567 6.1752545e-05 5.5053009e-05 5.3575929e-05 7.6628698e-05 -379.13567 0 1627300 -379.13567 -379.13567 -1.9851788e-08 -2.7611223e-08 1.3494154e-08 -4.5438295e-08 -379.13567 0 1627397 -379.13567 -379.13567 -5.2932703e-09 -2.0842079e-08 -1.0253879e-08 1.5216146e-08 -379.13567 0 Loop time of 1.82631 on 1 procs for 1005 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.135592806 -379.135667933 -379.135667933 Force two-norm initial, final = 0.191543 3.48418e-11 Force max component initial, final = 0.177292 1.82489e-11 Final line search alpha, max atom move = 1 1.82489e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6052 | 1.6052 | 1.6052 | 0.0 | 87.89 Neigh | 0.053945 | 0.053945 | 0.053945 | 0.0 | 2.95 Comm | 0.042567 | 0.042567 | 0.042567 | 0.0 | 2.33 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.01 Modify | 0.0010631 | 0.0010631 | 0.0010631 | 0.0 | 0.06 Other | | 0.1233 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 Neighbor list builds = 72 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1627397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627397 -379.16944 -379.16944 79.147928 446.16788 74.397145 -283.12124 -379.16944 0 1627400 -379.16952 -379.16952 10.180844 16.285429 24.386852 -10.129749 -379.16952 0 1627500 -379.16985 -379.16985 -1.3045653 2.8748736 2.3446394 -9.1332089 -379.16985 0 1627600 -379.16987 -379.16987 0.16051028 0.4182468 -0.99496602 1.0582501 -379.16987 0 1627700 -379.16987 -379.16987 -1.365413 -0.96767915 -1.3309773 -1.7975826 -379.16987 0 1627800 -379.16987 -379.16987 -0.02135351 -0.02846743 0.26325306 -0.29884617 -379.16987 0 1627900 -379.16987 -379.16987 -0.043381662 -0.090659992 -0.38386487 0.34437987 -379.16987 0 1628000 -379.16987 -379.16987 0.011065417 0.022302561 0.012858882 -0.0019651925 -379.16987 0 1628100 -379.16987 -379.16987 -0.0024158072 0.0047884236 0.00017760016 -0.012213445 -379.16987 0 1628200 -379.16987 -379.16987 -0.0001529806 0.00016174621 -0.00050401291 -0.00011667508 -379.16987 0 1628300 -379.16987 -379.16987 2.8957819e-07 4.4872833e-07 1.3879107e-07 2.8121518e-07 -379.16987 0 1628316 -379.16987 -379.16987 2.3886077e-07 2.228609e-07 3.1243861e-07 1.812828e-07 -379.16987 0 Loop time of 1.70809 on 1 procs for 919 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.169442101 -379.169866176 -379.169866176 Force two-norm initial, final = 0.468436 3.8516e-10 Force max component initial, final = 0.390701 2.73595e-10 Final line search alpha, max atom move = 1 2.73595e-10 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5008 | 1.5008 | 1.5008 | 0.0 | 87.86 Neigh | 0.050777 | 0.050777 | 0.050777 | 0.0 | 2.97 Comm | 0.039654 | 0.039654 | 0.039654 | 0.0 | 2.32 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.06 Other | | 0.1156 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1628316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628316 -379.22355 -379.22355 17.823484 482.55664 90.278026 -519.36421 -379.22355 0 1628400 -379.225 -379.225 -5.4404074 -7.031094 -18.431192 9.141064 -379.225 0 1628500 -379.22502 -379.22502 0.62408024 0.58869162 1.0275427 0.25600637 -379.22502 0 1628600 -379.22502 -379.22502 0.64316476 0.74318616 0.22644274 0.95986539 -379.22502 0 1628700 -379.22502 -379.22502 0.22293649 0.23320876 0.30278784 0.13281287 -379.22502 0 1628800 -379.22502 -379.22502 0.088555427 0.25328342 -0.045179675 0.057562532 -379.22502 0 1628900 -379.22502 -379.22502 0.028061247 0.016498537 0.05823331 0.009451895 -379.22502 0 1629000 -379.22502 -379.22502 0.0024717484 0.0038490567 0.0045479191 -0.00098173076 -379.22502 0 1629100 -379.22502 -379.22502 1.9330042e-05 -4.2131942e-05 -0.0001324004 0.00023252246 -379.22502 0 1629124 -379.22502 -379.22502 6.6056472e-07 -6.356863e-06 3.5306745e-06 4.8078827e-06 -379.22502 0 Loop time of 1.46905 on 1 procs for 808 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.22355239 -379.225021704 -379.225021704 Force two-norm initial, final = 0.629451 1.37651e-08 Force max component initial, final = 0.45478 5.56366e-09 Final line search alpha, max atom move = 1 5.56366e-09 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2708 | 1.2708 | 1.2708 | 0.0 | 86.51 Neigh | 0.065394 | 0.065394 | 0.065394 | 0.0 | 4.45 Comm | 0.034959 | 0.034959 | 0.034959 | 0.0 | 2.38 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.06 Other | | 0.09682 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 Neighbor list builds = 90 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629124 -379.30147 -379.30147 -172.27893 225.13942 57.040733 -799.01693 -379.30147 0 1629200 -379.30529 -379.30529 -26.308428 -44.371728 -26.110825 -8.4427299 -379.30529 0 1629300 -379.30539 -379.30539 4.5172343 14.374423 6.0245728 -6.8472932 -379.30539 0 1629400 -379.30543 -379.30543 -16.861648 -18.911907 -20.895349 -10.777687 -379.30543 0 1629500 -379.30545 -379.30545 0.28015813 -5.3483735 1.5749218 4.6139261 -379.30545 0 1629600 -379.30545 -379.30545 0.61779293 2.6295903 0.95649572 -1.7327072 -379.30545 0 1629700 -379.30545 -379.30545 -0.70254916 -0.42811213 0.39978479 -2.0793202 -379.30545 0 1629800 -379.30545 -379.30545 -0.089128256 -0.055472572 -0.19498506 -0.01692714 -379.30545 0 1629900 -379.30545 -379.30545 0.00094801909 0.00079896248 0.0012532664 0.0007918284 -379.30545 0 1630000 -379.30545 -379.30545 0.00016024868 0.00019306154 8.1703733e-05 0.00020598078 -379.30545 0 1630100 -379.30545 -379.30545 7.6214548e-07 8.7664751e-07 1.0691089e-06 3.4068001e-07 -379.30545 0 1630120 -379.30545 -379.30545 1.3396679e-08 -3.8223545e-09 5.7511014e-08 -1.3498623e-08 -379.30545 0 Loop time of 1.91376 on 1 procs for 996 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.301468923 -379.305447831 -379.305447831 Force two-norm initial, final = 0.739431 2.26877e-10 Force max component initial, final = 0.699524 5.80044e-11 Final line search alpha, max atom move = 1 5.80044e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5609 | 1.5609 | 1.5609 | 0.0 | 81.56 Neigh | 0.18263 | 0.18263 | 0.18263 | 0.0 | 9.54 Comm | 0.049648 | 0.049648 | 0.049648 | 0.0 | 2.59 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.06 Other | | 0.1193 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 Neighbor list builds = 254 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1630120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630120 -379.41181 -379.41181 -313.02571 25.082968 15.315394 -979.47549 -379.41181 0 1630200 -379.41775 -379.41775 28.449315 49.451889 -37.054503 72.95056 -379.41775 0 1630300 -379.41787 -379.41787 -3.5260725 -15.472417 13.542264 -8.6480637 -379.41787 0 1630400 -379.41793 -379.41793 -1.7381226 -2.5837512 -1.9659163 -0.66470024 -379.41793 0 1630500 -379.41793 -379.41793 -0.030089451 0.14013744 -0.2482359 0.01783011 -379.41793 0 1630600 -379.41793 -379.41793 0.0042880221 0.0081431818 0.0023116233 0.0024092612 -379.41793 0 1630696 -379.41793 -379.41793 0.00018973282 7.2881654e-05 0.00067933264 -0.00018301583 -379.41793 0 Loop time of 1.09732 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 = -379.41181071 -379.417934321 -379.417934321 Force two-norm initial, final = 0.876379 7.62381e-07 Force max component initial, final = 0.857102 5.94085e-07 Final line search alpha, max atom move = 1 5.94085e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88626 | 0.88626 | 0.88626 | 0.0 | 80.77 Neigh | 0.11439 | 0.11439 | 0.11439 | 0.0 | 10.42 Comm | 0.028661 | 0.028661 | 0.028661 | 0.0 | 2.61 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.05 Other | | 0.06731 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 166 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1630696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630696 -379.55508 -379.55508 -309.85205 48.373276 7.1400791 -985.06952 -379.55508 0 1630700 -379.55702 -379.55702 -1363.5704 -1929.32 -1510.8767 -650.51466 -379.55702 0 1630800 -379.56115 -379.56115 -3.8800314 -15.278504 7.2754893 -3.6370791 -379.56115 0 1630900 -379.56117 -379.56117 -1.5058731 -0.95508998 -2.0697913 -1.492738 -379.56117 0 1631000 -379.56117 -379.56117 -1.9128312 -2.2832955 -1.4722942 -1.9829039 -379.56117 0 1631100 -379.56117 -379.56117 -0.8251714 1.2625946 1.3932134 -5.1313222 -379.56117 0 1631200 -379.56117 -379.56117 0.25014543 0.18260253 0.37646235 0.19137141 -379.56117 0 1631300 -379.56117 -379.56117 -0.10816441 -0.034034301 0.014937329 -0.30539624 -379.56117 0 1631400 -379.56117 -379.56117 -0.4199335 -0.014852052 -1.1452713 -0.099677159 -379.56117 0 1631500 -379.56117 -379.56117 0.01083066 0.01415325 0.011203388 0.0071353406 -379.56117 0 1631600 -379.56117 -379.56117 -1.2489242e-05 -0.00033747905 -0.00092319078 0.0012232021 -379.56117 0 1631700 -379.56117 -379.56117 -0.00020469547 -0.00027808492 -0.00017015215 -0.00016584934 -379.56117 0 1631781 -379.56117 -379.56117 5.8282753e-05 6.2272877e-05 5.437904e-05 5.8196342e-05 -379.56117 0 Loop time of 1.92931 on 1 procs for 1085 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.555080122 -379.561168523 -379.561168523 Force two-norm initial, final = 0.887957 8.94424e-08 Force max component initial, final = 0.861484 5.44286e-08 Final line search alpha, max atom move = 1 5.44286e-08 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7094 | 1.7094 | 1.7094 | 0.0 | 88.60 Neigh | 0.043803 | 0.043803 | 0.043803 | 0.0 | 2.27 Comm | 0.044292 | 0.044292 | 0.044292 | 0.0 | 2.30 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.001142 | 0.001142 | 0.001142 | 0.0 | 0.06 Other | | 0.1304 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1631781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631781 -379.72142 -379.72142 -231.72113 182.7448 23.311357 -901.21953 -379.72142 0 1631800 -379.72604 -379.72604 29.760252 91.471054 3.8609098 -6.0512067 -379.72604 0 1631900 -379.72662 -379.72662 6.3082091 7.9506372 -3.251501 14.225491 -379.72662 0 1632000 -379.72663 -379.72663 -1.6890991 -7.9271838 -3.2728134 6.1327 -379.72663 0 1632100 -379.72663 -379.72663 1.9396643 2.3029037 4.3575949 -0.84150574 -379.72663 0 1632200 -379.72663 -379.72663 -0.083392089 -0.059575225 -0.11267072 -0.077930316 -379.72663 0 1632300 -379.72663 -379.72663 -0.011668614 -0.018061615 0.00072229824 -0.017666525 -379.72663 0 1632400 -379.72663 -379.72663 -0.020534874 -0.015301458 -0.04265323 -0.003649935 -379.72663 0 1632500 -379.72663 -379.72663 -0.00092707674 -0.0028301354 0.0016839225 -0.0016350173 -379.72663 0 1632600 -379.72663 -379.72663 8.7126763e-05 8.3566355e-05 7.6520994e-05 0.00010129294 -379.72663 0 1632700 -379.72663 -379.72663 4.8295526e-09 -5.8927116e-08 8.056179e-08 -7.1460169e-09 -379.72663 0 1632716 -379.72663 -379.72663 5.6482637e-09 3.2607081e-08 -1.0205454e-08 -5.4568354e-09 -379.72663 0 Loop time of 1.68851 on 1 procs for 935 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.721423327 -379.726627379 -379.726627379 Force two-norm initial, final = 0.83402 3.34525e-11 Force max component initial, final = 0.787776 2.84881e-11 Final line search alpha, max atom move = 1 2.84881e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4795 | 1.4795 | 1.4795 | 0.0 | 87.62 Neigh | 0.053784 | 0.053784 | 0.053784 | 0.0 | 3.19 Comm | 0.039958 | 0.039958 | 0.039958 | 0.0 | 2.37 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.02 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.06 Other | | 0.114 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 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 : 1632716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632716 -379.89868 -379.89868 -141.62572 337.42263 51.945871 -814.24567 -379.89868 0 1632800 -379.90301 -379.90301 1.5088907 -5.1684326 1.7558067 7.9392981 -379.90301 0 1632900 -379.90303 -379.90303 -2.8240388 1.7673491 0.94115377 -11.180619 -379.90303 0 1633000 -379.90304 -379.90304 3.4934734 1.5934569 -0.31345954 9.2004227 -379.90304 0 1633100 -379.90304 -379.90304 0.24123919 0.15995871 -0.54794212 1.111701 -379.90304 0 1633200 -379.90304 -379.90304 0.042969045 0.039552202 0.045747552 0.043607381 -379.90304 0 1633300 -379.90304 -379.90304 -0.0010364223 -0.0011111547 -0.00018898628 -0.0018091257 -379.90304 0 1633400 -379.90304 -379.90304 -5.5063732e-05 -0.00021557695 -0.00020860321 0.00025898896 -379.90304 0 1633500 -379.90304 -379.90304 -1.3408364e-07 -1.2434608e-07 -1.3399412e-07 -1.4391073e-07 -379.90304 0 1633579 -379.90304 -379.90304 2.1925916e-10 1.7395053e-09 9.1869503e-11 -1.1735973e-09 -379.90304 0 Loop time of 1.56892 on 1 procs for 863 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.898683922 -379.903037909 -379.903037909 Force two-norm initial, final = 0.80201 2.62195e-12 Force max component initial, final = 0.711527 1.51934e-12 Final line search alpha, max atom move = 1 1.51934e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3579 | 1.3579 | 1.3579 | 0.0 | 86.55 Neigh | 0.066651 | 0.066651 | 0.066651 | 0.0 | 4.25 Comm | 0.037591 | 0.037591 | 0.037591 | 0.0 | 2.40 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.06 Other | | 0.1056 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 1633579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633579 -380.07528 -380.07528 -90.144611 439.51364 80.803325 -790.7508 -380.07528 0 1633600 -380.07882 -380.07882 -83.023817 -6.9143929 -150.27781 -91.879248 -380.07882 0 1633700 -380.07907 -380.07907 3.47481 9.7592313 -0.11880495 0.78400371 -380.07907 0 1633800 -380.07908 -380.07908 0.72694778 1.8705722 -2.9362531 3.2465243 -380.07908 0 1633900 -380.07908 -380.07908 -0.5247189 -0.93588032 -1.1553105 0.51703408 -380.07908 0 1634000 -380.07908 -380.07908 -0.0083146767 -0.0122165 -0.0103042 -0.0024233303 -380.07908 0 1634100 -380.07908 -380.07908 -0.00012166643 -0.00022201394 -9.6305079e-05 -4.6680254e-05 -380.07908 0 1634200 -380.07908 -380.07908 6.6404378e-07 -1.0453715e-05 1.2226383e-05 2.1946324e-07 -380.07908 0 1634300 -380.07908 -380.07908 -2.5667721e-08 -8.8887192e-10 -5.1296152e-08 -2.4818138e-08 -380.07908 0 1634345 -380.07908 -380.07908 -6.4996983e-09 -7.4804881e-09 -6.8534424e-09 -5.1651644e-09 -380.07908 0 Loop time of 1.35916 on 1 procs for 766 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.075275159 -380.079081837 -380.079081837 Force two-norm initial, final = 0.8205 1.32903e-11 Force max component initial, final = 0.690873 6.53255e-12 Final line search alpha, max atom move = 1 6.53255e-12 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.187 | 1.187 | 1.187 | 0.0 | 87.34 Neigh | 0.047945 | 0.047945 | 0.047945 | 0.0 | 3.53 Comm | 0.032022 | 0.032022 | 0.032022 | 0.0 | 2.36 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.01 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.06 Other | | 0.09116 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 1634345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634345 -380.24191 -380.24191 -116.94404 406.22659 102.62607 -859.68478 -380.24191 0 1634400 -380.24534 -380.24534 30.127647 52.378013 38.44059 -0.43566133 -380.24534 0 1634500 -380.24542 -380.24542 4.0199664 7.4661956 7.0427734 -2.4490699 -380.24542 0 1634600 -380.24544 -380.24544 1.1878737 1.2345433 0.24125672 2.0878212 -380.24544 0 1634700 -380.24544 -380.24544 0.22213556 0.57243113 -0.30951874 0.40349428 -380.24544 0 1634800 -380.24544 -380.24544 0.00070040976 -0.0013698299 -0.0034216157 0.0068926748 -380.24544 0 1634900 -380.24544 -380.24544 1.6210236e-05 -0.00059457314 0.00065311953 -9.9156821e-06 -380.24544 0 1635000 -380.24544 -380.24544 1.2630745e-06 1.6268287e-05 1.2522101e-05 -2.5001165e-05 -380.24544 0 1635065 -380.24544 -380.24544 8.4749856e-08 1.8451426e-07 -5.478829e-09 7.5214135e-08 -380.24544 0 Loop time of 1.40201 on 1 procs for 720 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.24190505 -380.245435824 -380.245435824 Force two-norm initial, final = 0.857809 2.13742e-10 Force max component initial, final = 0.75102 1.61116e-10 Final line search alpha, max atom move = 1 1.61116e-10 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1359 | 1.1359 | 1.1359 | 0.0 | 81.02 Neigh | 0.13995 | 0.13995 | 0.13995 | 0.0 | 9.98 Comm | 0.036935 | 0.036935 | 0.036935 | 0.0 | 2.63 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.06 Other | | 0.08826 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 Neighbor list builds = 199 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1635065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635065 -380.39194 -380.39194 -191.54264 204.35469 114.27835 -893.26096 -380.39194 0 1635100 -380.39463 -380.39463 2.0083644 -47.496953 -27.878579 81.400626 -380.39463 0 1635200 -380.39483 -380.39483 2.2150193 2.0506861 2.9101686 1.6842031 -380.39483 0 1635300 -380.39483 -380.39483 -0.7502332 -0.34778514 -0.66698695 -1.2359275 -380.39483 0 1635400 -380.39483 -380.39483 -0.016143023 -0.0069186524 -0.026469008 -0.015041409 -380.39483 0 1635500 -380.39483 -380.39483 0.00025863547 0.0006993254 -6.8653066e-05 0.00014523408 -380.39483 0 1635600 -380.39483 -380.39483 7.3039078e-08 2.0954214e-07 -5.4500058e-07 5.5457567e-07 -380.39483 0 1635700 -380.39483 -380.39483 4.4065148e-08 3.3991473e-08 7.8748069e-08 1.9455901e-08 -380.39483 0 1635788 -380.39483 -380.39483 -3.2888723e-09 1.2089566e-08 -1.0252657e-08 -1.1703526e-08 -380.39483 0 Loop time of 1.29292 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 = -380.391940474 -380.394834574 -380.394834574 Force two-norm initial, final = 0.824446 1.74656e-11 Force max component initial, final = 0.780272 1.05563e-11 Final line search alpha, max atom move = 1 1.05563e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.113 | 1.113 | 1.113 | 0.0 | 86.08 Neigh | 0.062422 | 0.062422 | 0.062422 | 0.0 | 4.83 Comm | 0.031328 | 0.031328 | 0.031328 | 0.0 | 2.42 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.06 Other | | 0.08524 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36018 ave 36018 max 36018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36018 Ave neighs/atom = 310.5 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1635788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635788 -380.51883 -380.51883 -240.82146 -49.936473 136.2239 -808.75181 -380.51883 0 1635800 -380.5204 -380.5204 88.020756 69.906509 -12.283641 206.4394 -380.5204 0 1635900 -380.52082 -380.52082 -1.9700082 0.98980466 -3.3846855 -3.5151437 -380.52082 0 1636000 -380.52082 -380.52082 1.2461728 -0.48242176 2.5084827 1.7124574 -380.52082 0 1636100 -380.52082 -380.52082 0.50036024 0.98549912 -0.1955981 0.71117968 -380.52082 0 1636200 -380.52082 -380.52082 -0.21094478 -0.13755663 -0.21063354 -0.28464416 -380.52082 0 1636300 -380.52082 -380.52082 0.0023001615 0.0003787312 0.0030079245 0.0035138289 -380.52082 0 1636400 -380.52082 -380.52082 -0.00053701268 -0.0008848053 -0.00051193536 -0.00021429738 -380.52082 0 1636500 -380.52082 -380.52082 9.7440394e-09 -6.8266743e-07 7.3599398e-07 -2.4094433e-08 -380.52082 0 1636600 -380.52082 -380.52082 -2.0400128e-08 -5.2049149e-08 -5.7589607e-09 -3.3922732e-09 -380.52082 0 1636682 -380.52082 -380.52082 -1.950038e-09 -8.5033543e-09 -5.0365541e-09 7.6897944e-09 -380.52082 0 Loop time of 1.55168 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 = -380.518827386 -380.520818404 -380.520818404 Force two-norm initial, final = 0.730546 1.25417e-11 Force max component initial, final = 0.706358 7.42498e-12 Final line search alpha, max atom move = 1 7.42498e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3703 | 1.3703 | 1.3703 | 0.0 | 88.31 Neigh | 0.039247 | 0.039247 | 0.039247 | 0.0 | 2.53 Comm | 0.036468 | 0.036468 | 0.036468 | 0.0 | 2.35 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.06 Other | | 0.1045 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36018 ave 36018 max 36018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36018 Ave neighs/atom = 310.5 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 : 1636682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636682 -380.61781 -380.61781 -294.83222 -337.71536 138.81798 -685.59928 -380.61781 0 1636700 -380.61878 -380.61878 -21.440651 45.987241 -51.904577 -58.404616 -380.61878 0 1636800 -380.61914 -380.61914 7.2022287 19.302737 11.012874 -8.7089246 -380.61914 0 1636900 -380.61916 -380.61916 -0.86085844 1.2988524 -8.4416504 4.5602227 -380.61916 0 1637000 -380.61916 -380.61916 0.053178272 0.039906451 0.091611835 0.02801653 -380.61916 0 1637100 -380.61916 -380.61916 0.0019755093 0.01059237 -0.013817172 0.0091513296 -380.61916 0 1637200 -380.61916 -380.61916 0.00017197519 0.0042219973 -0.0067589082 0.0030528365 -380.61916 0 1637300 -380.61916 -380.61916 0.004060075 0.0037100041 0.0044401429 0.0040300781 -380.61916 0 1637400 -380.61916 -380.61916 0.0038672141 0.0059270718 0.0021002238 0.0035743467 -380.61916 0 1637500 -380.61916 -380.61916 -6.5703283e-06 -0.00011085545 6.4743779e-05 2.640069e-05 -380.61916 0 1637600 -380.61916 -380.61916 -5.2059712e-07 6.1648747e-08 -9.8421943e-07 -6.3922066e-07 -380.61916 0 1637700 -380.61916 -380.61916 -3.8561774e-08 -3.9966752e-08 7.9539517e-09 -8.3672521e-08 -380.61916 0 1637791 -380.61916 -380.61916 7.7579532e-10 1.754592e-09 -5.6011016e-10 1.1329041e-09 -380.61916 0 Loop time of 2.04714 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 = -380.617814376 -380.619164273 -380.619164273 Force two-norm initial, final = 0.686977 2.42056e-12 Force max component initial, final = 0.598701 1.53207e-12 Final line search alpha, max atom move = 1 1.53207e-12 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7219 | 1.7219 | 1.7219 | 0.0 | 84.11 Neigh | 0.14011 | 0.14011 | 0.14011 | 0.0 | 6.84 Comm | 0.051305 | 0.051305 | 0.051305 | 0.0 | 2.51 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.01 Modify | 0.0011344 | 0.0011344 | 0.0011344 | 0.0 | 0.06 Other | | 0.1324 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36062 ave 36062 max 36062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36062 Ave neighs/atom = 310.879 Neighbor list builds = 196 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1637791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637791 -380.68838 -380.68838 -310.05953 -563.02295 157.95127 -525.1069 -380.68838 0 1637800 -380.6889 -380.6889 37.522051 80.285512 -0.053620819 32.334263 -380.6889 0 1637900 -380.68919 -380.68919 -14.313273 1.7639038 -19.282266 -25.421457 -380.68919 0 1638000 -380.6892 -380.6892 -7.3544187 -7.6887777 -1.222102 -13.152377 -380.6892 0 1638100 -380.68921 -380.68921 0.58984726 0.26430371 -0.079325886 1.5845639 -380.68921 0 1638200 -380.68921 -380.68921 -0.14481461 -0.083516652 -0.21865389 -0.13227328 -380.68921 0 1638300 -380.68921 -380.68921 -0.0010154803 -0.001047162 -0.0009244517 -0.0010748274 -380.68921 0 1638400 -380.68921 -380.68921 -0.00018018877 -0.00027881684 -8.4785958e-05 -0.00017696351 -380.68921 0 1638500 -380.68921 -380.68921 2.0105465e-06 3.5673288e-06 -1.3854545e-07 2.6028562e-06 -380.68921 0 1638600 -380.68921 -380.68921 8.3725785e-09 1.7248124e-08 3.7653579e-09 4.1042533e-09 -380.68921 0 1638611 -380.68921 -380.68921 -1.2496202e-09 -1.4979548e-09 -4.1667965e-09 1.9158906e-09 -380.68921 0 Loop time of 1.52555 on 1 procs for 820 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.688380283 -380.689206455 -380.689206455 Force two-norm initial, final = 0.690791 4.7473e-12 Force max component initial, final = 0.491562 3.63618e-12 Final line search alpha, max atom move = 1 3.63618e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2682 | 1.2682 | 1.2682 | 0.0 | 83.13 Neigh | 0.12038 | 0.12038 | 0.12038 | 0.0 | 7.89 Comm | 0.038903 | 0.038903 | 0.038903 | 0.0 | 2.55 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.06 Other | | 0.09694 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 168 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638611 -380.73134 -380.73134 -253.75701 -653.84378 223.35437 -330.78161 -380.73134 0 1638700 -380.73174 -380.73174 -14.358078 -14.387819 -26.3602 -2.3262154 -380.73174 0 1638800 -380.73176 -380.73176 -0.25189926 -0.26540698 -0.31248746 -0.17780333 -380.73176 0 1638900 -380.73176 -380.73176 0.077129989 -0.15372567 0.035105457 0.35001018 -380.73176 0 1639000 -380.73176 -380.73176 -0.04900757 -0.11630966 -0.10656963 0.075856571 -380.73176 0 1639100 -380.73176 -380.73176 -0.20291835 -0.17919781 -0.31318477 -0.11637248 -380.73176 0 1639200 -380.73176 -380.73176 -0.020109914 -0.060114856 -0.035974478 0.035759592 -380.73176 0 1639300 -380.73176 -380.73176 -0.0077912719 -0.0091492461 -0.0027616002 -0.01146297 -380.73176 0 1639400 -380.73176 -380.73176 -0.01458774 -0.0020503085 -0.04094387 -0.00076904184 -380.73176 0 1639500 -380.73176 -380.73176 -0.00028146407 5.8705536e-05 -0.00056533243 -0.0003377653 -380.73176 0 1639600 -380.73176 -380.73176 -2.0056457e-06 -7.221536e-06 -3.1612118e-05 3.2816717e-05 -380.73176 0 1639700 -380.73176 -380.73176 -7.190078e-07 -1.7277059e-08 -1.3550536e-06 -7.8469279e-07 -380.73176 0 1639736 -380.73176 -380.73176 -7.8424356e-09 -1.217305e-08 -2.6360712e-08 1.5006455e-08 -380.73176 0 Loop time of 2.04323 on 1 procs for 1125 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.73133607 -380.731763558 -380.731763558 Force two-norm initial, final = 0.670421 5.49299e-11 Force max component initial, final = 0.570732 2.29988e-11 Final line search alpha, max atom move = 1 2.29988e-11 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7345 | 1.7345 | 1.7345 | 0.0 | 84.89 Neigh | 0.1237 | 0.1237 | 0.1237 | 0.0 | 6.05 Comm | 0.050426 | 0.050426 | 0.050426 | 0.0 | 2.47 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.01 Modify | 0.0011735 | 0.0011735 | 0.0011735 | 0.0 | 0.06 Other | | 0.1332 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 166 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639736 -380.74796 -380.74796 -134.21816 -586.08344 309.49427 -126.06532 -380.74796 0 1639800 -380.74816 -380.74816 0.049377543 -2.6637928 -0.029846525 2.841772 -380.74816 0 1639900 -380.74816 -380.74816 0.043762998 -0.079317852 -0.18064218 0.39124902 -380.74816 0 1640000 -380.74816 -380.74816 -0.0099932639 -0.063083768 0.015841257 0.017262719 -380.74816 0 1640100 -380.74816 -380.74816 -0.00017266121 -0.0022765486 0.0022143315 -0.00045576654 -380.74816 0 1640200 -380.74816 -380.74816 5.0752291e-06 -4.7830522e-05 4.2457673e-05 2.0598536e-05 -380.74816 0 1640300 -380.74816 -380.74816 6.2049942e-07 1.2234707e-06 9.7921614e-07 -3.4118855e-07 -380.74816 0 1640400 -380.74816 -380.74816 3.1006672e-09 1.4550099e-08 -2.4788968e-09 -2.7692008e-09 -380.74816 0 1640417 -380.74816 -380.74816 3.1567668e-09 5.9867234e-09 2.5965997e-09 8.8697715e-10 -380.74816 0 Loop time of 1.16292 on 1 procs for 681 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.747959969 -380.748162469 -380.748162469 Force two-norm initial, final = 0.589202 7.10728e-12 Force max component initial, final = 0.511492 5.22629e-12 Final line search alpha, max atom move = 1 5.22629e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0435 | 1.0435 | 1.0435 | 0.0 | 89.73 Neigh | 0.013157 | 0.013157 | 0.013157 | 0.0 | 1.13 Comm | 0.02624 | 0.02624 | 0.02624 | 0.0 | 2.26 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.06 Other | | 0.07921 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1640417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640417 -380.73933 -380.73933 27.271698 -384.5403 397.19807 69.157332 -380.73933 0 1640500 -380.73946 -380.73946 -0.7420285 -3.5714455 2.3953161 -1.049956 -380.73946 0 1640600 -380.73946 -380.73946 0.44911676 0.68942707 -0.079700012 0.73762322 -380.73946 0 1640700 -380.73946 -380.73946 -0.18914409 -0.32196033 -0.067709012 -0.17776293 -380.73946 0 1640800 -380.73946 -380.73946 -0.0039333451 -0.0035331267 -0.0047329839 -0.0035339247 -380.73946 0 1640900 -380.73946 -380.73946 1.5127726e-06 8.9465766e-07 2.1564826e-06 1.4871776e-06 -380.73946 0 1641000 -380.73946 -380.73946 1.1048824e-08 4.5468644e-08 5.0549518e-09 -1.7377123e-08 -380.73946 0 1641099 -380.73946 -380.73946 4.3236901e-09 4.8938756e-09 3.4517931e-09 4.6254016e-09 -380.73946 0 Loop time of 1.19118 on 1 procs for 682 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.739330767 -380.739462079 -380.739462079 Force two-norm initial, final = 0.486385 6.73552e-12 Force max component initial, final = 0.346613 4.27203e-12 Final line search alpha, max atom move = 1 4.27203e-12 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0619 | 1.0619 | 1.0619 | 0.0 | 89.15 Neigh | 0.019805 | 0.019805 | 0.019805 | 0.0 | 1.66 Comm | 0.027232 | 0.027232 | 0.027232 | 0.0 | 2.29 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.01 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.06 Other | | 0.08136 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1641099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641099 -380.76132 -380.76132 -136.49156 -73.541503 -168.15717 -167.77602 -380.76132 0 1641100 -380.76132 -380.76132 13.588021 54.697516 -11.652659 -2.2807925 -380.76132 0 1641200 -380.76138 -380.76138 6.0199905 6.0610034 7.0677039 4.9312641 -380.76138 0 1641300 -380.76138 -380.76138 0.11268924 0.20452539 -0.0027216359 0.13626397 -380.76138 0 1641400 -380.76138 -380.76138 -0.0094442046 -0.012177491 -0.0063349978 -0.0098201253 -380.76138 0 1641497 -380.76138 -380.76138 -0.0052670916 -0.004110379 -0.0039672026 -0.0077236933 -380.76138 0 Loop time of 0.677214 on 1 procs for 398 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.761316304 -380.761378844 -380.761378844 Force two-norm initial, final = 0.217936 8.4306e-06 Force max component initial, final = 0.146745 6.73988e-06 Final line search alpha, max atom move = 1 6.73988e-06 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6024 | 0.6024 | 0.6024 | 0.0 | 88.95 Neigh | 0.012258 | 0.012258 | 0.012258 | 0.0 | 1.81 Comm | 0.015627 | 0.015627 | 0.015627 | 0.0 | 2.31 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.06 Other | | 0.04642 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1641497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641497 -380.73034 -380.73034 210.48133 -110.2307 509.3244 232.3503 -380.73034 0 1641500 -380.73042 -380.73042 17.888731 20.616481 16.831857 16.217857 -380.73042 0 1641600 -380.73054 -380.73054 -8.1098361 -8.3021962 -10.266871 -5.7604414 -380.73054 0 1641700 -380.73054 -380.73054 0.43720029 3.0651764 1.1026012 -2.8561768 -380.73054 0 1641800 -380.73054 -380.73054 -0.15097115 -0.11728281 -0.093103949 -0.24252668 -380.73054 0 1641900 -380.73054 -380.73054 0.13629808 -0.018571094 0.23331141 0.19415392 -380.73054 0 1642000 -380.73054 -380.73054 0.047589087 0.034026877 0.074240077 0.034500308 -380.73054 0 1642034 -380.73054 -380.73054 0.01146759 -0.0095013153 0.023451794 0.020452291 -380.73054 0 Loop time of 0.942017 on 1 procs for 537 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.730337644 -380.730539889 -380.730539889 Force two-norm initial, final = 0.498853 3.68746e-05 Force max component initial, final = 0.444427 2.04608e-05 Final line search alpha, max atom move = 1 2.04608e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83567 | 0.83567 | 0.83567 | 0.0 | 88.71 Neigh | 0.02024 | 0.02024 | 0.02024 | 0.0 | 2.15 Comm | 0.021594 | 0.021594 | 0.021594 | 0.0 | 2.29 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.06 Other | | 0.06385 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1642034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642034 -380.67955 -380.67955 344.49824 90.572274 542.72186 400.20059 -380.67955 0 1642100 -380.68001 -380.68001 -7.430038 -4.7818082 -10.198266 -7.3100394 -380.68001 0 1642200 -380.68002 -380.68002 0.8489979 1.9904084 1.6015412 -1.0449559 -380.68002 0 1642300 -380.68002 -380.68002 -0.2714521 -0.1482592 -0.42392894 -0.24216816 -380.68002 0 1642400 -380.68002 -380.68002 -0.00014300222 -2.6646045e-05 -8.689094e-05 -0.00031546969 -380.68002 0 1642500 -380.68002 -380.68002 -1.1623767e-07 4.6387175e-06 1.4197793e-06 -6.4072099e-06 -380.68002 0 1642600 -380.68002 -380.68002 7.4552702e-08 7.6080338e-08 1.6804098e-08 1.3077367e-07 -380.68002 0 1642613 -380.68002 -380.68002 3.2294059e-10 -2.4215184e-09 -1.5112024e-09 4.9015426e-09 -380.68002 0 Loop time of 1.02403 on 1 procs for 579 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.679548035 -380.680021406 -380.680021406 Force two-norm initial, final = 0.596939 6.86458e-12 Force max component initial, final = 0.473639 4.27817e-12 Final line search alpha, max atom move = 1 4.27817e-12 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89078 | 0.89078 | 0.89078 | 0.0 | 86.99 Neigh | 0.041013 | 0.041013 | 0.041013 | 0.0 | 4.01 Comm | 0.024342 | 0.024342 | 0.024342 | 0.0 | 2.38 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.06 Other | | 0.06717 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1642613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642613 -380.61687 -380.61687 400.02746 131.09564 513.74106 555.2457 -380.61687 0 1642700 -380.61792 -380.61792 29.911059 45.928849 27.752715 16.051614 -380.61792 0 1642800 -380.61792 -380.61792 1.0295514 0.11918779 2.028129 0.94133752 -380.61792 0 1642900 -380.61792 -380.61792 0.718527 0.41345648 1.3527197 0.3894048 -380.61792 0 1643000 -380.61792 -380.61792 0.27310885 -0.38646898 0.72496623 0.4808293 -380.61792 0 1643100 -380.61792 -380.61792 0.12295222 -0.19050567 0.31466808 0.24469424 -380.61792 0 1643200 -380.61792 -380.61792 0.27400596 0.28045642 0.23985042 0.30171104 -380.61792 0 1643300 -380.61792 -380.61792 0.071081487 0.21131319 0.11287514 -0.11094387 -380.61792 0 1643400 -380.61792 -380.61792 0.07381593 0.041404321 -0.0043714473 0.18441492 -380.61792 0 1643500 -380.61792 -380.61792 0.027109399 -0.022130516 -0.0029206729 0.10637938 -380.61792 0 1643600 -380.61792 -380.61792 0.017724674 -0.024773363 0.048336841 0.029610545 -380.61792 0 1643638 -380.61792 -380.61792 0.018256916 0.031508405 0.020694752 0.002567592 -380.61792 0 Loop time of 1.79103 on 1 procs for 1025 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.61686889 -380.617924312 -380.617924312 Force two-norm initial, final = 0.677579 4.16919e-05 Force max component initial, final = 0.484684 2.75142e-05 Final line search alpha, max atom move = 1 2.75142e-05 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5852 | 1.5852 | 1.5852 | 0.0 | 88.51 Neigh | 0.043136 | 0.043136 | 0.043136 | 0.0 | 2.41 Comm | 0.041424 | 0.041424 | 0.041424 | 0.0 | 2.31 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0010583 | 0.0010583 | 0.0010583 | 0.0 | 0.06 Other | | 0.1199 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36062 ave 36062 max 36062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36062 Ave neighs/atom = 310.879 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 : 1643638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643638 -380.55144 -380.55144 275.87561 -158.92548 415.18347 571.36883 -380.55144 0 1643700 -380.55269 -380.55269 -6.2293391 11.069793 -37.803155 8.0453443 -380.55269 0 1643800 -380.5527 -380.5527 -0.65041304 -0.30456208 0.43024937 -2.0769264 -380.5527 0 1643900 -380.5527 -380.5527 2.624277 2.479756 2.4707484 2.9223264 -380.5527 0 1644000 -380.55271 -380.55271 0.14140181 -0.84928196 -0.34871998 1.6222074 -380.55271 0 1644100 -380.55271 -380.55271 -0.035482504 0.015364872 -0.12388074 0.0020683611 -380.55271 0 1644200 -380.55271 -380.55271 -0.0034619495 0.00035882837 -0.0072398709 -0.0035048061 -380.55271 0 1644300 -380.55271 -380.55271 -0.00055475816 -0.00030944185 -0.00076348867 -0.00059134395 -380.55271 0 1644400 -380.55271 -380.55271 -7.8509605e-08 -7.7279271e-08 -1.631431e-07 4.8935587e-09 -380.55271 0 1644480 -380.55271 -380.55271 -1.5420656e-08 -7.0446768e-08 7.861758e-09 1.6323041e-08 -380.55271 0 Loop time of 1.4694 on 1 procs for 842 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.551441908 -380.552705323 -380.552705323 Force two-norm initial, final = 0.641269 6.38246e-11 Force max component initial, final = 0.498901 6.15379e-11 Final line search alpha, max atom move = 1 6.15379e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3078 | 1.3078 | 1.3078 | 0.0 | 89.00 Neigh | 0.028695 | 0.028695 | 0.028695 | 0.0 | 1.95 Comm | 0.03328 | 0.03328 | 0.03328 | 0.0 | 2.26 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.06 Other | | 0.09861 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36046 ave 36046 max 36046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36046 Ave neighs/atom = 310.741 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 : 1644480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644480 -380.48803 -380.48803 91.508048 -495.08304 299.56529 470.04189 -380.48803 0 1644500 -380.48882 -380.48882 13.107999 60.786235 -36.126314 14.664075 -380.48882 0 1644600 -380.48897 -380.48897 -11.61048 -23.485254 -6.5546731 -4.7915128 -380.48897 0 1644700 -380.48898 -380.48898 1.7034575 0.80783115 -0.16846655 4.4710079 -380.48898 0 1644800 -380.48898 -380.48898 -0.74852354 -0.74004484 -0.49799737 -1.0075284 -380.48898 0 1644900 -380.48898 -380.48898 0.031941998 0.026411864 0.02731425 0.04209988 -380.48898 0 1645000 -380.48898 -380.48898 0.0048983455 -0.0010932467 0.0081390306 0.0076492526 -380.48898 0 1645100 -380.48898 -380.48898 4.081706e-05 0.00017092687 -5.2934467e-05 4.4587758e-06 -380.48898 0 1645126 -380.48898 -380.48898 5.7632338e-06 1.3669558e-05 3.5766178e-06 4.3525851e-08 -380.48898 0 Loop time of 1.17368 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 = -380.4880312 -380.488981852 -380.488981852 Force two-norm initial, final = 0.656693 2.26725e-08 Force max component initial, final = 0.432382 1.19438e-08 Final line search alpha, max atom move = 1 1.19438e-08 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99105 | 0.99105 | 0.99105 | 0.0 | 84.44 Neigh | 0.078148 | 0.078148 | 0.078148 | 0.0 | 6.66 Comm | 0.028797 | 0.028797 | 0.028797 | 0.0 | 2.45 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.06 Other | | 0.07487 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36022 ave 36022 max 36022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36022 Ave neighs/atom = 310.534 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 : 1645126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645126 -380.43365 -380.43365 23.901229 -499.91641 201.31005 370.31004 -380.43365 0 1645200 -380.43426 -380.43426 2.4864718 8.2849206 0.56275261 -1.3882578 -380.43426 0 1645300 -380.43427 -380.43427 -0.67164232 -0.014209042 -1.1514479 -0.84926997 -380.43427 0 1645400 -380.43427 -380.43427 -0.010189159 0.0013080372 -0.019652789 -0.012222726 -380.43427 0 1645500 -380.43427 -380.43427 0.0024176972 0.0034091073 0.00070306108 0.0031409231 -380.43427 0 1645600 -380.43427 -380.43427 -1.3833665e-06 -6.7693001e-07 -8.6274065e-07 -2.6104288e-06 -380.43427 0 1645634 -380.43427 -380.43427 -4.3075038e-06 4.9195592e-07 -3.9947263e-06 -9.4197409e-06 -380.43427 0 Loop time of 0.906741 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 = -380.433650128 -380.434269821 -380.434269821 Force two-norm initial, final = 0.574749 8.99286e-09 Force max component initial, final = 0.436645 8.22595e-09 Final line search alpha, max atom move = 1 8.22595e-09 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79912 | 0.79912 | 0.79912 | 0.0 | 88.13 Neigh | 0.025053 | 0.025053 | 0.025053 | 0.0 | 2.76 Comm | 0.02128 | 0.02128 | 0.02128 | 0.0 | 2.35 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.06 Other | | 0.06064 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645634 -380.3981 -380.3981 10.573886 -315.30279 99.998939 247.02551 -380.3981 0 1645700 -380.39835 -380.39835 1.8924294 11.148119 -4.9328372 -0.53799353 -380.39835 0 1645800 -380.39836 -380.39836 0.043397614 0.22780753 1.036644 -1.1342587 -380.39836 0 1645900 -380.39836 -380.39836 0.0048005358 0.0069219683 0.00080400511 0.006675634 -380.39836 0 1646000 -380.39836 -380.39836 0.0027869691 0.0037586471 0.0043185487 0.00028371154 -380.39836 0 1646100 -380.39836 -380.39836 -3.3081708e-08 1.3188953e-06 6.5154754e-07 -2.0696879e-06 -380.39836 0 1646182 -380.39836 -380.39836 3.9409542e-09 8.7869938e-09 6.4735827e-09 -3.4377139e-09 -380.39836 0 Loop time of 0.950971 on 1 procs for 548 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.398095608 -380.398361249 -380.398361249 Force two-norm initial, final = 0.362787 2.05156e-11 Force max component initial, final = 0.275411 7.67704e-12 Final line search alpha, max atom move = 1 7.67704e-12 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83946 | 0.83946 | 0.83946 | 0.0 | 88.27 Neigh | 0.027155 | 0.027155 | 0.027155 | 0.0 | 2.86 Comm | 0.021855 | 0.021855 | 0.021855 | 0.0 | 2.30 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.06 Other | | 0.06184 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 1646182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646182 -380.38793 -380.38793 -4.218312 -78.174102 -11.290472 76.809638 -380.38793 0 1646200 -380.38796 -380.38796 -3.3364499 -4.2925452 -3.0515822 -2.6652222 -380.38796 0 1646300 -380.38797 -380.38797 -2.3697428 2.0328523 -3.3659104 -5.7761702 -380.38797 0 1646400 -380.38797 -380.38797 1.2162523 3.0708651 -1.0304492 1.608341 -380.38797 0 1646500 -380.38797 -380.38797 0.66682449 1.5549965 -0.20464136 0.65011833 -380.38797 0 1646600 -380.38797 -380.38797 0.092289136 0.17700646 -0.36129558 0.46115653 -380.38797 0 1646700 -380.38797 -380.38797 0.0095429627 0.0086633362 0.010273195 0.0096923567 -380.38797 0 1646800 -380.38797 -380.38797 -0.0031912272 -9.1564473e-05 -0.0095879448 0.00010582756 -380.38797 0 1646900 -380.38797 -380.38797 -2.1974495e-05 6.2250514e-05 1.9186153e-05 -0.00014736015 -380.38797 0 1647000 -380.38797 -380.38797 -2.6231967e-07 -1.7574771e-07 -3.5854133e-07 -2.5266996e-07 -380.38797 0 1647100 -380.38797 -380.38797 3.4733486e-09 1.5589291e-09 4.8617134e-09 3.9994033e-09 -380.38797 0 1647127 -380.38797 -380.38797 6.9777858e-09 1.9770077e-09 8.0490346e-09 1.0907315e-08 -380.38797 0 Loop time of 1.62547 on 1 procs for 945 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.387928737 -380.387968573 -380.387968573 Force two-norm initial, final = 0.0973213 1.26124e-11 Force max component initial, final = 0.0682861 9.5272e-12 Final line search alpha, max atom move = 1 9.5272e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4719 | 1.4719 | 1.4719 | 0.0 | 90.55 Neigh | 0.0063894 | 0.0063894 | 0.0063894 | 0.0 | 0.39 Comm | 0.035884 | 0.035884 | 0.035884 | 0.0 | 2.21 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.06 Other | | 0.1101 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1647127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647127 -380.40409 -380.40409 -35.032862 155.7953 -126.75609 -134.1378 -380.40409 0 1647200 -380.40422 -380.40422 13.447733 14.298713 21.089227 4.9552591 -380.40422 0 1647300 -380.40423 -380.40423 -4.7956479 -7.1673693 -6.4788804 -0.7406941 -380.40423 0 1647400 -380.40423 -380.40423 1.3635041 2.0472598 2.1476856 -0.10443314 -380.40423 0 1647500 -380.40423 -380.40423 0.17896282 0.24532375 0.084279972 0.20728475 -380.40423 0 1647600 -380.40423 -380.40423 -0.017168679 -0.022878133 -0.038952655 0.010324752 -380.40423 0 1647700 -380.40423 -380.40423 0.029579288 0.04529373 0.018190479 0.025253656 -380.40423 0 1647800 -380.40423 -380.40423 -0.032621723 -0.032624892 -0.035728032 -0.029512247 -380.40423 0 1647900 -380.40423 -380.40423 -0.00035104158 -0.00036681254 -0.00034250439 -0.00034380782 -380.40423 0 1648000 -380.40423 -380.40423 1.2625641e-05 2.8508772e-05 6.8195611e-06 2.5485901e-06 -380.40423 0 1648098 -380.40423 -380.40423 -5.7782695e-09 -6.5278904e-08 -1.2666018e-08 6.0610114e-08 -380.40423 0 Loop time of 1.72834 on 1 procs for 971 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.404086296 -380.404233828 -380.404233828 Force two-norm initial, final = 0.213927 7.9525e-11 Force max component initial, final = 0.13609 5.70138e-11 Final line search alpha, max atom move = 1 5.70138e-11 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5355 | 1.5355 | 1.5355 | 0.0 | 88.84 Neigh | 0.036659 | 0.036659 | 0.036659 | 0.0 | 2.12 Comm | 0.039342 | 0.039342 | 0.039342 | 0.0 | 2.28 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.0009594 | 0.0009594 | 0.0009594 | 0.0 | 0.06 Other | | 0.1157 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 1648098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648098 -380.44217 -380.44217 -85.151943 340.34706 -238.74473 -357.05815 -380.44217 0 1648100 -380.44226 -380.44226 -32.717885 -30.909024 -65.678333 -1.5662975 -380.44226 0 1648200 -380.44275 -380.44275 13.381173 44.165373 5.5930987 -9.6149526 -380.44275 0 1648300 -380.44276 -380.44276 0.84429395 2.4691596 1.3916887 -1.3279665 -380.44276 0 1648400 -380.44276 -380.44276 -0.10478483 0.0043263508 0.3662859 -0.68496676 -380.44276 0 1648500 -380.44276 -380.44276 -0.022085321 -0.030726784 -0.022310348 -0.013218831 -380.44276 0 1648600 -380.44276 -380.44276 -0.0015438918 0.00077563367 -0.0032513426 -0.0021559666 -380.44276 0 1648700 -380.44276 -380.44276 -4.1612297e-05 -1.5862221e-05 -6.3868243e-05 -4.5106427e-05 -380.44276 0 1648800 -380.44276 -380.44276 -1.6936597e-06 -3.0705999e-06 -3.313898e-07 -1.6789895e-06 -380.44276 0 1648900 -380.44276 -380.44276 5.8308536e-08 7.697701e-08 3.8669113e-08 5.9279487e-08 -380.44276 0 1648954 -380.44276 -380.44276 1.3069345e-08 8.4131567e-09 1.3980598e-08 1.6814281e-08 -380.44276 0 Loop time of 1.56054 on 1 procs for 856 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.442166595 -380.442757738 -380.442757738 Force two-norm initial, final = 0.483482 2.05599e-11 Force max component initial, final = 0.311882 1.46886e-11 Final line search alpha, max atom move = 1 1.46886e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3738 | 1.3738 | 1.3738 | 0.0 | 88.03 Neigh | 0.046547 | 0.046547 | 0.046547 | 0.0 | 2.98 Comm | 0.036152 | 0.036152 | 0.036152 | 0.0 | 2.32 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.06 Other | | 0.103 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1648954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648954 -380.49479 -380.49479 -189.71333 346.0053 -351.34721 -563.79808 -380.49479 0 1649000 -380.49592 -380.49592 -11.367672 2.1813337 -16.409723 -19.874626 -380.49592 0 1649100 -380.49597 -380.49597 1.2923209 -2.5791739 7.1567085 -0.70057198 -380.49597 0 1649200 -380.49597 -380.49597 0.22624503 0.27602393 0.2562027 0.14650847 -380.49597 0 1649300 -380.49597 -380.49597 0.0027814522 0.0033383059 0.0025611597 0.0024448911 -380.49597 0 1649400 -380.49597 -380.49597 3.3909167e-05 1.5255824e-05 1.6272503e-05 7.0199174e-05 -380.49597 0 1649500 -380.49597 -380.49597 2.797034e-09 -6.0740359e-08 6.35897e-08 5.5417609e-09 -380.49597 0 1649600 -380.49597 -380.49597 5.825828e-09 7.121494e-09 3.5500906e-09 6.8058993e-09 -380.49597 0 1649634 -380.49597 -380.49597 8.1033109e-09 5.6551718e-09 1.1617471e-08 7.0372897e-09 -380.49597 0 Loop time of 1.22356 on 1 procs for 680 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.494789553 -380.495969484 -380.495969484 Force two-norm initial, final = 0.661614 1.30236e-11 Force max component initial, final = 0.492421 1.01466e-11 Final line search alpha, max atom move = 1 1.01466e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.073 | 1.073 | 1.073 | 0.0 | 87.69 Neigh | 0.041398 | 0.041398 | 0.041398 | 0.0 | 3.38 Comm | 0.028358 | 0.028358 | 0.028358 | 0.0 | 2.32 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.06 Other | | 0.07992 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 1649634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649634 -380.55601 -380.55601 -380.5033 62.384448 -478.54349 -725.35085 -380.55601 0 1649700 -380.55763 -380.55763 16.796806 15.000335 -7.9929531 43.383036 -380.55763 0 1649800 -380.55768 -380.55768 1.1929515 1.4009945 1.4676648 0.71019526 -380.55768 0 1649900 -380.55768 -380.55768 0.4684504 -0.32855887 1.5501792 0.18373083 -380.55768 0 1650000 -380.55768 -380.55768 0.15080289 0.15881169 0.11066659 0.18293039 -380.55768 0 1650100 -380.55768 -380.55768 -0.015963673 -0.04106682 -0.028113332 0.021289132 -380.55768 0 1650200 -380.55768 -380.55768 -0.00067691857 -0.00056516323 -0.00067178833 -0.00079380417 -380.55768 0 1650300 -380.55768 -380.55768 -0.00037781331 -0.00020886543 -0.00049326828 -0.00043130621 -380.55768 0 1650400 -380.55768 -380.55768 6.6034694e-08 2.382468e-06 1.9119096e-06 -4.0962735e-06 -380.55768 0 1650500 -380.55768 -380.55768 -1.7534565e-08 -2.0065592e-09 -1.7290731e-08 -3.3306405e-08 -380.55768 0 1650525 -380.55768 -380.55768 -9.2117745e-09 -2.2280008e-08 -3.4583758e-09 -1.8969397e-09 -380.55768 0 Loop time of 1.64787 on 1 procs for 891 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.556007776 -380.557678377 -380.557678377 Force two-norm initial, final = 0.771243 2.06634e-11 Force max component initial, final = 0.63342 1.9448e-11 Final line search alpha, max atom move = 1 1.9448e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4053 | 1.4053 | 1.4053 | 0.0 | 85.28 Neigh | 0.098329 | 0.098329 | 0.098329 | 0.0 | 5.97 Comm | 0.03944 | 0.03944 | 0.03944 | 0.0 | 2.39 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.06 Other | | 0.1037 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 Neighbor list builds = 136 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650525 -380.61993 -380.61993 -454.15659 -99.55133 -580.64538 -682.27306 -380.61993 0 1650600 -380.62117 -380.62117 -12.635752 11.313213 -27.885034 -21.335436 -380.62117 0 1650700 -380.62118 -380.62118 -2.5542825 1.0472986 -7.1552195 -1.5549266 -380.62118 0 1650800 -380.62118 -380.62118 -0.60172236 -0.97086677 -0.92228812 0.087987806 -380.62118 0 1650900 -380.62118 -380.62118 -0.011636652 -0.014074559 -0.0078556368 -0.012979762 -380.62118 0 1651000 -380.62118 -380.62118 -0.00030540994 -0.00040510749 -0.00030167055 -0.00020945178 -380.62118 0 1651021 -380.62118 -380.62118 1.4504278e-06 6.3105632e-07 2.1522051e-06 1.5680221e-06 -380.62118 0 Loop time of 0.924244 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 = -380.619926332 -380.621181426 -380.621181426 Force two-norm initial, final = 0.795049 4.24743e-09 Force max component initial, final = 0.59564 1.87875e-09 Final line search alpha, max atom move = 1 1.87875e-09 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78942 | 0.78942 | 0.78942 | 0.0 | 85.41 Neigh | 0.053935 | 0.053935 | 0.053935 | 0.0 | 5.84 Comm | 0.021974 | 0.021974 | 0.021974 | 0.0 | 2.38 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.06 Other | | 0.05824 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1651021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651021 -380.67345 -380.67345 -342.4437 49.042095 -613.50986 -462.86334 -380.67345 0 1651100 -380.67397 -380.67397 10.844846 -13.104194 31.944067 13.694665 -380.67397 0 1651200 -380.67398 -380.67398 -0.3635379 -0.49102605 0.97653303 -1.5761207 -380.67398 0 1651300 -380.67398 -380.67398 -0.2237009 -0.048711201 -0.44592466 -0.17646684 -380.67398 0 1651400 -380.67398 -380.67398 0.0058425525 0.0033968697 0.0076945038 0.0064362838 -380.67398 0 1651421 -380.67398 -380.67398 -0.015905485 -0.022927737 -0.013759382 -0.011029337 -380.67398 0 Loop time of 0.738762 on 1 procs for 400 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.673451785 -380.673980854 -380.673980854 Force two-norm initial, final = 0.675378 2.53109e-05 Force max component initial, final = 0.535452 2.00024e-05 Final line search alpha, max atom move = 1 2.00024e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63712 | 0.63712 | 0.63712 | 0.0 | 86.24 Neigh | 0.03665 | 0.03665 | 0.03665 | 0.0 | 4.96 Comm | 0.017392 | 0.017392 | 0.017392 | 0.0 | 2.35 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.06 Other | | 0.04711 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 1651421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651421 -380.70478 -380.70478 -178.70103 286.46804 -585.39614 -237.17499 -380.70478 0 1651500 -380.70503 -380.70503 -0.013446085 -1.9912374 1.8246645 0.12623462 -380.70503 0 1651600 -380.70503 -380.70503 0.4375255 0.5080643 0.86361343 -0.059101242 -380.70503 0 1651700 -380.70503 -380.70503 0.34381666 1.0832311 -0.034603025 -0.017178096 -380.70503 0 1651800 -380.70503 -380.70503 1.3824443 1.359303 0.77392826 2.0141015 -380.70503 0 1651900 -380.70503 -380.70503 -0.0039673672 0.065616895 -0.046254882 -0.031264114 -380.70503 0 1652000 -380.70503 -380.70503 1.3334448e-05 0.00013311707 8.2594017e-05 -0.00017570774 -380.70503 0 1652100 -380.70503 -380.70503 -4.3682437e-08 -5.7916918e-08 1.1371378e-08 -8.450177e-08 -380.70503 0 1652200 -380.70503 -380.70503 1.9863019e-10 -1.0386809e-09 1.6225957e-09 1.1975786e-11 -380.70503 0 1652209 -380.70503 -380.70503 -4.843326e-09 -6.6662988e-09 -3.6709838e-09 -4.1926956e-09 -380.70503 0 Loop time of 1.39608 on 1 procs for 788 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.704781809 -380.705031894 -380.705031894 Force two-norm initial, final = 0.606003 8.47609e-12 Force max component initial, final = 0.510807 5.81444e-12 Final line search alpha, max atom move = 1 5.81444e-12 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2543 | 1.2543 | 1.2543 | 0.0 | 89.84 Neigh | 0.017537 | 0.017537 | 0.017537 | 0.0 | 1.26 Comm | 0.03089 | 0.03089 | 0.03089 | 0.0 | 2.21 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.06 Other | | 0.09232 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1652209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652209 -380.70826 -380.70826 -1.5944633 523.38554 -512.96392 -15.205005 -380.70826 0 1652300 -380.70846 -380.70846 0.26374367 -0.11758387 0.60248053 0.30633435 -380.70846 0 1652400 -380.70847 -380.70847 0.24540563 0.23726382 0.81057622 -0.31162314 -380.70847 0 1652500 -380.70847 -380.70847 0.29228212 -0.19864919 0.049544383 1.0259512 -380.70847 0 1652600 -380.70847 -380.70847 0.088460227 0.13951713 0.094186252 0.031677294 -380.70847 0 1652700 -380.70847 -380.70847 0.0050822186 0.0097582227 -0.0070181528 0.012506586 -380.70847 0 1652800 -380.70847 -380.70847 0.0016271288 -0.0014766086 0.0071178298 -0.00075983466 -380.70847 0 1652900 -380.70847 -380.70847 2.415319e-05 7.5768584e-06 4.3962542e-05 2.092017e-05 -380.70847 0 1653000 -380.70847 -380.70847 -4.0715491e-08 -4.6958517e-08 -4.7722953e-08 -2.7465002e-08 -380.70847 0 1653028 -380.70847 -380.70847 -9.4739382e-09 2.699643e-09 -1.022873e-08 -2.0892727e-08 -380.70847 0 Loop time of 1.43509 on 1 procs for 819 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.708260314 -380.708465333 -380.708465333 Force two-norm initial, final = 0.639679 2.56815e-11 Force max component initial, final = 0.456647 1.82287e-11 Final line search alpha, max atom move = 1 1.82287e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3033 | 1.3033 | 1.3033 | 0.0 | 90.81 Neigh | 0.0038781 | 0.0038781 | 0.0038781 | 0.0 | 0.27 Comm | 0.031191 | 0.031191 | 0.031191 | 0.0 | 2.17 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.06 Other | | 0.09569 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 1653028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653028 -380.68167 -380.68167 156.03516 685.87833 -419.0668 201.29395 -380.68167 0 1653100 -380.68197 -380.68197 -2.0362215 -1.1103795 -5.2248674 0.22658247 -380.68197 0 1653200 -380.68197 -380.68197 -0.14337435 0.18929664 -0.55850062 -0.060919057 -380.68197 0 1653300 -380.68197 -380.68197 -0.063281174 -0.1414296 0.054942253 -0.10335618 -380.68197 0 1653400 -380.68197 -380.68197 -0.074916815 -0.085555012 -0.03390592 -0.10528951 -380.68197 0 1653500 -380.68197 -380.68197 -0.0065512409 -0.0058954067 -0.0098173658 -0.0039409502 -380.68197 0 1653565 -380.68197 -380.68197 5.0349595e-05 0.00012188063 -4.5804682e-05 7.4972833e-05 -380.68197 0 Loop time of 0.95822 on 1 procs for 537 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.681668131 -380.681968902 -380.681968902 Force two-norm initial, final = 0.723458 2.32031e-07 Force max component initial, final = 0.598419 1.06301e-07 Final line search alpha, max atom move = 1 1.06301e-07 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85555 | 0.85555 | 0.85555 | 0.0 | 89.29 Neigh | 0.017434 | 0.017434 | 0.017434 | 0.0 | 1.82 Comm | 0.021303 | 0.021303 | 0.021303 | 0.0 | 2.22 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.06 Other | | 0.06322 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1653565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653565 -380.62447 -380.62447 254.65945 705.99939 -326.30507 384.28403 -380.62447 0 1653600 -380.62493 -380.62493 -44.025591 -35.78947 -54.734033 -41.553272 -380.62493 0 1653700 -380.62496 -380.62496 0.75764272 -7.0481673 -1.2253167 10.546412 -380.62496 0 1653800 -380.62496 -380.62496 0.092918908 -0.088337075 0.040463359 0.32663044 -380.62496 0 1653900 -380.62496 -380.62496 -0.057285414 -0.089732388 -0.04520127 -0.036922582 -380.62496 0 1654000 -380.62496 -380.62496 0.00037089253 0.00023426437 7.8960277e-05 0.00079945293 -380.62496 0 1654070 -380.62496 -380.62496 7.5180097e-05 -1.2731962e-05 2.7889412e-05 0.00021038284 -380.62496 0 Loop time of 0.903511 on 1 procs for 505 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.624474346 -380.624961672 -380.624961672 Force two-norm initial, final = 0.758684 2.91024e-07 Force max component initial, final = 0.616035 1.83584e-07 Final line search alpha, max atom move = 1 1.83584e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79637 | 0.79637 | 0.79637 | 0.0 | 88.14 Neigh | 0.027349 | 0.027349 | 0.027349 | 0.0 | 3.03 Comm | 0.020572 | 0.020572 | 0.020572 | 0.0 | 2.28 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.06 Other | | 0.05861 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1654070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654070 -380.53731 -380.53731 280.74942 583.88659 -251.07596 509.43763 -380.53731 0 1654100 -380.53798 -380.53798 -28.282231 -83.088619 20.49729 -22.255364 -380.53798 0 1654200 -380.53805 -380.53805 0.80231178 1.8156299 1.3208011 -0.72949559 -380.53805 0 1654300 -380.53805 -380.53805 0.14504065 0.4925065 0.18455362 -0.24193817 -380.53805 0 1654400 -380.53805 -380.53805 0.0080025765 -0.0053682039 0.033712614 -0.0043366805 -380.53805 0 1654500 -380.53805 -380.53805 0.0061078239 -0.0042967495 0.014962906 0.0076573153 -380.53805 0 1654600 -380.53805 -380.53805 0.0001000469 0.00016228869 0.00016843203 -3.0580011e-05 -380.53805 0 1654681 -380.53805 -380.53805 -0.00017069136 6.915263e-05 0.00025307572 -0.00083430244 -380.53805 0 Loop time of 1.10106 on 1 procs for 611 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.537313779 -380.538046948 -380.538046948 Force two-norm initial, final = 0.714863 7.84619e-07 Force max component initial, final = 0.509568 7.28119e-07 Final line search alpha, max atom move = 1 7.28119e-07 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.986 | 0.986 | 0.986 | 0.0 | 89.55 Neigh | 0.016164 | 0.016164 | 0.016164 | 0.0 | 1.47 Comm | 0.024237 | 0.024237 | 0.024237 | 0.0 | 2.20 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.06 Other | | 0.07383 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 1654681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654681 -380.42231 -380.42231 238.27562 342.16506 -211.33752 583.99932 -380.42231 0 1654700 -380.42325 -380.42325 90.605047 89.811644 99.435064 82.568433 -380.42325 0 1654800 -380.4234 -380.4234 -3.9798629 -9.5731821 -1.335982 -1.0304245 -380.4234 0 1654900 -380.4234 -380.4234 -0.72037852 1.7406376 -1.2847299 -2.6170432 -380.4234 0 1655000 -380.4234 -380.4234 -0.15082335 -0.14714586 -0.033615671 -0.27170852 -380.4234 0 1655100 -380.4234 -380.4234 -0.028820946 -0.082149397 -0.022304797 0.017991357 -380.4234 0 1655130 -380.4234 -380.4234 0.060244261 0.063856581 0.0017530987 0.1151231 -380.4234 0 Loop time of 0.839461 on 1 procs for 449 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.422313816 -380.423404125 -380.423404125 Force two-norm initial, final = 0.627104 0.000153466 Force max component initial, final = 0.509764 0.000100481 Final line search alpha, max atom move = 1 0.000100481 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72218 | 0.72218 | 0.72218 | 0.0 | 86.03 Neigh | 0.043185 | 0.043185 | 0.043185 | 0.0 | 5.14 Comm | 0.019911 | 0.019911 | 0.019911 | 0.0 | 2.37 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.06 Other | | 0.05359 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 1655130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655130 -380.28277 -380.28277 138.53005 -3.6430752 -205.87828 625.1115 -380.28277 0 1655200 -380.28434 -380.28434 6.5915838 17.14855 13.768223 -11.142022 -380.28434 0 1655300 -380.28437 -380.28437 10.134568 11.244651 14.383601 4.7754525 -380.28437 0 1655400 -380.28439 -380.28439 0.84161915 3.8326609 0.86264626 -2.1704497 -380.28439 0 1655500 -380.28439 -380.28439 -0.096894665 -0.19929349 -0.41786128 0.32647078 -380.28439 0 1655600 -380.28439 -380.28439 -0.081184398 -0.040817372 -0.10468326 -0.098052565 -380.28439 0 1655700 -380.28439 -380.28439 -0.020487166 -0.024338934 -0.015535258 -0.021587305 -380.28439 0 1655732 -380.28439 -380.28439 0.00059285326 0.0028412522 0.00040560073 -0.0014682931 -380.28439 0 Loop time of 1.18771 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 = -380.282772174 -380.28439016 -380.28439016 Force two-norm initial, final = 0.588302 9.3221e-06 Force max component initial, final = 0.545748 2.48107e-06 Final line search alpha, max atom move = 1 2.48107e-06 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95122 | 0.95122 | 0.95122 | 0.0 | 80.09 Neigh | 0.13462 | 0.13462 | 0.13462 | 0.0 | 11.33 Comm | 0.030872 | 0.030872 | 0.030872 | 0.0 | 2.60 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.05 Other | | 0.07021 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5915 ave 5915 max 5915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 Neighbor list builds = 195 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1655732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655732 -380.12379 -380.12379 57.615495 -309.40979 -184.34351 666.59978 -380.12379 0 1655800 -380.12634 -380.12634 2.9535159 13.746349 -6.0813513 1.1955504 -380.12634 0 1655900 -380.12637 -380.12637 3.2570198 5.3671158 3.8209384 0.58300519 -380.12637 0 1656000 -380.12637 -380.12637 0.70807833 2.2456844 1.9026531 -2.0241025 -380.12637 0 1656100 -380.12637 -380.12637 -0.11445642 -0.50082567 -0.21652056 0.37397697 -380.12637 0 1656200 -380.12637 -380.12637 -0.62065786 -0.25007118 -0.82620985 -0.78569256 -380.12637 0 1656300 -380.12637 -380.12637 -0.049030876 -0.097191403 0.051161901 -0.10106313 -380.12637 0 1656400 -380.12637 -380.12637 -0.038893044 -0.085356484 0.0061918678 -0.037514516 -380.12637 0 1656500 -380.12637 -380.12637 -0.0017329481 -0.0019219625 -0.0011461713 -0.0021307105 -380.12637 0 1656600 -380.12637 -380.12637 -9.1775449e-06 -1.0639705e-05 -8.9230292e-06 -7.9699005e-06 -380.12637 0 1656700 -380.12637 -380.12637 4.5192314e-09 1.1715887e-08 -7.0033917e-10 2.5421459e-09 -380.12637 0 1656746 -380.12637 -380.12637 -1.8247389e-09 8.9113295e-10 -4.5144209e-10 -5.9139076e-09 -380.12637 0 Loop time of 1.79565 on 1 procs for 1014 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.123793216 -380.12637369 -380.12637369 Force two-norm initial, final = 0.68021 5.66728e-12 Force max component initial, final = 0.582055 5.16225e-12 Final line search alpha, max atom move = 1 5.16225e-12 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5898 | 1.5898 | 1.5898 | 0.0 | 88.54 Neigh | 0.047194 | 0.047194 | 0.047194 | 0.0 | 2.63 Comm | 0.040561 | 0.040561 | 0.040561 | 0.0 | 2.26 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 0.06 Other | | 0.1168 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1656746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656746 -379.95361 -379.95361 41.575974 -455.76817 -122.83206 703.32815 -379.95361 0 1656800 -379.95729 -379.95729 8.1286126 -72.044925 128.76626 -32.335502 -379.95729 0 1656900 -379.95749 -379.95749 -5.7460508 -3.919958 2.3140136 -15.632208 -379.95749 0 1657000 -379.95749 -379.95749 0.6553487 1.4284914 0.84110132 -0.30354662 -379.95749 0 1657100 -379.9575 -379.9575 0.09540004 0.1062738 0.030473721 0.1494526 -379.9575 0 1657200 -379.9575 -379.9575 0.012890834 -0.0008807501 0.047911462 -0.0083582099 -379.9575 0 1657300 -379.9575 -379.9575 0.026953254 0.036516335 0.011252563 0.033090863 -379.9575 0 1657400 -379.9575 -379.9575 0.0029263569 0.0022444254 0.0037075496 0.0028270956 -379.9575 0 1657500 -379.9575 -379.9575 6.0793866e-05 0.00081767111 -0.00074342546 0.00010813595 -379.9575 0 1657600 -379.9575 -379.9575 1.1774084e-07 9.8106328e-08 1.2260109e-07 1.3251512e-07 -379.9575 0 1657700 -379.9575 -379.9575 -9.076857e-09 -5.2902291e-08 2.9389995e-08 -3.7182755e-09 -379.9575 0 1657800 -379.9575 -379.9575 1.2979124e-08 1.5952032e-08 6.5460508e-09 1.643929e-08 -379.9575 0 1657840 -379.9575 -379.9575 -6.6329593e-09 -9.3314632e-09 -1.7286849e-08 6.7194341e-09 -379.9575 0 Loop time of 1.98631 on 1 procs for 1094 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.953609563 -379.957495147 -379.957495147 Force two-norm initial, final = 0.76406 1.88378e-11 Force max component initial, final = 0.614214 1.50986e-11 Final line search alpha, max atom move = 1 1.50986e-11 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7343 | 1.7343 | 1.7343 | 0.0 | 87.31 Neigh | 0.076311 | 0.076311 | 0.076311 | 0.0 | 3.84 Comm | 0.045874 | 0.045874 | 0.045874 | 0.0 | 2.31 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0011868 | 0.0011868 | 0.0011868 | 0.0 | 0.06 Other | | 0.1284 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1657840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657840 -379.78303 -379.78303 83.849185 -420.18677 -39.013375 710.7477 -379.78303 0 1657900 -379.78784 -379.78784 -153.19319 -208.46738 -195.21644 -55.895736 -379.78784 0 1658000 -379.78803 -379.78803 -1.3184002 -1.2121758 -2.0375923 -0.70543257 -379.78803 0 1658100 -379.78803 -379.78803 -0.5862304 1.6576101 -2.5527839 -0.86351739 -379.78803 0 1658200 -379.78803 -379.78803 3.9494273 3.9892388 3.2263473 4.6326957 -379.78803 0 1658300 -379.78803 -379.78803 -0.0031198982 0.043523911 -0.033451654 -0.019431951 -379.78803 0 1658400 -379.78803 -379.78803 -0.0013867477 -0.0016034073 -0.0017107471 -0.00084608864 -379.78803 0 1658500 -379.78803 -379.78803 -1.0367389e-05 -4.5418029e-05 -2.3714512e-05 3.8030374e-05 -379.78803 0 1658600 -379.78803 -379.78803 -1.2935756e-08 -5.5689845e-08 -1.4794453e-07 1.6482711e-07 -379.78803 0 1658700 -379.78803 -379.78803 2.717462e-08 2.3474072e-08 1.9590177e-08 3.8459612e-08 -379.78803 0 1658708 -379.78803 -379.78803 -2.2093241e-09 4.3872976e-09 -6.1068595e-09 -4.9084105e-09 -379.78803 0 Loop time of 1.59927 on 1 procs for 868 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.783030543 -379.788031194 -379.788031194 Force two-norm initial, final = 0.753226 8.32472e-12 Force max component initial, final = 0.620827 5.33519e-12 Final line search alpha, max atom move = 1 5.33519e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3927 | 1.3927 | 1.3927 | 0.0 | 87.08 Neigh | 0.063438 | 0.063438 | 0.063438 | 0.0 | 3.97 Comm | 0.037609 | 0.037609 | 0.037609 | 0.0 | 2.35 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.01 Modify | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.06 Other | | 0.1044 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 1658708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658708 -379.6223 -379.6223 123.20389 -313.65564 -0.092015918 683.35931 -379.6223 0 1658800 -379.62764 -379.62764 -26.651608 -43.971009 -57.993218 22.009403 -379.62764 0 1658900 -379.6277 -379.6277 -2.4502399 -2.3252282 -1.532328 -3.4931636 -379.6277 0 1659000 -379.62771 -379.62771 0.17371636 -0.020459814 0.46978006 0.071828827 -379.62771 0 1659100 -379.62771 -379.62771 1.170822 1.5130956 0.52685681 1.4725137 -379.62771 0 1659200 -379.62771 -379.62771 0.015270534 0.028643881 0.026536829 -0.009369108 -379.62771 0 1659300 -379.62771 -379.62771 0.0052120005 0.0017312159 0.0035190596 0.010385726 -379.62771 0 1659400 -379.62771 -379.62771 0.098146566 0.0089257981 0.14047494 0.14503896 -379.62771 0 1659500 -379.62771 -379.62771 0.00034177447 0.00048870917 0.00037654551 0.00016006872 -379.62771 0 1659568 -379.62771 -379.62771 -4.7423377e-06 -4.7596853e-05 2.4850569e-05 8.5192717e-06 -379.62771 0 Loop time of 1.57936 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 = -379.622304525 -379.62770556 -379.62770556 Force two-norm initial, final = 0.692718 4.76634e-08 Force max component initial, final = 0.597101 4.16191e-08 Final line search alpha, max atom move = 1 4.16191e-08 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3739 | 1.3739 | 1.3739 | 0.0 | 86.99 Neigh | 0.065024 | 0.065024 | 0.065024 | 0.0 | 4.12 Comm | 0.03687 | 0.03687 | 0.03687 | 0.0 | 2.33 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.06 Other | | 0.1025 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 Neighbor list builds = 93 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1659568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659568 -379.47884 -379.47884 144.54776 -207.58706 -8.4828655 649.71319 -379.47884 0 1659600 -379.48328 -379.48328 -55.865791 42.450875 -95.291599 -114.75665 -379.48328 0 1659700 -379.48403 -379.48403 24.771447 14.454681 27.370042 32.489618 -379.48403 0 1659800 -379.48404 -379.48404 -1.3455803 -0.67675625 -7.1595568 3.7995721 -379.48404 0 1659900 -379.48404 -379.48404 0.019290816 -0.15735803 2.3721573 -2.1569269 -379.48404 0 1660000 -379.48404 -379.48404 -0.013969 -0.014040648 0.016257089 -0.044123442 -379.48404 0 1660100 -379.48404 -379.48404 -0.019609477 -0.024431801 -0.01769616 -0.01670047 -379.48404 0 1660200 -379.48404 -379.48404 0.00053894505 5.7344533e-05 -2.2515082e-05 0.0015820057 -379.48404 0 1660300 -379.48404 -379.48404 -6.6719343e-08 -2.6095174e-05 3.360928e-05 -7.7142645e-06 -379.48404 0 1660400 -379.48404 -379.48404 2.7366276e-08 -1.1069579e-07 9.7746598e-08 9.5048015e-08 -379.48404 0 1660500 -379.48404 -379.48404 8.722699e-10 1.0659078e-09 1.5890143e-09 -3.8112412e-11 -379.48404 0 1660513 -379.48404 -379.48404 -7.1107141e-10 1.8590395e-10 -5.205642e-10 -1.798554e-09 -379.48404 0 Loop time of 1.77016 on 1 procs for 945 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.478843478 -379.484041727 -379.484041727 Force two-norm initial, final = 0.631329 2.49603e-12 Force max component initial, final = 0.567937 1.57204e-12 Final line search alpha, max atom move = 1 1.57204e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5255 | 1.5255 | 1.5255 | 0.0 | 86.18 Neigh | 0.08668 | 0.08668 | 0.08668 | 0.0 | 4.90 Comm | 0.041647 | 0.041647 | 0.041647 | 0.0 | 2.35 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.02 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.06 Other | | 0.115 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 Neighbor list builds = 116 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660513 -379.35805 -379.35805 151.67121 -136.95559 -41.607054 633.57628 -379.35805 0 1660600 -379.36268 -379.36268 -21.234728 -30.443242 -32.344362 -0.91657867 -379.36268 0 1660700 -379.36274 -379.36274 -3.8065189 -3.1315511 -3.8784091 -4.4095964 -379.36274 0 1660800 -379.36275 -379.36275 -0.79663499 -1.1304249 -1.0919249 -0.16755513 -379.36275 0 1660900 -379.36275 -379.36275 0.14263759 0.10695393 0.11614992 0.20480891 -379.36275 0 1661000 -379.36275 -379.36275 -0.0024701691 -0.0042465387 -0.0087206713 0.0055567028 -379.36275 0 1661100 -379.36275 -379.36275 -0.00044730143 -0.00034280612 -0.00044943369 -0.00054966449 -379.36275 0 1661200 -379.36275 -379.36275 8.3869856e-05 6.1069873e-05 0.00024543205 -5.4892353e-05 -379.36275 0 1661300 -379.36275 -379.36275 -1.9863747e-07 -1.6210911e-07 -2.539299e-07 -1.798734e-07 -379.36275 0 1661358 -379.36275 -379.36275 1.2373711e-09 4.7471245e-09 4.3440377e-09 -5.3790488e-09 -379.36275 0 Loop time of 1.53843 on 1 procs for 845 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.358054258 -379.362747614 -379.362747614 Force two-norm initial, final = 0.596807 8.81409e-12 Force max component initial, final = 0.554092 4.70386e-12 Final line search alpha, max atom move = 1 4.70386e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3391 | 1.3391 | 1.3391 | 0.0 | 87.04 Neigh | 0.062125 | 0.062125 | 0.062125 | 0.0 | 4.04 Comm | 0.03565 | 0.03565 | 0.03565 | 0.0 | 2.32 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.06 Other | | 0.1004 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 1661358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661358 -379.26342 -379.26342 116.41878 -155.86264 -105.13499 610.25397 -379.26342 0 1661400 -379.26679 -379.26679 125.19265 201.44704 118.13412 55.996785 -379.26679 0 1661500 -379.26708 -379.26708 -10.692178 -19.037773 -7.2073079 -5.831455 -379.26708 0 1661600 -379.26708 -379.26708 -0.31127323 3.4330516 -0.79225416 -3.5746171 -379.26708 0 1661700 -379.26708 -379.26708 -0.17400912 -0.050441943 -0.14431586 -0.32726956 -379.26708 0 1661800 -379.26708 -379.26708 0.082904649 0.10251417 0.061020491 0.085179283 -379.26708 0 1661900 -379.26708 -379.26708 0.15103071 0.29516663 0.064777252 0.09314826 -379.26708 0 1662000 -379.26708 -379.26708 0.18141515 0.17184269 0.015713164 0.35668958 -379.26708 0 1662100 -379.26708 -379.26708 -0.06422376 -0.15422195 0.03978128 -0.078230614 -379.26708 0 1662200 -379.26708 -379.26708 -0.042674414 -0.058393215 -0.014016624 -0.055613403 -379.26708 0 1662300 -379.26708 -379.26708 -0.00073284092 -0.0021520761 -0.00084171256 0.00079526589 -379.26708 0 1662400 -379.26708 -379.26708 -3.8323271e-05 -4.3160466e-05 -0.00015761408 8.5804732e-05 -379.26708 0 1662500 -379.26708 -379.26708 2.9842389e-08 2.8287069e-08 3.6760625e-08 2.4479472e-08 -379.26708 0 1662568 -379.26708 -379.26708 -2.2795315e-09 -1.1311648e-09 -1.5338324e-09 -4.1735972e-09 -379.26708 0 Loop time of 2.24541 on 1 procs for 1210 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.263419835 -379.267080809 -379.267080809 Force two-norm initial, final = 0.577416 6.5955e-12 Force max component initial, final = 0.533964 3.65137e-12 Final line search alpha, max atom move = 1 3.65137e-12 Iterations, force evaluations = 1210 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9683 | 1.9683 | 1.9683 | 0.0 | 87.66 Neigh | 0.074317 | 0.074317 | 0.074317 | 0.0 | 3.31 Comm | 0.051904 | 0.051904 | 0.051904 | 0.0 | 2.31 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.01 Modify | 0.0012603 | 0.0012603 | 0.0012603 | 0.0 | 0.06 Other | | 0.1494 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35843 ave 35843 max 35843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35843 Ave neighs/atom = 308.991 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 : 1662568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662568 -379.19384 -379.19384 -2.4388758 -352.71421 -168.02868 513.42627 -379.19384 0 1662600 -379.19542 -379.19542 -58.312671 -24.301494 7.0232889 -157.65981 -379.19542 0 1662700 -379.19578 -379.19578 7.9831062 -7.5118383 6.9783555 24.482801 -379.19578 0 1662800 -379.19581 -379.19581 -10.423783 -2.5867533 -3.5913585 -25.093238 -379.19581 0 1662900 -379.19581 -379.19581 3.8580383 3.269384 3.5754145 4.7293166 -379.19581 0 1663000 -379.19581 -379.19581 -0.40531582 -1.0124235 0.84270672 -1.0462307 -379.19581 0 1663100 -379.19581 -379.19581 0.19393962 0.37372031 0.13331553 0.074783012 -379.19581 0 1663200 -379.19581 -379.19581 0.013199669 0.017105902 0.00028095357 0.02221215 -379.19581 0 1663300 -379.19581 -379.19581 7.5343634e-05 0.0073137008 -0.0037479637 -0.0033397062 -379.19581 0 1663400 -379.19581 -379.19581 2.2730053e-06 2.6288744e-06 1.8862373e-06 2.3039042e-06 -379.19581 0 1663471 -379.19581 -379.19581 -3.2577489e-07 -3.8834975e-06 -2.8617852e-06 5.7679581e-06 -379.19581 0 Loop time of 1.71771 on 1 procs for 903 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.193840312 -379.195813035 -379.195813035 Force two-norm initial, final = 0.57249 6.59866e-09 Force max component initial, final = 0.449445 5.04793e-09 Final line search alpha, max atom move = 1 5.04793e-09 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4055 | 1.4055 | 1.4055 | 0.0 | 81.82 Neigh | 0.16123 | 0.16123 | 0.16123 | 0.0 | 9.39 Comm | 0.044088 | 0.044088 | 0.044088 | 0.0 | 2.57 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.06 Other | | 0.1057 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 Neighbor list builds = 226 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663471 -379.1441 -379.1441 -117.51749 -540.2814 -174.14393 361.87286 -379.1441 0 1663500 -379.14472 -379.14472 -4.0896333 -0.3662339 -0.62260668 -11.280059 -379.14472 0 1663600 -379.14484 -379.14484 6.01573 8.7396583 9.1371305 0.17040132 -379.14484 0 1663700 -379.14484 -379.14484 -0.39707875 -1.1257049 -1.7793569 1.7138256 -379.14484 0 1663800 -379.14484 -379.14484 2.0574772 2.48298 2.8196088 0.86984259 -379.14484 0 1663900 -379.14484 -379.14484 -0.011621016 -0.037382151 -0.021604254 0.024123357 -379.14484 0 1664000 -379.14484 -379.14484 0.0017922393 0.016414278 0.0010059581 -0.012043518 -379.14484 0 1664100 -379.14484 -379.14484 -0.0019944068 -0.0023723111 -0.0017079908 -0.0019029184 -379.14484 0 1664200 -379.14484 -379.14484 1.8096693e-07 2.0927925e-06 -1.8050616e-06 2.5516988e-07 -379.14484 0 1664300 -379.14484 -379.14484 7.8727908e-09 2.1873757e-08 -1.5293377e-07 1.5467839e-07 -379.14484 0 1664338 -379.14484 -379.14484 9.6581159e-09 8.4398878e-09 6.0728024e-09 1.4461657e-08 -379.14484 0 Loop time of 1.60361 on 1 procs for 867 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.144095829 -379.14484224 -379.14484224 Force two-norm initial, final = 0.591268 1.74218e-11 Force max component initial, final = 0.473075 1.26589e-11 Final line search alpha, max atom move = 1 1.26589e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3694 | 1.3694 | 1.3694 | 0.0 | 85.39 Neigh | 0.091296 | 0.091296 | 0.091296 | 0.0 | 5.69 Comm | 0.038654 | 0.038654 | 0.038654 | 0.0 | 2.41 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.02 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.06 Other | | 0.1031 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 Neighbor list builds = 130 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 : 1664338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664338 -379.11347 -379.11347 -107.33251 -418.74681 -130.46913 227.21839 -379.11347 0 1664400 -379.11371 -379.11371 0.0033783636 16.878492 18.081404 -34.949761 -379.11371 0 1664500 -379.11374 -379.11374 -1.4675943 4.2928713 -7.2404635 -1.4551907 -379.11374 0 1664600 -379.11374 -379.11374 -1.3299702 -1.6565145 -4.0519911 1.7185949 -379.11374 0 1664700 -379.11374 -379.11374 -0.10086034 0.61696655 -2.0524964 1.1329489 -379.11374 0 1664800 -379.11374 -379.11374 -0.065796557 -0.18340897 -0.10215474 0.088174043 -379.11374 0 1664900 -379.11374 -379.11374 0.064497938 0.063617028 0.032040223 0.097836563 -379.11374 0 1665000 -379.11374 -379.11374 0.0025438674 -0.0081380934 -0.0029951041 0.0187648 -379.11374 0 1665100 -379.11374 -379.11374 -1.5413377e-07 2.7270834e-06 -2.1597121e-07 -2.9735135e-06 -379.11374 0 1665200 -379.11374 -379.11374 -4.1027119e-08 -6.537954e-08 1.1649631e-08 -6.9351449e-08 -379.11374 0 1665266 -379.11374 -379.11374 1.3414816e-09 2.3597486e-09 5.3044272e-10 1.1342533e-09 -379.11374 0 Loop time of 1.68267 on 1 procs for 928 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.113474897 -379.113739406 -379.113739406 Force two-norm initial, final = 0.433208 5.00494e-12 Force max component initial, final = 0.366682 2.06682e-12 Final line search alpha, max atom move = 1 2.06682e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.458 | 1.458 | 1.458 | 0.0 | 86.65 Neigh | 0.072768 | 0.072768 | 0.072768 | 0.0 | 4.32 Comm | 0.039543 | 0.039543 | 0.039543 | 0.0 | 2.35 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.06 Other | | 0.1112 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 1665266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665266 -379.10436 -379.10436 -32.16981 -120.73717 -54.430631 78.658372 -379.10436 0 1665300 -379.1044 -379.1044 3.079282 1.0537357 8.9600645 -0.77595431 -379.1044 0 1665400 -379.10441 -379.10441 4.3405859 0.73119426 5.5747614 6.715802 -379.10441 0 1665500 -379.10442 -379.10442 -0.046652061 -1.2834239 0.18846254 0.95500518 -379.10442 0 1665600 -379.10442 -379.10442 -0.075695623 -0.34078757 -0.44003396 0.55373466 -379.10442 0 1665700 -379.10442 -379.10442 0.57905756 0.08503257 0.82039985 0.83174026 -379.10442 0 1665800 -379.10442 -379.10442 -0.069319218 -0.19754787 0.06237708 -0.072786866 -379.10442 0 1665878 -379.10442 -379.10442 -0.014915553 -0.067811779 0.046141378 -0.023076258 -379.10442 0 Loop time of 1.13684 on 1 procs for 612 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.104358952 -379.104416172 -379.104416172 Force two-norm initial, final = 0.135386 0.00011363 Force max component initial, final = 0.105726 5.93844e-05 Final line search alpha, max atom move = 1 5.93844e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97545 | 0.97545 | 0.97545 | 0.0 | 85.80 Neigh | 0.05963 | 0.05963 | 0.05963 | 0.0 | 5.25 Comm | 0.027339 | 0.027339 | 0.027339 | 0.0 | 2.40 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.06 Other | | 0.07366 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5946 ave 5946 max 5946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 80 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 : 1665878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665878 -379.11769 -379.11769 50.606783 217.95171 32.02931 -98.160667 -379.11769 0 1665900 -379.11775 -379.11775 -6.6653892 -6.9522778 -6.4769366 -6.5669533 -379.11775 0 1666000 -379.11777 -379.11777 -4.2475002 -4.3750838 -3.8120497 -4.555367 -379.11777 0 1666100 -379.11777 -379.11777 -0.75137204 -0.78952999 -0.15967787 -1.3049083 -379.11777 0 1666200 -379.11777 -379.11777 0.045122909 0.36531512 -0.15021216 -0.07973423 -379.11777 0 1666300 -379.11777 -379.11777 -0.39123676 -0.39965208 -0.45248494 -0.32157327 -379.11777 0 1666400 -379.11777 -379.11777 0.0090694609 0.014935935 0.016799259 -0.004526811 -379.11777 0 1666500 -379.11777 -379.11777 -0.00022395321 -0.00053439255 -0.0005774242 0.00043995712 -379.11777 0 1666600 -379.11777 -379.11777 8.1117849e-08 2.2700167e-08 7.933148e-08 1.413219e-07 -379.11777 0 1666700 -379.11777 -379.11777 8.4201567e-09 -2.3533019e-09 2.7189904e-08 4.2386788e-10 -379.11777 0 1666713 -379.11777 -379.11777 -6.1253048e-08 -9.8221464e-08 4.1504927e-08 -1.2704261e-07 -379.11777 0 Loop time of 1.46098 on 1 procs for 835 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.117685321 -379.117771529 -379.117771529 Force two-norm initial, final = 0.211656 1.47077e-10 Force max component initial, final = 0.190854 1.11259e-10 Final line search alpha, max atom move = 1 1.11259e-10 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3003 | 1.3003 | 1.3003 | 0.0 | 89.00 Neigh | 0.028216 | 0.028216 | 0.028216 | 0.0 | 1.93 Comm | 0.033051 | 0.033051 | 0.033051 | 0.0 | 2.26 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.06 Other | | 0.09829 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 1666713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666713 -379.15259 -379.15259 94.621478 477.93591 104.66267 -298.73415 -379.15259 0 1666800 -379.15303 -379.15303 -1.4437914 -5.0170961 -2.9751851 3.660907 -379.15303 0 1666900 -379.15304 -379.15304 -0.72540453 0.073717532 0.13733154 -2.3872627 -379.15304 0 1667000 -379.15304 -379.15304 -0.88319607 -1.228553 -1.0933865 -0.32764868 -379.15304 0 1667100 -379.15304 -379.15304 0.29813845 0.31227145 0.27995042 0.30219347 -379.15304 0 1667200 -379.15304 -379.15304 -0.01297565 0.020296503 3.3159215e-05 -0.059256613 -379.15304 0 1667300 -379.15304 -379.15304 0.0018814004 -0.045896668 0.099621027 -0.048080158 -379.15304 0 1667400 -379.15304 -379.15304 0.0054622738 -0.0073563213 0.0052102128 0.01853293 -379.15304 0 1667500 -379.15304 -379.15304 0.00016391005 -0.00044875069 0.00050197199 0.00043850883 -379.15304 0 1667600 -379.15304 -379.15304 2.2368758e-06 1.672982e-05 -2.3279031e-06 -7.6912897e-06 -379.15304 0 1667700 -379.15304 -379.15304 9.3987845e-08 -1.8452976e-07 3.0315518e-07 1.6333811e-07 -379.15304 0 1667746 -379.15304 -379.15304 1.340893e-08 -1.3690418e-08 4.5197374e-08 8.719834e-09 -379.15304 0 Loop time of 1.82887 on 1 procs for 1033 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.152591987 -379.153035697 -379.153035697 Force two-norm initial, final = 0.50302 1.72586e-10 Force max component initial, final = 0.418517 3.95779e-11 Final line search alpha, max atom move = 1 3.95779e-11 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.62 | 1.62 | 1.62 | 0.0 | 88.58 Neigh | 0.042618 | 0.042618 | 0.042618 | 0.0 | 2.33 Comm | 0.041915 | 0.041915 | 0.041915 | 0.0 | 2.29 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.001128 | 0.001128 | 0.001128 | 0.0 | 0.06 Other | | 0.123 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1667746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667746 -379.20799 -379.20799 45.58446 520.5782 143.77716 -527.60198 -379.20799 0 1667800 -379.20925 -379.20925 -32.992723 -8.3451918 -23.447087 -67.185889 -379.20925 0 1667900 -379.20942 -379.20942 4.3302563 6.7409208 11.368925 -5.1190766 -379.20942 0 1668000 -379.20942 -379.20942 -2.278932 -0.86055952 -2.1190952 -3.8571412 -379.20942 0 1668100 -379.20942 -379.20942 0.60033739 0.46017479 0.54752136 0.79331602 -379.20942 0 1668200 -379.20943 -379.20943 0.069161343 -0.049760977 1.1363287 -0.87908371 -379.20943 0 1668300 -379.20943 -379.20943 0.044508376 -0.025641758 0.060885195 0.098281689 -379.20943 0 1668400 -379.20943 -379.20943 -0.0008119635 -0.0037785379 0.00020869576 0.0011339516 -379.20943 0 1668500 -379.20943 -379.20943 -0.0014842391 0.0011928108 0.0010840926 -0.0067296207 -379.20943 0 1668600 -379.20943 -379.20943 -4.9987216e-06 -6.8292268e-06 -6.4025918e-06 -1.7643463e-06 -379.20943 0 1668630 -379.20943 -379.20943 2.8365188e-08 3.6198181e-07 -1.9022258e-07 -8.6663664e-08 -379.20943 0 Loop time of 1.5822 on 1 procs for 884 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.207987085 -379.209425141 -379.209425141 Force two-norm initial, final = 0.664263 3.77279e-10 Force max component initial, final = 0.461995 3.16819e-10 Final line search alpha, max atom move = 1 3.16819e-10 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3599 | 1.3599 | 1.3599 | 0.0 | 85.95 Neigh | 0.080374 | 0.080374 | 0.080374 | 0.0 | 5.08 Comm | 0.038348 | 0.038348 | 0.038348 | 0.0 | 2.42 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.06 Other | | 0.1024 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35818 ave 35818 max 35818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35818 Ave neighs/atom = 308.776 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 : 1668630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668630 -379.2868 -379.2868 -133.4526 258.52089 138.84366 -797.72235 -379.2868 0 1668700 -379.28997 -379.28997 -108.74225 -92.31765 -149.96314 -83.945957 -379.28997 0 1668800 -379.29056 -379.29056 -3.856232 -6.2227611 -4.9170438 -0.42889116 -379.29056 0 1668900 -379.29057 -379.29057 4.361975 7.1808931 8.8522943 -2.9472625 -379.29057 0 1669000 -379.29057 -379.29057 -0.084472577 -0.1812542 0.0045929259 -0.07675646 -379.29057 0 1669100 -379.29057 -379.29057 0.18985108 0.15022615 -0.31668606 0.73601315 -379.29057 0 1669200 -379.29057 -379.29057 -0.040334888 -0.17158448 -0.0048217858 0.055401601 -379.29057 0 1669300 -379.29057 -379.29057 -0.0032943217 -0.0014433875 -0.0031096541 -0.0053299235 -379.29057 0 1669400 -379.29057 -379.29057 -1.7228163e-05 -2.4305096e-05 -4.4651127e-06 -2.291428e-05 -379.29057 0 1669500 -379.29057 -379.29057 -8.9759417e-07 -4.5835181e-07 -1.3175726e-06 -9.1685806e-07 -379.29057 0 1669600 -379.29057 -379.29057 -5.8779662e-09 -3.3584631e-09 -3.7325223e-09 -1.0542913e-08 -379.29057 0 1669700 -379.29057 -379.29057 2.004736e-08 -1.8148584e-08 1.9375441e-08 5.8915222e-08 -379.29057 0 1669744 -379.29057 -379.29057 1.4634453e-09 3.3947591e-11 6.2170348e-10 3.7346847e-09 -379.29057 0 Loop time of 2.08938 on 1 procs for 1114 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.28679728 -379.290571069 -379.290571069 Force two-norm initial, final = 0.753856 4.22266e-12 Force max component initial, final = 0.69841 3.27053e-12 Final line search alpha, max atom move = 1 3.27053e-12 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7145 | 1.7145 | 1.7145 | 0.0 | 82.06 Neigh | 0.18934 | 0.18934 | 0.18934 | 0.0 | 9.06 Comm | 0.053352 | 0.053352 | 0.053352 | 0.0 | 2.55 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.0012062 | 0.0012062 | 0.0012062 | 0.0 | 0.06 Other | | 0.1307 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 252 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669744 -379.39687 -379.39687 -285.69201 37.895379 88.25237 -983.22379 -379.39687 0 1669800 -379.40256 -379.40256 20.520564 -28.219285 -22.751851 112.53283 -379.40256 0 1669900 -379.40286 -379.40286 2.4496732 1.8975121 3.1812092 2.2702982 -379.40286 0 1670000 -379.40287 -379.40287 0.24608083 1.0717709 1.5057836 -1.8393121 -379.40287 0 1670100 -379.40287 -379.40287 0.018296526 -0.39534197 -0.072484372 0.52271592 -379.40287 0 1670200 -379.40287 -379.40287 0.00080232366 0.00056915179 0.0010188389 0.00081898029 -379.40287 0 1670300 -379.40287 -379.40287 -3.0849712e-05 -6.6439712e-05 -1.8451032e-05 -7.6583909e-06 -379.40287 0 1670400 -379.40287 -379.40287 4.4436824e-07 -8.2880533e-07 2.2057965e-06 -4.3886438e-08 -379.40287 0 1670500 -379.40287 -379.40287 -1.6952859e-08 -9.5428872e-09 -1.940642e-08 -2.1909269e-08 -379.40287 0 1670550 -379.40287 -379.40287 -1.6950696e-09 -1.6613275e-09 -2.1227223e-09 -1.301159e-09 -379.40287 0 Loop time of 1.42409 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 = -379.396869757 -379.402868951 -379.402868951 Force two-norm initial, final = 0.882245 3.96053e-12 Force max component initial, final = 0.860444 1.85644e-12 Final line search alpha, max atom move = 1 1.85644e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.222 | 1.222 | 1.222 | 0.0 | 85.81 Neigh | 0.074099 | 0.074099 | 0.074099 | 0.0 | 5.20 Comm | 0.034511 | 0.034511 | 0.034511 | 0.0 | 2.42 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.06 Other | | 0.09248 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 Neighbor list builds = 106 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1670550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670550 -379.5396 -379.5396 -309.88254 36.974109 38.546941 -1005.1687 -379.5396 0 1670600 -379.54547 -379.54547 -28.458076 -14.289961 -20.593751 -50.490516 -379.54547 0 1670700 -379.54573 -379.54573 -13.825873 -17.995148 -0.36186526 -23.120605 -379.54573 0 1670800 -379.5458 -379.5458 -17.043626 -9.1943371 -26.671395 -15.265147 -379.5458 0 1670900 -379.54586 -379.54586 0.20811834 0.98325259 0.16176349 -0.52066105 -379.54586 0 1671000 -379.54587 -379.54587 -0.4470747 -0.41386178 -0.33213765 -0.59522469 -379.54587 0 1671100 -379.54587 -379.54587 -0.19451897 -0.22659487 0.030889428 -0.38785149 -379.54587 0 1671200 -379.54587 -379.54587 0.012086014 0.028917916 0.015305369 -0.0079652437 -379.54587 0 1671300 -379.54587 -379.54587 -0.00048642641 -7.1739344e-05 -0.00084590294 -0.00054163696 -379.54587 0 1671400 -379.54587 -379.54587 -6.9472433e-06 -6.5534372e-06 -5.2027592e-06 -9.0855336e-06 -379.54587 0 1671500 -379.54587 -379.54587 5.7964626e-08 5.8499168e-08 4.2171033e-07 -3.0631561e-07 -379.54587 0 1671600 -379.54587 -379.54587 -9.0442237e-10 -1.1502438e-09 4.9434353e-09 -6.5064587e-09 -379.54587 0 1671631 -379.54587 -379.54587 -3.1658501e-09 -7.3583588e-09 -1.5734506e-09 -5.6574094e-10 -379.54587 0 Loop time of 2.05627 on 1 procs for 1081 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.539604345 -379.54586577 -379.54586577 Force two-norm initial, final = 0.905277 6.7643e-12 Force max component initial, final = 0.879147 6.43208e-12 Final line search alpha, max atom move = 1 6.43208e-12 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6839 | 1.6839 | 1.6839 | 0.0 | 81.89 Neigh | 0.18839 | 0.18839 | 0.18839 | 0.0 | 9.16 Comm | 0.052686 | 0.052686 | 0.052686 | 0.0 | 2.56 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.0011401 | 0.0011401 | 0.0011401 | 0.0 | 0.06 Other | | 0.1299 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35898 ave 35898 max 35898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35898 Ave neighs/atom = 309.466 Neighbor list builds = 259 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1671631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671631 -379.70649 -379.70649 -255.90664 153.61588 13.208426 -934.54422 -379.70649 0 1671700 -379.71204 -379.71204 -18.368245 -1.9399413 -19.422715 -33.742077 -379.71204 0 1671800 -379.71208 -379.71208 -3.0599394 -3.0215572 -5.7958318 -0.3624293 -379.71208 0 1671900 -379.71208 -379.71208 -0.14379862 -1.6600281 -0.61621031 1.8448426 -379.71208 0 1672000 -379.71208 -379.71208 -1.2962845 -0.73789063 0.78213938 -3.9331022 -379.71208 0 1672100 -379.71208 -379.71208 0.5821289 0.75630259 0.54125004 0.44883406 -379.71208 0 1672200 -379.71208 -379.71208 -2.9192139 -1.3370815 -3.7448329 -3.6757273 -379.71208 0 1672300 -379.71208 -379.71208 -0.13504305 -0.14006706 -0.076867525 -0.18819456 -379.71208 0 1672400 -379.71208 -379.71208 0.017767634 -0.045312924 0.070678103 0.027937724 -379.71208 0 1672500 -379.71208 -379.71208 0.02257731 -0.012239455 -0.0074990379 0.087470424 -379.71208 0 1672600 -379.71208 -379.71208 0.013572997 0.015641813 0.0051585895 0.019918589 -379.71208 0 1672700 -379.71208 -379.71208 0.00027904485 0.0036383893 0.0017623525 -0.0045636072 -379.71208 0 1672800 -379.71208 -379.71208 7.7531259e-08 6.0386867e-07 -4.1691069e-07 4.5635794e-08 -379.71208 0 1672899 -379.71208 -379.71208 -3.4310754e-09 -5.1031646e-09 -2.9257602e-09 -2.2643012e-09 -379.71208 0 Loop time of 2.21442 on 1 procs for 1268 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.706491019 -379.712078006 -379.712078006 Force two-norm initial, final = 0.85862 8.6995e-12 Force max component initial, final = 0.816978 4.45882e-12 Final line search alpha, max atom move = 1 4.45882e-12 Iterations, force evaluations = 1268 2536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9628 | 1.9628 | 1.9628 | 0.0 | 88.64 Neigh | 0.049264 | 0.049264 | 0.049264 | 0.0 | 2.22 Comm | 0.050896 | 0.050896 | 0.050896 | 0.0 | 2.30 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.01 Modify | 0.0012875 | 0.0012875 | 0.0012875 | 0.0 | 0.06 Other | | 0.1499 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1672899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672899 -379.88611 -379.88611 -186.7336 300.68669 0.49498876 -861.38249 -379.88611 0 1672900 -379.88632 -379.88632 231.18121 325.49813 215.10122 152.94427 -379.88632 0 1673000 -379.89096 -379.89096 29.894609 19.498004 49.325011 20.860811 -379.89096 0 1673100 -379.89102 -379.89102 3.4630668 -0.46092406 5.2410389 5.6090856 -379.89102 0 1673200 -379.89102 -379.89102 5.3381075 2.2937874 5.1940976 8.5264373 -379.89102 0 1673300 -379.89102 -379.89102 -0.71551603 -0.73501924 -0.069483194 -1.3420456 -379.89102 0 1673400 -379.89102 -379.89102 -0.12530809 0.014613556 -0.076986698 -0.31355114 -379.89102 0 1673500 -379.89102 -379.89102 -0.027887851 -0.0023074565 -0.10568036 0.024324264 -379.89102 0 1673600 -379.89102 -379.89102 -0.0059658655 -0.015843025 0.0032907024 -0.0053452741 -379.89102 0 1673700 -379.89102 -379.89102 -0.00059532997 -0.00064249895 -0.00086150281 -0.00028198813 -379.89102 0 1673800 -379.89102 -379.89102 -6.4539081e-07 -4.614637e-07 -5.8843275e-07 -8.8627598e-07 -379.89102 0 1673843 -379.89102 -379.89102 3.6713056e-08 6.2839882e-08 3.8138134e-08 9.1611506e-09 -379.89102 0 Loop time of 1.68873 on 1 procs for 944 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.886107448 -379.891017552 -379.891017552 Force two-norm initial, final = 0.830016 6.47927e-11 Force max component initial, final = 0.75276 5.48871e-11 Final line search alpha, max atom move = 1 5.48871e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4671 | 1.4671 | 1.4671 | 0.0 | 86.87 Neigh | 0.066589 | 0.066589 | 0.066589 | 0.0 | 3.94 Comm | 0.040269 | 0.040269 | 0.040269 | 0.0 | 2.38 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.06 Other | | 0.1136 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35938 ave 35938 max 35938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35938 Ave neighs/atom = 309.81 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 : 1673843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673843 -380.06719 -380.06719 -138.45359 415.10105 17.140724 -847.60254 -380.06719 0 1673900 -380.07153 -380.07153 -23.061542 -14.206269 -81.762289 26.783933 -380.07153 0 1674000 -380.0716 -380.0716 -6.9126988 -4.0755353 -6.6394273 -10.023134 -380.0716 0 1674100 -380.07161 -380.07161 0.56402128 1.7658765 1.4135933 -1.487406 -380.07161 0 1674200 -380.07161 -380.07161 -0.16504428 -0.081305577 -0.031923131 -0.38190413 -380.07161 0 1674300 -380.07161 -380.07161 0.12545699 0.24612515 -0.27350836 0.40375417 -380.07161 0 1674400 -380.07161 -380.07161 -0.0025717186 -0.009451065 -0.011055348 0.012791257 -380.07161 0 1674500 -380.07161 -380.07161 -2.253642e-05 -5.8801098e-05 2.1437919e-05 -3.0246081e-05 -380.07161 0 1674600 -380.07161 -380.07161 -2.3768357e-06 -1.5943914e-05 1.4453092e-05 -5.6396853e-06 -380.07161 0 1674700 -380.07161 -380.07161 -8.4803558e-09 -1.2033025e-08 -2.803047e-09 -1.0604996e-08 -380.07161 0 1674745 -380.07161 -380.07161 9.9985143e-09 2.090236e-08 -1.2634609e-09 1.0356644e-08 -380.07161 0 Loop time of 1.63808 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 = -380.067191391 -380.071606745 -380.071606745 Force two-norm initial, final = 0.854492 2.09475e-11 Force max component initial, final = 0.740551 1.82527e-11 Final line search alpha, max atom move = 1 1.82527e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4285 | 1.4285 | 1.4285 | 0.0 | 87.20 Neigh | 0.058457 | 0.058457 | 0.058457 | 0.0 | 3.57 Comm | 0.039161 | 0.039161 | 0.039161 | 0.0 | 2.39 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.06 Other | | 0.1108 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 1674745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674745 -380.2397 -380.2397 -143.51489 418.08714 69.808392 -918.44021 -380.2397 0 1674800 -380.24363 -380.24363 19.236736 27.52234 17.958696 12.229171 -380.24363 0 1674900 -380.24376 -380.24376 2.2145802 2.6954775 3.9215656 0.026697325 -380.24376 0 1675000 -380.24377 -380.24377 0.051417965 0.024247794 0.09225927 0.037746831 -380.24377 0 1675049 -380.24377 -380.24377 -0.077236835 -0.18238015 0.011318005 -0.060648357 -380.24377 0 Loop time of 0.623586 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 = -380.239703698 -380.243767149 -380.243767149 Force two-norm initial, final = 0.9079 0.000172922 Force max component initial, final = 0.802323 0.000159239 Final line search alpha, max atom move = 1 0.000159239 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49297 | 0.49297 | 0.49297 | 0.0 | 79.05 Neigh | 0.074001 | 0.074001 | 0.074001 | 0.0 | 11.87 Comm | 0.016881 | 0.016881 | 0.016881 | 0.0 | 2.71 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.06 Other | | 0.03933 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 1675049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675049 -380.3956 -380.3956 -204.73687 234.08075 103.85627 -952.14763 -380.3956 0 1675100 -380.3988 -380.3988 2.9353308 3.0082114 31.134182 -25.336401 -380.3988 0 1675200 -380.39889 -380.39889 0.75410009 -0.33284869 3.170548 -0.57539898 -380.39889 0 1675300 -380.39889 -380.39889 0.42865297 1.6688058 2.1652927 -2.5481396 -380.39889 0 1675400 -380.39889 -380.39889 -0.26556058 -0.04201037 -0.20749351 -0.54717784 -380.39889 0 1675500 -380.39889 -380.39889 -0.18401099 -0.17902836 -0.21709322 -0.1559114 -380.39889 0 1675600 -380.39889 -380.39889 8.3954962e-05 -0.00075624301 0.00075261236 0.00025549553 -380.39889 0 1675700 -380.39889 -380.39889 1.3869763e-08 1.6076243e-07 -7.8591066e-08 -4.0562079e-08 -380.39889 0 1675775 -380.39889 -380.39889 -4.0375716e-09 -5.0714666e-09 -5.3327375e-10 -6.5079745e-09 -380.39889 0 Loop time of 1.30136 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 = -380.395596834 -380.39888817 -380.39888817 Force two-norm initial, final = 0.880419 1.39044e-11 Force max component initial, final = 0.831667 5.6864e-12 Final line search alpha, max atom move = 1 5.6864e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1286 | 1.1286 | 1.1286 | 0.0 | 86.72 Neigh | 0.053691 | 0.053691 | 0.053691 | 0.0 | 4.13 Comm | 0.031507 | 0.031507 | 0.031507 | 0.0 | 2.42 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.06 Other | | 0.08668 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35990 ave 35990 max 35990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35990 Ave neighs/atom = 310.259 Neighbor list builds = 80 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675775 -380.52775 -380.52775 -275.53117 -77.766523 110.58956 -859.41654 -380.52775 0 1675800 -380.52976 -380.52976 28.241624 22.324922 152.60517 -90.205218 -380.52976 0 1675900 -380.52993 -380.52993 3.9559124 -4.209723 -20.968024 37.045484 -380.52993 0 1676000 -380.52994 -380.52994 -0.88011863 -2.7793939 2.1695722 -2.0305342 -380.52994 0 1676100 -380.52994 -380.52994 0.012624767 0.038921839 0.00082353662 -0.0018710752 -380.52994 0 1676200 -380.52994 -380.52994 0.0017596755 0.0026493694 0.0010487501 0.001580907 -380.52994 0 1676300 -380.52994 -380.52994 8.9082804e-05 7.361509e-05 0.00010997907 8.3654251e-05 -380.52994 0 1676400 -380.52994 -380.52994 5.9156195e-08 -8.5477777e-08 2.729483e-07 -1.0001936e-08 -380.52994 0 1676441 -380.52994 -380.52994 -9.1502101e-09 1.2812769e-08 -1.8459661e-08 -2.1803738e-08 -380.52994 0 Loop time of 1.19808 on 1 procs for 666 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.527753309 -380.529941385 -380.529941385 Force two-norm initial, final = 0.773691 1.14111e-10 Force max component initial, final = 0.750567 2.6188e-11 Final line search alpha, max atom move = 1 2.6188e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0199 | 1.0199 | 1.0199 | 0.0 | 85.13 Neigh | 0.069796 | 0.069796 | 0.069796 | 0.0 | 5.83 Comm | 0.029533 | 0.029533 | 0.029533 | 0.0 | 2.46 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.06 Other | | 0.07793 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36018 ave 36018 max 36018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36018 Ave neighs/atom = 310.5 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 : 1676441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676441 -380.63135 -380.63135 -333.44665 -401.85487 110.4171 -708.90218 -380.63135 0 1676500 -380.63259 -380.63259 15.217577 16.223483 55.713807 -26.284561 -380.63259 0 1676600 -380.6327 -380.6327 8.3803677 4.6579602 -3.5424318 24.025575 -380.6327 0 1676700 -380.63271 -380.63271 -10.763197 -12.61251 -9.9513112 -9.7257707 -380.63271 0 1676800 -380.63271 -380.63271 -0.50991147 -0.59224819 -0.5236065 -0.41387972 -380.63271 0 1676900 -380.63271 -380.63271 0.10494194 0.12213398 0.08402425 0.10866759 -380.63271 0 1676994 -380.63271 -380.63271 -0.011196335 6.4366563e-05 -0.046627075 0.012973702 -380.63271 0 Loop time of 1.12547 on 1 procs for 553 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.631354571 -380.632708524 -380.632708524 Force two-norm initial, final = 0.72643 4.23526e-05 Force max component initial, final = 0.619006 4.06967e-05 Final line search alpha, max atom move = 1 4.06967e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84798 | 0.84798 | 0.84798 | 0.0 | 75.34 Neigh | 0.17849 | 0.17849 | 0.17849 | 0.0 | 15.86 Comm | 0.032244 | 0.032244 | 0.032244 | 0.0 | 2.86 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.05 Other | | 0.06602 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36066 ave 36066 max 36066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36066 Ave neighs/atom = 310.914 Neighbor list builds = 246 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1676994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676994 -380.70523 -380.70523 -326.37423 -606.07126 153.53909 -526.59053 -380.70523 0 1677000 -380.70568 -380.70568 231.66197 112.18828 352.73059 230.06705 -380.70568 0 1677100 -380.70599 -380.70599 9.8088852 -15.514371 25.569843 19.371183 -380.70599 0 1677200 -380.706 -380.706 0.69526485 0.68365704 0.95016464 0.45197288 -380.706 0 1677300 -380.706 -380.706 -0.078752561 -0.081724034 -0.086518824 -0.068014823 -380.706 0 1677400 -380.706 -380.706 -0.00159141 0.0014342139 -0.0037200184 -0.0024884255 -380.706 0 1677500 -380.706 -380.706 -0.0013129504 -0.0014929335 -0.00019225652 -0.0022536611 -380.706 0 1677600 -380.706 -380.706 -1.8797465e-05 -7.1458198e-05 2.325903e-05 -8.1932275e-06 -380.706 0 1677700 -380.706 -380.706 2.9941503e-06 2.9364289e-06 2.9290468e-06 3.1169753e-06 -380.706 0 1677776 -380.706 -380.706 -2.0490155e-08 -9.160705e-08 -7.4740502e-09 3.7610636e-08 -380.706 0 Loop time of 1.39129 on 1 procs for 782 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.705229244 -380.706000688 -380.706000688 Force two-norm initial, final = 0.717508 8.81569e-11 Force max component initial, final = 0.529098 7.99795e-11 Final line search alpha, max atom move = 1 7.99795e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2051 | 1.2051 | 1.2051 | 0.0 | 86.62 Neigh | 0.058765 | 0.058765 | 0.058765 | 0.0 | 4.22 Comm | 0.033438 | 0.033438 | 0.033438 | 0.0 | 2.40 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.06 Other | | 0.09296 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1677776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677776 -380.75026 -380.75026 -262.39639 -682.15567 232.27892 -337.31243 -380.75026 0 1677800 -380.75062 -380.75062 -51.542442 -58.868705 -60.981553 -34.777069 -380.75062 0 1677900 -380.75068 -380.75068 -1.098167 -3.2806663 -0.1190734 0.10523882 -380.75068 0 1678000 -380.75069 -380.75069 -0.51027155 0.72707129 -0.10830668 -2.1495793 -380.75069 0 1678100 -380.75069 -380.75069 0.047517052 0.47029442 0.28620064 -0.61394391 -380.75069 0 1678200 -380.75069 -380.75069 0.0040022706 0.014129655 -0.0070075084 0.0048846654 -380.75069 0 1678300 -380.75069 -380.75069 -0.00017067386 -0.0001521963 -0.00017507192 -0.00018475335 -380.75069 0 1678400 -380.75069 -380.75069 5.2399211e-07 1.980053e-07 7.2333761e-08 1.3016373e-06 -380.75069 0 1678500 -380.75069 -380.75069 7.0944481e-09 -4.0686746e-09 1.165408e-08 1.3697939e-08 -380.75069 0 Loop time of 1.29269 on 1 procs for 724 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.750264826 -380.750688078 -380.750688078 Force two-norm initial, final = 0.695912 1.74767e-11 Force max component initial, final = 0.595387 1.19546e-11 Final line search alpha, max atom move = 1 1.19546e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0973 | 1.0973 | 1.0973 | 0.0 | 84.88 Neigh | 0.078096 | 0.078096 | 0.078096 | 0.0 | 6.04 Comm | 0.032022 | 0.032022 | 0.032022 | 0.0 | 2.48 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.06 Other | | 0.0844 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1678500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678500 -380.76839 -380.76839 -133.46718 -593.88304 330.46414 -136.98264 -380.76839 0 1678600 -380.76859 -380.76859 2.5511336 5.7092512 -1.5294573 3.4736069 -380.76859 0 1678700 -380.7686 -380.7686 -0.64551623 1.6800806 -1.0916953 -2.524934 -380.7686 0 1678800 -380.7686 -380.7686 0.94315115 3.0202077 0.64331668 -0.83407091 -380.7686 0 1678900 -380.7686 -380.7686 -0.0080943024 -0.034450974 0.058951353 -0.048783286 -380.7686 0 1679000 -380.7686 -380.7686 0.010535508 0.0097113844 0.011613266 0.010281874 -380.7686 0 1679100 -380.7686 -380.7686 0.00030726461 0.0058022607 0.0021627824 -0.0070432493 -380.7686 0 1679200 -380.7686 -380.7686 -0.0015996079 -0.0027008772 -0.0017642921 -0.00033365435 -380.7686 0 1679300 -380.7686 -380.7686 2.7469058e-08 -3.0771289e-05 2.3387537e-05 7.4661597e-06 -380.7686 0 1679329 -380.7686 -380.7686 -1.8846608e-06 -2.1087237e-06 -1.8357001e-06 -1.7095585e-06 -380.7686 0 Loop time of 1.38209 on 1 procs for 829 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.768385959 -380.768599232 -380.768599232 Force two-norm initial, final = 0.605363 3.03948e-09 Force max component initial, final = 0.518246 1.8407e-09 Final line search alpha, max atom move = 1 1.8407e-09 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2414 | 1.2414 | 1.2414 | 0.0 | 89.82 Neigh | 0.014163 | 0.014163 | 0.014163 | 0.0 | 1.02 Comm | 0.031377 | 0.031377 | 0.031377 | 0.0 | 2.27 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.06 Other | | 0.09407 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1679329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679329 -380.76104 -380.76104 40.562034 -368.29784 431.18812 58.795818 -380.76104 0 1679400 -380.76118 -380.76118 -2.9456445 -3.5578562 -4.0287988 -1.2502785 -380.76118 0 1679500 -380.76118 -380.76118 -1.1728233 -1.7402783 -0.54204885 -1.2361428 -380.76118 0 1679600 -380.76118 -380.76118 -0.0108318 0.042087693 -0.031646967 -0.042936126 -380.76118 0 1679700 -380.76118 -380.76118 -0.00013210318 -0.00027098724 8.7606364e-05 -0.00021292867 -380.76118 0 1679800 -380.76118 -380.76118 -1.0783991e-06 -9.7911189e-07 -1.0745556e-06 -1.1815299e-06 -380.76118 0 1679895 -380.76118 -380.76118 1.2308422e-08 6.3526619e-09 8.6789185e-09 2.1893685e-08 -380.76118 0 Loop time of 0.965861 on 1 procs for 566 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.761044018 -380.761179161 -380.761179161 Force two-norm initial, final = 0.497627 2.14572e-11 Force max component initial, final = 0.376236 1.91037e-11 Final line search alpha, max atom move = 1 1.91037e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86716 | 0.86716 | 0.86716 | 0.0 | 89.78 Neigh | 0.010397 | 0.010397 | 0.010397 | 0.0 | 1.08 Comm | 0.021948 | 0.021948 | 0.021948 | 0.0 | 2.27 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.06 Other | | 0.06566 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1679895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679895 -380.7742 -380.7742 -87.321157 -45.580897 -112.94668 -103.43589 -380.7742 0 1679900 -380.77422 -380.77422 6.4906438 25.501671 -34.024516 27.994776 -380.77422 0 1680000 -380.77423 -380.77423 -1.6404899 -0.40172665 -1.4223933 -3.0973498 -380.77423 0 1680100 -380.77423 -380.77423 0.013186642 0.028508534 0.026149541 -0.01509815 -380.77423 0 1680200 -380.77423 -380.77423 -0.018064409 -0.009368921 -0.015926927 -0.028897379 -380.77423 0 1680300 -380.77423 -380.77423 6.3333288e-06 0.00017130148 0.00017161854 -0.00032392003 -380.77423 0 1680400 -380.77423 -380.77423 1.8196969e-07 2.4328522e-07 3.4012261e-07 -3.7498739e-08 -380.77423 0 1680465 -380.77423 -380.77423 1.2221891e-09 2.4069041e-11 1.3261361e-09 2.3163621e-09 -380.77423 0 Loop time of 0.94967 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 = -380.774203195 -380.774227052 -380.774227052 Force two-norm initial, final = 0.139959 4.6137e-12 Force max component initial, final = 0.0985552 2.02115e-12 Final line search alpha, max atom move = 1 2.02115e-12 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85549 | 0.85549 | 0.85549 | 0.0 | 90.08 Neigh | 0.0071104 | 0.0071104 | 0.0071104 | 0.0 | 0.75 Comm | 0.021492 | 0.021492 | 0.021492 | 0.0 | 2.26 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.06 Other | | 0.06488 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1680465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680465 -380.74379 -380.74379 225.13395 -87.607118 537.65668 225.35227 -380.74379 0 1680500 -380.74398 -380.74398 -3.5403621 9.7866023 -12.873125 -7.534564 -380.74398 0 1680600 -380.74399 -380.74399 0.10548844 0.46849834 -0.12265579 -0.029377237 -380.74399 0 1680700 -380.74399 -380.74399 0.41584127 0.38416242 0.42239562 0.44096577 -380.74399 0 1680800 -380.74399 -380.74399 -0.013198545 -0.027631227 -0.01543112 0.0034667132 -380.74399 0 1680827 -380.74399 -380.74399 0.001571243 -0.0010692995 0.0023776396 0.0034053889 -380.74399 0 Loop time of 0.601514 on 1 procs for 362 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.743788101 -380.743988013 -380.743988013 Force two-norm initial, final = 0.515246 1.66816e-05 Force max component initial, final = 0.469121 4.03298e-06 Final line search alpha, max atom move = 1 4.03298e-06 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53305 | 0.53305 | 0.53305 | 0.0 | 88.62 Neigh | 0.014959 | 0.014959 | 0.014959 | 0.0 | 2.49 Comm | 0.013811 | 0.013811 | 0.013811 | 0.0 | 2.30 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.06 Other | | 0.03925 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1680827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680827 -380.6937 -380.6937 361.34763 117.34793 573.88968 392.80529 -380.6937 0 1680900 -380.69416 -380.69416 -4.6662045 21.071386 -14.058464 -21.011535 -380.69416 0 1681000 -380.69417 -380.69417 2.6086902 -0.87086751 -2.8962307 11.593169 -380.69417 0 1681100 -380.69417 -380.69417 0.37817928 -0.49455036 1.778862 -0.1497738 -380.69417 0 1681200 -380.69417 -380.69417 -0.14107979 -0.053111269 0.010083511 -0.3802116 -380.69417 0 1681300 -380.69417 -380.69417 -0.0034316149 0.052452775 -0.03792644 -0.02482118 -380.69417 0 1681338 -380.69417 -380.69417 -0.00021487149 -0.017885728 -0.036663474 0.053904588 -380.69417 0 Loop time of 0.868652 on 1 procs for 511 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.693703887 -380.694167943 -380.694167943 Force two-norm initial, final = 0.618311 6.17343e-05 Force max component initial, final = 0.500815 4.70478e-05 Final line search alpha, max atom move = 1 4.70478e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74419 | 0.74419 | 0.74419 | 0.0 | 85.67 Neigh | 0.047644 | 0.047644 | 0.047644 | 0.0 | 5.48 Comm | 0.020974 | 0.020974 | 0.020974 | 0.0 | 2.41 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.06 Other | | 0.05525 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1681338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681338 -380.63177 -380.63177 413.3279 155.00442 540.44515 544.53412 -380.63177 0 1681400 -380.63279 -380.63279 3.2836546 3.1689997 6.0835732 0.59839098 -380.63279 0 1681500 -380.63281 -380.63281 1.0308758 0.9507543 0.59876619 1.5431069 -380.63281 0 1681600 -380.63281 -380.63281 1.6414786 1.4307992 1.8362332 1.6574034 -380.63281 0 1681700 -380.63281 -380.63281 0.034661197 0.20420768 0.20591057 -0.30613466 -380.63281 0 1681800 -380.63281 -380.63281 -0.035433531 -0.001850272 -0.033966145 -0.070484175 -380.63281 0 1681900 -380.63281 -380.63281 -0.024705279 -0.033339798 -0.063426706 0.022650667 -380.63281 0 1682000 -380.63281 -380.63281 -0.18978251 -0.33075134 -0.20952055 -0.029075647 -380.63281 0 1682100 -380.63281 -380.63281 -0.0063332385 -0.032446556 -0.0018404599 0.015287301 -380.63281 0 1682200 -380.63281 -380.63281 -0.00051170756 0.00024980422 -0.0015854293 -0.00019949759 -380.63281 0 1682300 -380.63281 -380.63281 -3.3436809e-05 -4.9243518e-05 -0.00028287715 0.00023181024 -380.63281 0 1682400 -380.63281 -380.63281 -0.00015459265 -0.00016487471 -0.00017380134 -0.00012510191 -380.63281 0 1682500 -380.63281 -380.63281 8.6678366e-09 4.8703777e-09 1.8760507e-08 2.3726254e-09 -380.63281 0 1682538 -380.63281 -380.63281 -2.1819684e-09 4.6959485e-09 -9.9863457e-10 -1.0243219e-08 -380.63281 0 Loop time of 1.94835 on 1 procs for 1200 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.63177348 -380.632806197 -380.632806197 Force two-norm initial, final = 0.690059 1.02049e-11 Force max component initial, final = 0.475318 8.94218e-12 Final line search alpha, max atom move = 1 8.94218e-12 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7441 | 1.7441 | 1.7441 | 0.0 | 89.52 Neigh | 0.03114 | 0.03114 | 0.03114 | 0.0 | 1.60 Comm | 0.04376 | 0.04376 | 0.04376 | 0.0 | 2.25 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0011237 | 0.0011237 | 0.0011237 | 0.0 | 0.06 Other | | 0.128 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36062 ave 36062 max 36062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36062 Ave neighs/atom = 310.879 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 : 1682538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682538 -380.56705 -380.56705 278.62037 -157.50297 435.8767 557.48738 -380.56705 0 1682600 -380.56826 -380.56826 51.266446 58.456044 59.931809 35.411485 -380.56826 0 1682700 -380.56828 -380.56828 -0.1860199 -0.047782525 -0.13293541 -0.37734176 -380.56828 0 1682800 -380.56828 -380.56828 -0.00020920043 -0.0032154027 -0.00029113589 0.0028789373 -380.56828 0 1682900 -380.56828 -380.56828 -7.154814e-06 -0.0014256481 0.00033205954 0.0010721241 -380.56828 0 1683000 -380.56828 -380.56828 -1.4865113e-07 -7.687864e-08 -2.55335e-07 -1.1373975e-07 -380.56828 0 1683071 -380.56828 -380.56828 -1.1941811e-08 -9.8841978e-09 -7.5781042e-09 -1.8363131e-08 -380.56828 0 Loop time of 0.893072 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 = -380.567048268 -380.568278352 -380.568278352 Force two-norm initial, final = 0.641571 1.98027e-11 Force max component initial, final = 0.486771 1.60331e-11 Final line search alpha, max atom move = 1 1.60331e-11 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78489 | 0.78489 | 0.78489 | 0.0 | 87.89 Neigh | 0.028703 | 0.028703 | 0.028703 | 0.0 | 3.21 Comm | 0.02081 | 0.02081 | 0.02081 | 0.0 | 2.33 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.06 Other | | 0.05799 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 1683071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683071 -380.50389 -380.50389 84.108771 -515.40065 312.2876 455.43935 -380.50389 0 1683100 -380.50473 -380.50473 -22.185364 -1.5753079 -67.111842 2.1310582 -380.50473 0 1683200 -380.50481 -380.50481 0.37214061 -2.1308415 1.5755265 1.6717369 -380.50481 0 1683300 -380.50481 -380.50481 2.8459341 4.101588 2.0627405 2.3734738 -380.50481 0 1683400 -380.50481 -380.50481 0.02879891 0.17681325 0.01513031 -0.10554683 -380.50481 0 1683500 -380.50481 -380.50481 1.2252206e-05 3.3304011e-05 -7.7277384e-05 8.0729992e-05 -380.50481 0 1683600 -380.50481 -380.50481 -1.5257408e-05 -6.2853209e-05 -5.4372295e-05 7.145328e-05 -380.50481 0 1683700 -380.50481 -380.50481 -3.5657428e-07 -4.0912039e-07 -4.7591579e-07 -1.8468665e-07 -380.50481 0 1683750 -380.50481 -380.50481 1.5026493e-09 1.0833989e-08 -4.5195592e-09 -1.8064815e-09 -380.50481 0 Loop time of 1.17057 on 1 procs for 679 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.503892025 -380.504812705 -380.504812705 Force two-norm initial, final = 0.664737 1.11979e-11 Force max component initial, final = 0.45012 9.46619e-12 Final line search alpha, max atom move = 1 9.46619e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0067 | 1.0067 | 1.0067 | 0.0 | 86.00 Neigh | 0.060076 | 0.060076 | 0.060076 | 0.0 | 5.13 Comm | 0.028118 | 0.028118 | 0.028118 | 0.0 | 2.40 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.06 Other | | 0.07491 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36014 ave 36014 max 36014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36014 Ave neighs/atom = 310.466 Neighbor list builds = 88 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1683750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683750 -380.44957 -380.44957 20.034507 -509.6231 207.23533 362.49129 -380.44957 0 1683800 -380.45015 -380.45015 -2.126146 9.9318163 -22.253165 5.9429108 -380.45015 0 1683900 -380.45019 -380.45019 -0.89948162 -1.5148652 -1.5784579 0.39487821 -380.45019 0 1684000 -380.45019 -380.45019 0.016385859 0.055659924 -0.083830208 0.07732786 -380.45019 0 1684100 -380.45019 -380.45019 0.028677313 0.0077536456 0.053371267 0.024907028 -380.45019 0 1684200 -380.45019 -380.45019 -4.0883526e-05 -0.00048264968 -0.00061270432 0.00097270342 -380.45019 0 1684228 -380.45019 -380.45019 -0.00065001842 -0.0014876081 -0.00049094349 2.8496365e-05 -380.45019 0 Loop time of 0.831215 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 = -380.449574458 -380.450186849 -380.450186849 Force two-norm initial, final = 0.578795 1.37189e-06 Force max component initial, final = 0.445116 1.29981e-06 Final line search alpha, max atom move = 1 1.29981e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72795 | 0.72795 | 0.72795 | 0.0 | 87.58 Neigh | 0.028277 | 0.028277 | 0.028277 | 0.0 | 3.40 Comm | 0.019566 | 0.019566 | 0.019566 | 0.0 | 2.35 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.06 Other | | 0.05484 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35994 ave 35994 max 35994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35994 Ave neighs/atom = 310.293 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 : 1684228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684228 -380.41422 -380.41422 8.803608 -318.55248 101.29895 243.66435 -380.41422 0 1684300 -380.41447 -380.41447 -2.3235058 1.6905365 -2.9503193 -5.7107347 -380.41447 0 1684400 -380.41448 -380.41448 -0.56418248 -0.62401535 -0.80287016 -0.26566195 -380.41448 0 1684500 -380.41448 -380.41448 0.00078668212 -0.010163009 0.017702201 -0.0051791455 -380.41448 0 1684600 -380.41448 -380.41448 -0.00028530734 0.00011580263 -0.00037406115 -0.0005976635 -380.41448 0 1684602 -380.41448 -380.41448 -0.0034606796 -0.019270418 0.018397411 -0.0095090318 -380.41448 0 Loop time of 0.628244 on 1 procs for 374 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.414215447 -380.414481647 -380.414481647 Force two-norm initial, final = 0.363376 2.48022e-05 Force max component initial, final = 0.278246 1.68361e-05 Final line search alpha, max atom move = 1 1.68361e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54849 | 0.54849 | 0.54849 | 0.0 | 87.31 Neigh | 0.024298 | 0.024298 | 0.024298 | 0.0 | 3.87 Comm | 0.014553 | 0.014553 | 0.014553 | 0.0 | 2.32 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.06 Other | | 0.04045 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35962 ave 35962 max 35962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35962 Ave neighs/atom = 310.017 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 : 1684602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684602 -380.40446 -380.40446 -3.6890073 -76.635832 -13.09897 78.667781 -380.40446 0 1684700 -380.40449 -380.40449 1.481823 1.1624666 -0.43194521 3.7149475 -380.40449 0 1684800 -380.4045 -380.4045 0.97764454 0.0018403264 0.89271837 2.0383749 -380.4045 0 1684900 -380.4045 -380.4045 0.74121767 0.21081993 1.2263535 0.78647958 -380.4045 0 1685000 -380.4045 -380.4045 0.32683425 1.9905529 0.1821761 -1.1922262 -380.4045 0 1685100 -380.4045 -380.4045 -0.61353759 0.089320957 -0.54163382 -1.3882999 -380.4045 0 1685200 -380.4045 -380.4045 1.4964717 1.4847006 1.3759691 1.6287453 -380.4045 0 1685300 -380.4045 -380.4045 -0.6756354 -0.50902471 -0.18804712 -1.3298344 -380.4045 0 1685400 -380.4045 -380.4045 -0.016718609 -0.0030965376 0.0030541241 -0.050113412 -380.4045 0 1685500 -380.4045 -380.4045 0.0075836079 0.0066963671 0.006898547 0.0091559095 -380.4045 0 1685600 -380.4045 -380.4045 0.00016412365 0.0012416284 0.0021737832 -0.0029230406 -380.4045 0 1685700 -380.4045 -380.4045 0.00027147601 4.1672556e-05 8.7025757e-05 0.0006857297 -380.4045 0 1685800 -380.4045 -380.4045 2.1841221e-08 5.6509501e-08 -1.3061961e-08 2.2076122e-08 -380.4045 0 1685886 -380.4045 -380.4045 4.0866171e-09 4.831404e-09 5.2184753e-09 2.2099719e-09 -380.4045 0 Loop time of 2.92169 on 1 procs for 1284 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 = -380.404457385 -380.404497771 -380.404497771 Force two-norm initial, final = 0.0976595 7.0952e-12 Force max component initial, final = 0.0687165 4.55842e-12 Final line search alpha, max atom move = 1 4.55842e-12 Iterations, force evaluations = 1284 2568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5787 | 2.5787 | 2.5787 | 0.0 | 88.26 Neigh | 0.01267 | 0.01267 | 0.01267 | 0.0 | 0.43 Comm | 0.057879 | 0.057879 | 0.057879 | 0.0 | 1.98 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.01 Modify | 0.0013793 | 0.0013793 | 0.0013793 | 0.0 | 0.05 Other | | 0.2708 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 1685886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685886 -380.42119 -380.42119 -30.761248 162.24943 -130.18232 -124.35086 -380.42119 0 1685900 -380.4213 -380.4213 0.56974624 37.003653 -47.232832 11.938418 -380.4213 0 1686000 -380.42133 -380.42133 0.43566096 0.54973133 0.70868174 0.048569812 -380.42133 0 1686100 -380.42133 -380.42133 -0.83098057 -0.80741146 -0.62567091 -1.0598593 -380.42133 0 1686200 -380.42133 -380.42133 -0.034115868 -0.054714399 -0.11804605 0.070412846 -380.42133 0 1686300 -380.42133 -380.42133 -0.0032822558 -0.00015847299 -0.0049588081 -0.0047294864 -380.42133 0 1686400 -380.42133 -380.42133 2.1557789e-07 -3.7438108e-06 3.8804664e-06 5.1007806e-07 -380.42133 0 1686500 -380.42133 -380.42133 -6.7593373e-09 1.4420932e-08 -1.5934172e-08 -1.8764772e-08 -380.42133 0 1686504 -380.42133 -380.42133 -9.9279069e-09 2.781386e-08 -3.0739375e-08 -2.6858205e-08 -380.42133 0 Loop time of 1.36033 on 1 procs for 618 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 = -380.421193216 -380.421333933 -380.421333933 Force two-norm initial, final = 0.21442 4.514e-11 Force max component initial, final = 0.141726 2.68517e-11 Final line search alpha, max atom move = 1 2.68517e-11 Iterations, force evaluations = 618 1235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1928 | 1.1928 | 1.1928 | 0.0 | 87.69 Neigh | 0.020094 | 0.020094 | 0.020094 | 0.0 | 1.48 Comm | 0.056214 | 0.056214 | 0.056214 | 0.0 | 4.13 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.05 Other | | 0.0904 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 1686504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686504 -380.45986 -380.45986 -78.225263 352.41954 -245.19014 -341.90519 -380.45986 0 1686600 -380.46041 -380.46041 24.149411 18.898846 23.075853 30.473534 -380.46041 0 1686700 -380.46043 -380.46043 -8.1293813 -8.0344023 -6.4802899 -9.8734518 -380.46043 0 1686800 -380.46043 -380.46043 0.35209855 2.4137923 2.492189 -3.8496857 -380.46043 0 1686900 -380.46043 -380.46043 2.1205845 4.7535282 1.400959 0.20726636 -380.46043 0 1687000 -380.46043 -380.46043 0.048522532 0.09440646 0.022695855 0.028465282 -380.46043 0 1687100 -380.46043 -380.46043 0.004218952 -0.002379352 0.0060497389 0.0089864691 -380.46043 0 1687200 -380.46043 -380.46043 0.0012416235 0.001849726 -0.00050505495 0.0023801994 -380.46043 0 1687300 -380.46043 -380.46043 2.4044998e-08 -1.268162e-07 2.5586788e-07 -5.6916685e-08 -380.46043 0 1687400 -380.46043 -380.46043 9.5992435e-09 -1.2931653e-09 2.3365711e-08 6.7251845e-09 -380.46043 0 1687472 -380.46043 -380.46043 -1.5864519e-09 -2.5640606e-09 -1.0029815e-09 -1.1923135e-09 -380.46043 0 Loop time of 2.30609 on 1 procs for 968 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 = -380.459862149 -380.460430805 -380.460430805 Force two-norm initial, final = 0.48384 2.89888e-12 Force max component initial, final = 0.307828 2.23889e-12 Final line search alpha, max atom move = 1 2.23889e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9917 | 1.9917 | 1.9917 | 0.0 | 86.37 Neigh | 0.095444 | 0.095444 | 0.095444 | 0.0 | 4.14 Comm | 0.074575 | 0.074575 | 0.074575 | 0.0 | 3.23 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0011036 | 0.0011036 | 0.0011036 | 0.0 | 0.05 Other | | 0.1431 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 136 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1687472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687472 -380.51275 -380.51275 -185.96807 361.80863 -365.11456 -554.59828 -380.51275 0 1687500 -380.51377 -380.51377 -43.396285 -56.886378 -3.0709432 -70.231535 -380.51377 0 1687600 -380.5139 -380.5139 1.0813895 2.6365857 -1.4513232 2.058906 -380.5139 0 1687700 -380.5139 -380.5139 1.5030718 1.7850247 1.9421777 0.78201282 -380.5139 0 1687800 -380.5139 -380.5139 -0.020779266 -0.019520208 -0.022403653 -0.020413938 -380.5139 0 1687900 -380.5139 -380.5139 -4.4663141e-08 -3.2883716e-06 6.8445124e-06 -3.6901302e-06 -380.5139 0 1688000 -380.5139 -380.5139 4.9362582e-09 2.6282605e-08 6.4571772e-09 -1.7931008e-08 -380.5139 0 1688100 -380.5139 -380.5139 1.4014351e-09 3.5392861e-09 5.4480698e-09 -4.7830506e-09 -380.5139 0 1688136 -380.5139 -380.5139 4.9393277e-09 7.4325586e-09 3.6088468e-09 3.7765776e-09 -380.5139 0 Loop time of 1.66389 on 1 procs for 664 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 = -380.512746169 -380.51390003 -380.51390003 Force two-norm initial, final = 0.667386 9.60357e-12 Force max component initial, final = 0.484382 6.48867e-12 Final line search alpha, max atom move = 1 6.48867e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4997 | 1.4997 | 1.4997 | 0.0 | 90.13 Neigh | 0.037144 | 0.037144 | 0.037144 | 0.0 | 2.23 Comm | 0.031625 | 0.031625 | 0.031625 | 0.0 | 1.90 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.05 Other | | 0.09443 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 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 : 1688136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688136 -380.57377 -380.57377 -396.88795 46.267419 -501.78296 -735.14832 -380.57377 0 1688200 -380.5754 -380.5754 35.514572 12.021542 71.656408 22.865767 -380.5754 0 1688300 -380.57546 -380.57546 3.7551597 3.3719203 0.43602325 7.4575356 -380.57546 0 1688400 -380.57546 -380.57546 1.8398092 3.9674873 3.7440014 -2.192061 -380.57546 0 1688500 -380.57546 -380.57546 -0.05658804 -0.049531054 -0.059006588 -0.061226479 -380.57546 0 1688600 -380.57546 -380.57546 0.035514583 0.03453677 0.035232272 0.036774708 -380.57546 0 1688699 -380.57546 -380.57546 8.980107e-07 -6.3287635e-06 -2.4279781e-05 3.3302576e-05 -380.57546 0 Loop time of 1.1693 on 1 procs for 563 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 = -380.57376558 -380.575457595 -380.575457595 Force two-norm initial, final = 0.788445 8.68406e-08 Force max component initial, final = 0.641972 2.90817e-08 Final line search alpha, max atom move = 1 2.90817e-08 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98386 | 0.98386 | 0.98386 | 0.0 | 84.14 Neigh | 0.077177 | 0.077177 | 0.077177 | 0.0 | 6.60 Comm | 0.028255 | 0.028255 | 0.028255 | 0.0 | 2.42 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.05 Other | | 0.07928 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1688699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688699 -380.63733 -380.63733 -475.64964 -124.21749 -608.66657 -694.06487 -380.63733 0 1688700 -380.63744 -380.63744 100.86058 310.06189 -2.198457 -5.2816835 -380.63744 0 1688800 -380.63859 -380.63859 7.021542 7.4667313 7.2103281 6.3875665 -380.63859 0 1688900 -380.6386 -380.6386 -1.669692 -1.830486 -1.6257969 -1.552793 -380.6386 0 1689000 -380.6386 -380.6386 -0.86527301 -0.72955622 -0.64261099 -1.2236518 -380.6386 0 1689100 -380.6386 -380.6386 0.62258049 0.65906109 0.66273176 0.54594862 -380.6386 0 1689200 -380.6386 -380.6386 0.0017390462 0.082093079 -0.016462045 -0.060413895 -380.6386 0 1689300 -380.6386 -380.6386 0.035979527 -0.058392505 -0.051569625 0.21790071 -380.6386 0 1689400 -380.6386 -380.6386 -0.085159237 -0.090807961 -0.088528335 -0.076141414 -380.6386 0 1689500 -380.6386 -380.6386 -0.00027800785 0.00014135872 -0.00026995777 -0.00070542452 -380.6386 0 1689600 -380.6386 -380.6386 0.00014350951 -0.00015669419 0.00013450215 0.00045272058 -380.6386 0 1689700 -380.6386 -380.6386 -5.0888348e-07 -5.4030279e-07 -4.4680607e-07 -5.3954159e-07 -380.6386 0 1689800 -380.6386 -380.6386 -3.5800958e-08 -1.9488943e-08 -8.8310202e-08 3.9627073e-10 -380.6386 0 1689869 -380.6386 -380.6386 -1.1509869e-09 -2.5065263e-09 4.5793256e-10 -1.4043671e-09 -380.6386 0 Loop time of 2.98009 on 1 procs for 1170 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 = -380.637331914 -380.638598318 -380.638598318 Force two-norm initial, final = 0.8209 2.84693e-12 Force max component initial, final = 0.605925 2.18733e-12 Final line search alpha, max atom move = 1 2.18733e-12 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6595 | 2.6595 | 2.6595 | 0.0 | 89.24 Neigh | 0.067479 | 0.067479 | 0.067479 | 0.0 | 2.26 Comm | 0.071106 | 0.071106 | 0.071106 | 0.0 | 2.39 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.01 Modify | 0.0017383 | 0.0017383 | 0.0017383 | 0.0 | 0.06 Other | | 0.18 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5913 ave 5913 max 5913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35906 ave 35906 max 35906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35906 Ave neighs/atom = 309.534 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 : 1689869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689869 -380.69011 -380.69011 -362.26538 28.404254 -644.54669 -470.65369 -380.69011 0 1689900 -380.6906 -380.6906 -1.1922639 -12.804988 7.3655569 1.862639 -380.6906 0 1690000 -380.69065 -380.69065 4.2091165 3.3498595 5.2121178 4.0653722 -380.69065 0 1690100 -380.69065 -380.69065 2.333252 1.5332721 2.0226451 3.4438388 -380.69065 0 1690200 -380.69065 -380.69065 0.51354926 1.2419019 1.731177 -1.4324311 -380.69065 0 1690300 -380.69065 -380.69065 -0.21608622 -0.17916483 -0.35945697 -0.10963687 -380.69065 0 1690400 -380.69065 -380.69065 -0.23080719 0.21539845 -0.4757502 -0.43206983 -380.69065 0 1690500 -380.69065 -380.69065 -0.041508554 -0.044188654 -0.014557616 -0.065779391 -380.69065 0 1690600 -380.69065 -380.69065 0.021686477 0.014342791 0.021322979 0.02939366 -380.69065 0 1690700 -380.69065 -380.69065 1.0461866e-06 -2.1337777e-06 -2.9583181e-06 8.2306555e-06 -380.69065 0 1690800 -380.69065 -380.69065 -5.8612382e-09 -1.1555837e-07 -4.2636842e-08 1.4061149e-07 -380.69065 0 1690824 -380.69065 -380.69065 4.0035411e-09 -1.1377404e-08 3.1977078e-07 -2.9638275e-07 -380.69065 0 Loop time of 2.44718 on 1 procs for 955 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 = -380.690112576 -380.690648262 -380.690648262 Force two-norm initial, final = 0.700054 3.84036e-10 Force max component initial, final = 0.562524 2.79103e-10 Final line search alpha, max atom move = 1 2.79103e-10 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1775 | 2.1775 | 2.1775 | 0.0 | 88.98 Neigh | 0.069597 | 0.069597 | 0.069597 | 0.0 | 2.84 Comm | 0.064312 | 0.064312 | 0.064312 | 0.0 | 2.63 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.01 Modify | 0.0011158 | 0.0011158 | 0.0011158 | 0.0 | 0.05 Other | | 0.1345 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 1690824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690824 -380.72036 -380.72036 -194.27496 272.05833 -613.84491 -241.03829 -380.72036 0 1690900 -380.72062 -380.72062 -1.5279877 4.5212863 0.76776048 -9.87301 -380.72062 0 1691000 -380.72062 -380.72062 0.081892503 0.16311805 0.043280201 0.039279262 -380.72062 0 1691100 -380.72062 -380.72062 -0.045403715 -0.064463244 -0.04161604 -0.030131859 -380.72062 0 1691200 -380.72062 -380.72062 0.00059973802 0.0054544001 0.0030965528 -0.0067517388 -380.72062 0 1691300 -380.72062 -380.72062 1.006618e-07 -3.7514471e-07 2.1789963e-07 4.5923049e-07 -380.72062 0 1691373 -380.72062 -380.72062 -8.6165599e-08 -6.7838615e-08 -7.2831593e-08 -1.1782659e-07 -380.72062 0 Loop time of 1.07207 on 1 procs for 549 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 = -380.720362081 -380.720618835 -380.720618835 Force two-norm initial, final = 0.62327 1.34989e-10 Force max component initial, final = 0.535609 1.02802e-10 Final line search alpha, max atom move = 1 1.02802e-10 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9632 | 0.9632 | 0.9632 | 0.0 | 89.85 Neigh | 0.010651 | 0.010651 | 0.010651 | 0.0 | 0.99 Comm | 0.023574 | 0.023574 | 0.023574 | 0.0 | 2.20 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.06 Other | | 0.07386 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 1691373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691373 -380.72242 -380.72242 -10.384457 519.15572 -535.43161 -14.877483 -380.72242 0 1691400 -380.72263 -380.72263 2.0466328 2.6397786 2.61106 0.88905995 -380.72263 0 1691500 -380.72263 -380.72263 -0.12224814 1.0748799 -1.6611857 0.21956136 -380.72263 0 1691600 -380.72263 -380.72263 0.98290933 1.5565022 0.89616448 0.49606135 -380.72263 0 1691700 -380.72263 -380.72263 -0.00019644144 0.0073849919 -0.0091583297 0.0011840134 -380.72263 0 1691800 -380.72263 -380.72263 4.9566864e-05 0.0003455879 -3.3394971e-05 -0.00016349234 -380.72263 0 1691900 -380.72263 -380.72263 4.0124773e-05 -3.433023e-05 0.00011805554 3.6649011e-05 -380.72263 0 1692000 -380.72263 -380.72263 9.202021e-08 1.110779e-07 8.3998794e-08 8.0983938e-08 -380.72263 0 1692055 -380.72263 -380.72263 -1.6449466e-09 -5.1167955e-09 1.8980882e-09 -1.7161324e-09 -380.72263 0 Loop time of 1.7015 on 1 procs for 682 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 = -380.722421367 -380.72263378 -380.72263378 Force two-norm initial, final = 0.650939 1.28311e-11 Force max component initial, final = 0.467133 4.46227e-12 Final line search alpha, max atom move = 1 4.46227e-12 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5545 | 1.5545 | 1.5545 | 0.0 | 91.36 Neigh | 0.009223 | 0.009223 | 0.009223 | 0.0 | 0.54 Comm | 0.028002 | 0.028002 | 0.028002 | 0.0 | 1.65 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.04 Other | | 0.1089 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1692055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692055 -380.69394 -380.69394 154.13233 692.62683 -435.24932 205.01949 -380.69394 0 1692100 -380.69424 -380.69424 9.6115573 14.359502 2.1897849 12.285385 -380.69424 0 1692200 -380.69425 -380.69425 -0.98987727 -1.2684846 -2.9039708 1.2028236 -380.69425 0 1692300 -380.69425 -380.69425 -0.06258405 -1.5923646 -0.5253596 1.9299721 -380.69425 0 1692400 -380.69425 -380.69425 -0.34063068 -0.27571204 -0.20122819 -0.54495181 -380.69425 0 1692500 -380.69425 -380.69425 -0.037181227 -0.12801547 0.0091978958 0.007273894 -380.69425 0 1692508 -380.69425 -380.69425 -0.017695751 -0.048581991 0.020601611 -0.025106871 -380.69425 0 Loop time of 1.04003 on 1 procs for 453 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 = -380.693941303 -380.694249675 -380.694249675 Force two-norm initial, final = 0.736251 5.35055e-05 Force max component initial, final = 0.604273 4.23692e-05 Final line search alpha, max atom move = 1 4.23692e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91373 | 0.91373 | 0.91373 | 0.0 | 87.86 Neigh | 0.038413 | 0.038413 | 0.038413 | 0.0 | 3.69 Comm | 0.018668 | 0.018668 | 0.018668 | 0.0 | 1.79 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.05 Other | | 0.06857 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1692508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692508 -380.63417 -380.63417 257.06736 720.0425 -336.94145 388.10104 -380.63417 0 1692600 -380.63465 -380.63465 -11.188391 -18.227984 -13.396771 -1.940416 -380.63465 0 1692700 -380.63465 -380.63465 0.509952 0.91494097 0.8104849 -0.19556986 -380.63465 0 1692800 -380.63465 -380.63465 0.13408789 0.12634563 0.19843959 0.077478454 -380.63465 0 1692900 -380.63465 -380.63465 0.015068449 0.023187793 0.0075613099 0.014456244 -380.63465 0 1692907 -380.63465 -380.63465 -0.0018645609 0.0026516388 0.0047861906 -0.013031512 -380.63465 0 Loop time of 0.77908 on 1 procs for 399 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.634168256 -380.63465063 -380.63465063 Force two-norm initial, final = 0.773444 1.47427e-05 Force max component initial, final = 0.628253 1.13709e-05 Final line search alpha, max atom move = 1 1.13709e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66665 | 0.66665 | 0.66665 | 0.0 | 85.57 Neigh | 0.042023 | 0.042023 | 0.042023 | 0.0 | 5.39 Comm | 0.018557 | 0.018557 | 0.018557 | 0.0 | 2.38 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.06 Other | | 0.05129 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1692907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692907 -380.54349 -380.54349 283.9295 602.71468 -256.21496 505.28879 -380.54349 0 1693000 -380.54418 -380.54418 -1.3570192 -1.9906586 -1.1250195 -0.95537944 -380.54418 0 1693100 -380.54419 -380.54419 -0.27884698 0.076904875 1.4062614 -2.3197072 -380.54419 0 1693200 -380.54419 -380.54419 0.0056431731 -0.0043490239 -0.0010495375 0.022328081 -380.54419 0 1693300 -380.54419 -380.54419 0.00065826509 0.0013511121 0.00038165498 0.00024202815 -380.54419 0 1693400 -380.54419 -380.54419 0.00018208922 9.6870172e-05 0.00033987989 0.00010951761 -380.54419 0 1693500 -380.54419 -380.54419 1.7652457e-05 1.4097636e-05 1.6715111e-05 2.2144625e-05 -380.54419 0 1693600 -380.54419 -380.54419 5.6613608e-06 4.9649563e-06 5.7923424e-06 6.2267836e-06 -380.54419 0 1693700 -380.54419 -380.54419 -7.5848281e-08 -6.5625992e-08 -1.0970219e-07 -5.2216658e-08 -380.54419 0 1693758 -380.54419 -380.54419 6.478037e-09 5.3540316e-09 7.5168004e-09 6.563279e-09 -380.54419 0 Loop time of 2.04044 on 1 procs for 851 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 = -380.543494659 -380.54418588 -380.54418588 Force two-norm initial, final = 0.725398 1.04966e-11 Force max component initial, final = 0.525969 6.563e-12 Final line search alpha, max atom move = 1 6.563e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7851 | 1.7851 | 1.7851 | 0.0 | 87.49 Neigh | 0.05923 | 0.05923 | 0.05923 | 0.0 | 2.90 Comm | 0.037549 | 0.037549 | 0.037549 | 0.0 | 1.84 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.05 Other | | 0.1574 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 75 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1693758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693758 -380.42413 -380.42413 244.884 370.1347 -205.74303 570.26034 -380.42413 0 1693800 -380.42509 -380.42509 11.997292 12.472254 14.532817 8.9868059 -380.42509 0 1693900 -380.42516 -380.42516 0.79786024 1.0775575 0.18415521 1.131868 -380.42516 0 1694000 -380.42516 -380.42516 -0.65817102 -0.48651185 -0.61327236 -0.87472883 -380.42516 0 1694100 -380.42516 -380.42516 -0.20041766 -0.14194556 -0.27611881 -0.18318861 -380.42516 0 1694200 -380.42516 -380.42516 -0.4727464 -0.0011287198 -0.71790611 -0.69920438 -380.42516 0 1694300 -380.42516 -380.42516 -0.073445786 -0.16371746 0.056842709 -0.11346261 -380.42516 0 1694400 -380.42516 -380.42516 -0.066032718 0.011073743 -0.13996472 -0.06920718 -380.42516 0 1694500 -380.42516 -380.42516 0.0012145687 -0.01208576 0.015881838 -0.00015237106 -380.42516 0 1694600 -380.42516 -380.42516 -0.0014976556 -0.0018039242 -0.00078749832 -0.0019015442 -380.42516 0 1694700 -380.42516 -380.42516 -6.1079955e-07 -3.1190198e-05 4.0248527e-05 -1.0890728e-05 -380.42516 0 1694800 -380.42516 -380.42516 7.9295263e-07 1.4164791e-06 2.609888e-06 -1.6475093e-06 -380.42516 0 1694873 -380.42516 -380.42516 1.2696156e-09 -2.0693532e-10 9.8687194e-10 3.0289101e-09 -380.42516 0 Loop time of 2.40397 on 1 procs for 1115 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 = -380.424131987 -380.425155772 -380.425155772 Force two-norm initial, final = 0.627603 1.00733e-11 Force max component initial, final = 0.497741 2.71862e-12 Final line search alpha, max atom move = 1 2.71862e-12 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1073 | 2.1073 | 2.1073 | 0.0 | 87.66 Neigh | 0.052905 | 0.052905 | 0.052905 | 0.0 | 2.20 Comm | 0.065317 | 0.065317 | 0.065317 | 0.0 | 2.72 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.01 Modify | 0.0012715 | 0.0012715 | 0.0012715 | 0.0 | 0.05 Other | | 0.1769 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35930 ave 35930 max 35930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35930 Ave neighs/atom = 309.741 Neighbor list builds = 69 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1694873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694873 -380.2799 -380.2799 137.82726 -0.63184447 -202.47428 616.5879 -380.2799 0 1694900 -380.28134 -380.28134 -8.5856999 138.89735 31.100023 -195.75448 -380.28134 0 1695000 -380.28154 -380.28154 -0.1276048 -0.71081719 -1.0610698 1.3890726 -380.28154 0 1695100 -380.28154 -380.28154 -1.0644481 -2.122263 -0.95543574 -0.11564545 -380.28154 0 1695200 -380.28154 -380.28154 -0.56382767 -0.39072144 -0.75134268 -0.54941888 -380.28154 0 1695300 -380.28154 -380.28154 -0.13730749 -0.24907809 0.54046589 -0.70331028 -380.28154 0 1695400 -380.28154 -380.28154 -0.069231994 0.045418741 -0.11533768 -0.13777704 -380.28154 0 1695499 -380.28154 -380.28154 -0.087103656 -0.065893323 -0.15256633 -0.042851316 -380.28154 0 Loop time of 1.36407 on 1 procs for 626 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 = -380.279902266 -380.281542731 -380.281542731 Force two-norm initial, final = 0.580777 0.000156709 Force max component initial, final = 0.538277 0.000133227 Final line search alpha, max atom move = 1 0.000133227 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1827 | 1.1827 | 1.1827 | 0.0 | 86.70 Neigh | 0.056224 | 0.056224 | 0.056224 | 0.0 | 4.12 Comm | 0.031825 | 0.031825 | 0.031825 | 0.0 | 2.33 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.06 Other | | 0.09238 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5915 ave 5915 max 5915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1695499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695499 -380.11597 -380.11597 40.821132 -351.06832 -194.55728 668.08899 -380.11597 0 1695500 -380.11615 -380.11615 -72.178711 -67.497551 -25.400389 -123.63819 -380.11615 0 1695600 -380.11871 -380.11871 -1.9060753 -3.1683568 2.4257719 -4.975641 -380.11871 0 1695700 -380.11872 -380.11872 0.20867055 0.29909394 0.48892334 -0.16200563 -380.11872 0 1695800 -380.11872 -380.11872 -0.054626687 -0.053094449 -0.044974244 -0.065811369 -380.11872 0 1695900 -380.11872 -380.11872 0.00019335611 -0.003509477 -0.00069791211 0.0047874574 -380.11872 0 1696000 -380.11872 -380.11872 -1.9005974e-06 6.7899273e-07 1.9232794e-05 -2.5613579e-05 -380.11872 0 1696100 -380.11872 -380.11872 -3.6340874e-08 -1.1529873e-06 6.6413224e-07 3.7983248e-07 -380.11872 0 1696200 -380.11872 -380.11872 -2.3579554e-08 -2.177122e-08 1.6618915e-09 -5.0629335e-08 -380.11872 0 1696247 -380.11872 -380.11872 -2.6096931e-09 -3.6199904e-09 -5.6341009e-11 -4.1527478e-09 -380.11872 0 Loop time of 1.53949 on 1 procs for 748 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 = -380.115971322 -380.118716407 -380.118716407 Force two-norm initial, final = 0.699619 6.29156e-12 Force max component initial, final = 0.583324 3.62466e-12 Final line search alpha, max atom move = 1 3.62466e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3505 | 1.3505 | 1.3505 | 0.0 | 87.72 Neigh | 0.04921 | 0.04921 | 0.04921 | 0.0 | 3.20 Comm | 0.041394 | 0.041394 | 0.041394 | 0.0 | 2.69 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.06 Other | | 0.09733 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1696247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696247 -379.94121 -379.94121 45.537731 -470.33011 -110.92679 717.87009 -379.94121 0 1696300 -379.94532 -379.94532 -99.609601 -154.56706 -65.016516 -79.245226 -379.94532 0 1696400 -379.94545 -379.94545 3.192068 3.317634 2.7927544 3.4658157 -379.94545 0 1696500 -379.94545 -379.94545 2.562531 2.7041072 3.0058071 1.9776788 -379.94545 0 1696600 -379.94545 -379.94545 0.10315955 -0.47599705 0.80894228 -0.023466593 -379.94545 0 1696700 -379.94545 -379.94545 0.28875765 0.37670104 0.24209121 0.24748072 -379.94545 0 1696793 -379.94545 -379.94545 -0.034657353 -0.023769061 -0.041719213 -0.038483784 -379.94545 0 Loop time of 1.31349 on 1 procs for 546 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.941206402 -379.945453325 -379.945453325 Force two-norm initial, final = 0.781227 5.38776e-05 Force max component initial, final = 0.62688 3.64367e-05 Final line search alpha, max atom move = 1 3.64367e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0366 | 1.0366 | 1.0366 | 0.0 | 78.92 Neigh | 0.1557 | 0.1557 | 0.1557 | 0.0 | 11.85 Comm | 0.042508 | 0.042508 | 0.042508 | 0.0 | 3.24 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.05 Other | | 0.07797 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 135 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1696793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696793 -379.76764 -379.76764 107.30542 -409.73815 -2.3933081 734.04771 -379.76764 0 1696800 -379.77106 -379.77106 -53.586773 -160.70416 -38.269605 38.213449 -379.77106 0 1696900 -379.77319 -379.77319 -12.566802 -33.094658 -2.8865438 -1.7192035 -379.77319 0 1697000 -379.77321 -379.77321 -0.87004983 -0.86193903 -1.3048507 -0.44335975 -379.77321 0 1697100 -379.77321 -379.77321 -0.087987067 -0.12148333 -0.038348554 -0.10412932 -379.77321 0 1697200 -379.77321 -379.77321 0.0078000547 0.0074210212 0.0086945243 0.0072846188 -379.77321 0 1697300 -379.77321 -379.77321 -5.5008236e-05 -0.00029105195 0.00019838735 -7.2360108e-05 -379.77321 0 1697400 -379.77321 -379.77321 -6.6578782e-07 -1.2350588e-06 7.8576375e-08 -8.4088109e-07 -379.77321 0 1697500 -379.77321 -379.77321 -3.0240306e-09 -1.0452378e-10 1.031182e-09 -9.9987501e-09 -379.77321 0 1697566 -379.77321 -379.77321 -2.8430468e-08 -2.6477577e-08 -7.0719724e-09 -5.1741854e-08 -379.77321 0 Loop time of 2.05478 on 1 procs for 773 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 = -379.767640516 -379.773210308 -379.773210308 Force two-norm initial, final = 0.767408 5.36145e-11 Force max component initial, final = 0.641163 4.5185e-11 Final line search alpha, max atom move = 1 4.5185e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7635 | 1.7635 | 1.7635 | 0.0 | 85.82 Neigh | 0.085658 | 0.085658 | 0.085658 | 0.0 | 4.17 Comm | 0.058738 | 0.058738 | 0.058738 | 0.0 | 2.86 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.04 Other | | 0.1459 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 1697566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697566 -379.60635 -379.60635 158.41214 -290.16779 54.456441 710.94778 -379.60635 0 1697600 -379.61198 -379.61198 -83.327625 -25.176017 8.0623157 -232.86917 -379.61198 0 1697700 -379.61238 -379.61238 -12.888964 -17.560232 0.71656473 -21.823226 -379.61238 0 1697800 -379.6124 -379.6124 -0.47338725 -3.6688017 -3.7859054 6.0345454 -379.6124 0 1697900 -379.61241 -379.61241 -2.3472007 -1.3213631 -2.6465943 -3.0736446 -379.61241 0 1698000 -379.61241 -379.61241 0.12457567 -0.17558099 -0.19167577 0.74098378 -379.61241 0 1698100 -379.61241 -379.61241 0.021287895 0.033607324 0.073440184 -0.043183822 -379.61241 0 1698200 -379.61241 -379.61241 0.042102474 0.022308156 0.064478392 0.039520873 -379.61241 0 1698300 -379.61241 -379.61241 2.6572336e-05 0.0002487337 -0.00022940877 6.0392078e-05 -379.61241 0 1698400 -379.61241 -379.61241 4.4705895e-05 5.8513059e-05 3.3948705e-05 4.1655921e-05 -379.61241 0 1698466 -379.61241 -379.61241 1.9592309e-07 1.8940528e-07 4.5694241e-07 -5.8578413e-08 -379.61241 0 Loop time of 2.05255 on 1 procs for 900 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 = -379.606348462 -379.612405657 -379.612405657 Force two-norm initial, final = 0.710244 4.74863e-10 Force max component initial, final = 0.621226 3.99385e-10 Final line search alpha, max atom move = 1 3.99385e-10 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7738 | 1.7738 | 1.7738 | 0.0 | 86.42 Neigh | 0.087698 | 0.087698 | 0.087698 | 0.0 | 4.27 Comm | 0.040776 | 0.040776 | 0.040776 | 0.0 | 1.99 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.0010042 | 0.0010042 | 0.0010042 | 0.0 | 0.05 Other | | 0.1491 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 118 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1698466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698466 -379.46461 -379.46461 165.63365 -186.42364 15.503906 667.82069 -379.46461 0 1698500 -379.46954 -379.46954 34.978864 95.513167 -45.138429 54.561854 -379.46954 0 1698600 -379.47016 -379.47016 27.803447 11.326839 41.269443 30.814058 -379.47016 0 1698700 -379.47017 -379.47017 -0.11314493 -0.47984713 -0.12328103 0.26369337 -379.47017 0 1698800 -379.47017 -379.47017 -0.52552101 -0.48470032 -0.61287055 -0.47899215 -379.47017 0 1698900 -379.47017 -379.47017 0.038227706 0.032125053 0.024826362 0.057731702 -379.47017 0 1699000 -379.47017 -379.47017 -0.00010549486 0.0001243304 -0.00041788328 -2.2931712e-05 -379.47017 0 1699100 -379.47017 -379.47017 -0.00017162655 -6.3915695e-05 -0.00026271385 -0.00018825011 -379.47017 0 1699200 -379.47017 -379.47017 1.6311279e-06 3.1595829e-07 4.8730214e-10 4.5769381e-06 -379.47017 0 1699300 -379.47017 -379.47017 -4.0598931e-08 -8.2182359e-08 -4.1007165e-08 1.3927311e-09 -379.47017 0 1699356 -379.47017 -379.47017 5.3755877e-10 2.2919105e-09 1.1519196e-09 -1.8311538e-09 -379.47017 0 Loop time of 2.10246 on 1 procs for 890 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.464614462 -379.470174265 -379.470174265 Force two-norm initial, final = 0.64197 3.93986e-12 Force max component initial, final = 0.583826 2.00511e-12 Final line search alpha, max atom move = 1 2.00511e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8289 | 1.8289 | 1.8289 | 0.0 | 86.99 Neigh | 0.077045 | 0.077045 | 0.077045 | 0.0 | 3.66 Comm | 0.056993 | 0.056993 | 0.056993 | 0.0 | 2.71 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0011604 | 0.0011604 | 0.0011604 | 0.0 | 0.06 Other | | 0.1382 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35874 ave 35874 max 35874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35874 Ave neighs/atom = 309.259 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 : 1699356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699356 -379.34614 -379.34614 140.40063 -131.39056 -80.237314 632.82976 -379.34614 0 1699400 -379.35039 -379.35039 -67.305393 19.075512 -11.890961 -209.10073 -379.35039 0 1699500 -379.35074 -379.35074 3.1824118 -3.7826813 6.8608454 6.4690713 -379.35074 0 1699600 -379.35074 -379.35074 -1.0757098 0.12419747 -1.5908163 -1.7605107 -379.35074 0 1699700 -379.35074 -379.35074 -0.018192915 -0.032550177 0.043913385 -0.065941955 -379.35074 0 1699800 -379.35074 -379.35074 -0.0068874042 -0.0017100282 -0.017225237 -0.0017269479 -379.35074 0 1699843 -379.35074 -379.35074 0.012409662 0.022098412 0.053482366 -0.038351792 -379.35074 0 Loop time of 1.12035 on 1 procs for 487 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 = -379.346136866 -379.350744023 -379.350744023 Force two-norm initial, final = 0.597169 6.24241e-05 Force max component initial, final = 0.553519 4.68013e-05 Final line search alpha, max atom move = 1 4.68013e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94856 | 0.94856 | 0.94856 | 0.0 | 84.67 Neigh | 0.069897 | 0.069897 | 0.069897 | 0.0 | 6.24 Comm | 0.026663 | 0.026663 | 0.026663 | 0.0 | 2.38 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.05 Other | | 0.0745 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 Neighbor list builds = 79 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 : 1699843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699843 -379.25268 -379.25268 82.388458 -169.75543 -178.65157 595.57237 -379.25268 0 1699900 -379.25587 -379.25587 40.013521 25.914925 64.807334 29.318304 -379.25587 0 1700000 -379.25605 -379.25605 -0.54607605 2.8746832 -0.71448961 -3.7984218 -379.25605 0 1700100 -379.25606 -379.25606 0.071297784 -0.13493771 0.094154915 0.25467615 -379.25606 0 1700200 -379.25606 -379.25606 -0.19601477 0.2930453 -0.81702716 -0.064062434 -379.25606 0 1700300 -379.25606 -379.25606 -0.0027022963 0.010132363 -0.0040372995 -0.014201952 -379.25606 0 1700400 -379.25606 -379.25606 -0.0012415785 -0.0024147625 -0.0010114002 -0.00029857293 -379.25606 0 1700500 -379.25606 -379.25606 -0.0010520767 -0.00050909469 -0.0014749283 -0.0011722071 -379.25606 0 1700600 -379.25606 -379.25606 -4.2407269e-09 -1.4780146e-07 1.321443e-07 2.9349791e-09 -379.25606 0 1700700 -379.25606 -379.25606 -5.9102246e-09 -1.9564377e-08 1.1913471e-08 -1.0079768e-08 -379.25606 0 1700770 -379.25606 -379.25606 -1.3364773e-08 1.3337843e-09 -1.489339e-08 -2.6534714e-08 -379.25606 0 Loop time of 2.10753 on 1 procs for 927 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 = -379.252684249 -379.256055651 -379.256055651 Force two-norm initial, final = 0.580602 2.75659e-11 Force max component initial, final = 0.521185 2.32165e-11 Final line search alpha, max atom move = 1 2.32165e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8501 | 1.8501 | 1.8501 | 0.0 | 87.79 Neigh | 0.085586 | 0.085586 | 0.085586 | 0.0 | 4.06 Comm | 0.041752 | 0.041752 | 0.041752 | 0.0 | 1.98 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.0011013 | 0.0011013 | 0.0011013 | 0.0 | 0.05 Other | | 0.1287 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35843 ave 35843 max 35843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35843 Ave neighs/atom = 308.991 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 : 1700770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700770 -379.18303 -379.18303 -33.551271 -380.44054 -220.17709 499.96383 -379.18303 0 1700800 -379.1844 -379.1844 9.5442054 54.988272 55.863358 -82.219013 -379.1844 0 1700900 -379.18482 -379.18482 -7.7027646 -7.564868 18.313968 -33.857394 -379.18482 0 1701000 -379.18483 -379.18483 -0.48414341 -0.28143969 -0.43308906 -0.73790149 -379.18483 0 1701100 -379.18483 -379.18483 0.16512251 0.19523533 0.12431829 0.17581392 -379.18483 0 1701200 -379.18483 -379.18483 -0.0018752154 -0.0081721291 0.0042874449 -0.001740962 -379.18483 0 1701300 -379.18483 -379.18483 -3.7516546e-05 -6.7737845e-06 2.6055959e-05 -0.00013183181 -379.18483 0 1701400 -379.18483 -379.18483 1.6401466e-05 1.8625631e-05 1.2413219e-05 1.8165549e-05 -379.18483 0 1701500 -379.18483 -379.18483 2.7400644e-08 1.7056325e-07 -8.0409457e-08 -7.9518553e-09 -379.18483 0 1701600 -379.18483 -379.18483 3.1455769e-09 3.4195099e-09 -2.2329054e-11 6.0395499e-09 -379.18483 0 1701700 -379.18483 -379.18483 -1.2698384e-09 -1.5441831e-09 -7.1669753e-10 -1.5486345e-09 -379.18483 0 1701703 -379.18483 -379.18483 -4.5475879e-09 -1.2514346e-10 -2.5908161e-09 -1.0926804e-08 -379.18483 0 Loop time of 1.8236 on 1 procs for 933 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 = -379.183026407 -379.184825566 -379.184825566 Force two-norm initial, final = 0.589318 9.88689e-12 Force max component initial, final = 0.437696 9.56329e-12 Final line search alpha, max atom move = 1 9.56329e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6009 | 1.6009 | 1.6009 | 0.0 | 87.79 Neigh | 0.072852 | 0.072852 | 0.072852 | 0.0 | 3.99 Comm | 0.039321 | 0.039321 | 0.039321 | 0.0 | 2.16 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.01 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.05 Other | | 0.1094 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 Neighbor list builds = 93 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1701703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701703 -379.13289 -379.13289 -139.27367 -563.25045 -205.56528 350.99471 -379.13289 0 1701800 -379.13355 -379.13355 7.4316383 6.9221726 14.955255 0.4174877 -379.13355 0 1701900 -379.13357 -379.13357 -0.077787117 0.66625065 1.6251195 -2.5247315 -379.13357 0 1702000 -379.13357 -379.13357 1.0187857 1.4421356 4.0143403 -2.400119 -379.13357 0 1702100 -379.13357 -379.13357 0.16675335 0.15991269 0.030616952 0.30973041 -379.13357 0 1702200 -379.13357 -379.13357 -0.18959021 0.02993043 0.22542379 -0.82412485 -379.13357 0 1702300 -379.13357 -379.13357 -0.024066686 0.013856489 0.013030686 -0.099087234 -379.13357 0 1702400 -379.13357 -379.13357 -0.00097126494 0.00035385601 0.00072175194 -0.0039894028 -379.13357 0 1702500 -379.13357 -379.13357 -9.5698672e-07 -8.2450571e-06 2.9791861e-05 -2.4417764e-05 -379.13357 0 1702600 -379.13357 -379.13357 5.5611093e-08 4.3211603e-08 2.225549e-08 1.0136619e-07 -379.13357 0 1702700 -379.13357 -379.13357 6.9890122e-09 3.2085713e-09 1.2825921e-08 4.9325448e-09 -379.13357 0 1702711 -379.13357 -379.13357 5.6899185e-09 6.1164364e-09 3.1954364e-09 7.7578826e-09 -379.13357 0 Loop time of 2.38426 on 1 procs for 1008 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 = -379.132887734 -379.133570563 -379.133570563 Force two-norm initial, final = 0.60988 9.72428e-12 Force max component initial, final = 0.493209 6.79098e-12 Final line search alpha, max atom move = 1 6.79098e-12 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1218 | 2.1218 | 2.1218 | 0.0 | 88.99 Neigh | 0.070775 | 0.070775 | 0.070775 | 0.0 | 2.97 Comm | 0.054316 | 0.054316 | 0.054316 | 0.0 | 2.28 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.0010614 | 0.0010614 | 0.0010614 | 0.0 | 0.04 Other | | 0.1361 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 1702711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702711 -379.10209 -379.10209 -121.90092 -432.08947 -147.52611 213.91283 -379.10209 0 1702800 -379.10231 -379.10231 7.7898521 4.1933757 13.064358 6.1118221 -379.10231 0 1702900 -379.10232 -379.10232 3.9725792 -0.69962865 5.1820658 7.4353004 -379.10232 0 1703000 -379.10233 -379.10233 3.222722 3.0633331 3.1538876 3.4509453 -379.10233 0 1703100 -379.10233 -379.10233 2.4264241 0.30696054 0.97989702 5.9924146 -379.10233 0 1703200 -379.10233 -379.10233 0.32833984 0.26124002 0.21644429 0.50733519 -379.10233 0 1703300 -379.10233 -379.10233 -0.028911344 -0.015727882 0.025064635 -0.096070784 -379.10233 0 1703317 -379.10233 -379.10233 0.044151327 0.020626409 0.03425104 0.077576531 -379.10233 0 Loop time of 1.65971 on 1 procs for 606 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 = -379.10209161 -379.10232925 -379.10232925 Force two-norm initial, final = 0.442073 8.00194e-05 Force max component initial, final = 0.378373 6.79164e-05 Final line search alpha, max atom move = 1 6.79164e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3269 | 1.3269 | 1.3269 | 0.0 | 79.95 Neigh | 0.17104 | 0.17104 | 0.17104 | 0.0 | 10.31 Comm | 0.028962 | 0.028962 | 0.028962 | 0.0 | 1.75 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.04 Other | | 0.132 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35834 ave 35834 max 35834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35834 Ave neighs/atom = 308.914 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 : 1703317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703317 -379.09312 -379.09312 -38.860121 -122.31198 -59.09353 64.825143 -379.09312 0 1703400 -379.09317 -379.09317 0.17963954 -0.51967146 3.9956189 -2.9370288 -379.09317 0 1703500 -379.09317 -379.09317 -4.2670744 -2.1173408 -3.7857126 -6.8981699 -379.09317 0 1703600 -379.09317 -379.09317 1.5178875 -0.087411155 1.5991201 3.0419535 -379.09317 0 1703700 -379.09317 -379.09317 0.45598304 0.4292293 1.1005518 -0.16183199 -379.09317 0 1703800 -379.09317 -379.09317 0.087388091 0.35512437 -0.02140565 -0.071554447 -379.09317 0 1703900 -379.09317 -379.09317 0.19536616 0.24039324 0.16547168 0.18023356 -379.09317 0 1704000 -379.09317 -379.09317 0.088947577 0.13191163 0.04182684 0.093104265 -379.09317 0 1704100 -379.09317 -379.09317 -0.0072307537 -0.04637112 0.034455789 -0.0097769295 -379.09317 0 1704200 -379.09317 -379.09317 2.4844481e-05 -0.00023613274 0.00046313797 -0.00015247178 -379.09317 0 1704300 -379.09317 -379.09317 7.2480057e-05 0.00011444145 0.00012718655 -2.4187826e-05 -379.09317 0 1704342 -379.09317 -379.09317 1.3627536e-06 -4.1835376e-05 5.8202466e-05 -1.227883e-05 -379.09317 0 Loop time of 2.41881 on 1 procs for 1025 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 = -379.0931232 -379.093172064 -379.093172064 Force two-norm initial, final = 0.132234 6.88107e-08 Force max component initial, final = 0.107105 5.09664e-08 Final line search alpha, max atom move = 1 5.09664e-08 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0832 | 2.0832 | 2.0832 | 0.0 | 86.12 Neigh | 0.050312 | 0.050312 | 0.050312 | 0.0 | 2.08 Comm | 0.084851 | 0.084851 | 0.084851 | 0.0 | 3.51 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.0011418 | 0.0011418 | 0.0011418 | 0.0 | 0.05 Other | | 0.1991 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35842 ave 35842 max 35842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35842 Ave neighs/atom = 308.983 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 : 1704342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704342 -379.10693 -379.10693 52.248934 228.83089 38.515177 -110.59926 -379.10693 0 1704400 -379.10701 -379.10701 7.8038068 4.1334859 11.158485 8.1194496 -379.10701 0 1704500 -379.10702 -379.10702 0.82864676 1.4328206 1.0206072 0.032512509 -379.10702 0 1704600 -379.10702 -379.10702 -0.17001342 -0.067530299 -0.16601944 -0.27649052 -379.10702 0 1704700 -379.10702 -379.10702 0.056153934 0.12679567 0.061378143 -0.019712006 -379.10702 0 1704800 -379.10702 -379.10702 0.007691489 0.00023048382 -0.0024549699 0.025298953 -379.10702 0 1704900 -379.10702 -379.10702 -0.0070427207 0.0092266776 -0.029462325 -0.00089251428 -379.10702 0 1705000 -379.10702 -379.10702 -0.00015857189 -0.0010569589 0.00063517478 -5.3931536e-05 -379.10702 0 1705100 -379.10702 -379.10702 -9.7002585e-07 -3.5463644e-07 -2.9413802e-06 3.8593906e-07 -379.10702 0 1705200 -379.10702 -379.10702 -5.7124265e-07 -8.1452938e-07 -4.6772249e-07 -4.3147607e-07 -379.10702 0 1705280 -379.10702 -379.10702 3.5775192e-10 8.2449773e-10 -1.2504553e-09 1.4992134e-09 -379.10702 0 Loop time of 2.11794 on 1 procs for 938 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 = -379.106926203 -379.107021376 -379.107021376 Force two-norm initial, final = 0.225573 3.58438e-12 Force max component initial, final = 0.200379 1.31295e-12 Final line search alpha, max atom move = 1 1.31295e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9001 | 1.9001 | 1.9001 | 0.0 | 89.72 Neigh | 0.021987 | 0.021987 | 0.021987 | 0.0 | 1.04 Comm | 0.047904 | 0.047904 | 0.047904 | 0.0 | 2.26 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.05 Other | | 0.1466 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705280 -379.14262 -379.14262 103.51105 497.66794 121.62098 -308.75578 -379.14262 0 1705300 -379.14294 -379.14294 -4.6421514 -9.7857454 -22.284225 18.143516 -379.14294 0 1705400 -379.14307 -379.14307 -1.0378633 -3.9996837 -2.6805395 3.5666332 -379.14307 0 1705500 -379.14308 -379.14308 2.6170097 3.6122544 4.0647009 0.17407391 -379.14308 0 1705600 -379.14309 -379.14309 1.3336936 1.5531173 1.7094721 0.7384915 -379.14309 0 1705700 -379.14309 -379.14309 0.01656533 -0.42694838 0.26542766 0.21121672 -379.14309 0 1705800 -379.14309 -379.14309 0.065751669 0.051199314 0.044200577 0.10185512 -379.14309 0 1705900 -379.14309 -379.14309 -0.047563717 -0.053985833 -0.034534676 -0.054170641 -379.14309 0 1706000 -379.14309 -379.14309 -0.060798206 -0.087923102 -0.024685512 -0.069786004 -379.14309 0 1706100 -379.14309 -379.14309 -0.00083046331 -0.0038787312 -0.0051997392 0.0065870804 -379.14309 0 1706200 -379.14309 -379.14309 -7.141924e-05 -2.8578983e-05 -1.02748e-05 -0.00017540394 -379.14309 0 1706300 -379.14309 -379.14309 -5.6926964e-06 -4.3091539e-05 2.4148092e-05 1.865358e-06 -379.14309 0 1706400 -379.14309 -379.14309 -1.7775932e-08 -2.8660883e-07 5.4893801e-07 -3.1565697e-07 -379.14309 0 1706485 -379.14309 -379.14309 -4.1822936e-09 2.5179726e-09 -8.1014153e-09 -6.9634379e-09 -379.14309 0 Loop time of 2.64179 on 1 procs for 1205 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 = -379.142624863 -379.143085701 -379.143085701 Force two-norm initial, final = 0.524784 1.057e-11 Force max component initial, final = 0.435792 7.09407e-12 Final line search alpha, max atom move = 1 7.09407e-12 Iterations, force evaluations = 1205 2410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2933 | 2.2933 | 2.2933 | 0.0 | 86.81 Neigh | 0.11081 | 0.11081 | 0.11081 | 0.0 | 4.19 Comm | 0.063421 | 0.063421 | 0.063421 | 0.0 | 2.40 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.01 Modify | 0.0013604 | 0.0013604 | 0.0013604 | 0.0 | 0.05 Other | | 0.1726 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 Neighbor list builds = 130 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1706485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706485 -379.19903 -379.19903 60.008005 542.45817 172.89429 -535.32844 -379.19903 0 1706500 -379.19999 -379.19999 8.2393008 -147.53816 -75.308795 247.56486 -379.19999 0 1706600 -379.20046 -379.20046 -2.3701241 -9.2514058 1.1363173 1.0047162 -379.20046 0 1706700 -379.20047 -379.20047 2.0761953 -1.9265584 2.1538891 6.0012551 -379.20047 0 1706800 -379.20047 -379.20047 -1.3265816 0.89468506 -1.4176472 -3.4567825 -379.20047 0 1706900 -379.20047 -379.20047 0.12379902 0.23456036 0.093056201 0.04378049 -379.20047 0 1707000 -379.20047 -379.20047 0.03455806 0.077071228 0.033430468 -0.006827515 -379.20047 0 1707100 -379.20047 -379.20047 0.0037327296 0.0032232429 0.0039171166 0.0040578293 -379.20047 0 1707200 -379.20047 -379.20047 -2.5845056e-05 -0.00010116113 4.6135896e-05 -2.2509937e-05 -379.20047 0 1707296 -379.20047 -379.20047 -1.3429862e-07 -2.07057e-06 1.815511e-06 -1.4783683e-07 -379.20047 0 Loop time of 1.8172 on 1 procs for 811 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 = -379.199032263 -379.200473535 -379.200473535 Force two-norm initial, final = 0.687237 3.14676e-09 Force max component initial, final = 0.475001 1.81223e-09 Final line search alpha, max atom move = 1 1.81223e-09 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5829 | 1.5829 | 1.5829 | 0.0 | 87.10 Neigh | 0.061033 | 0.061033 | 0.061033 | 0.0 | 3.36 Comm | 0.051136 | 0.051136 | 0.051136 | 0.0 | 2.81 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.05 Other | | 0.1211 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35822 ave 35822 max 35822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35822 Ave neighs/atom = 308.81 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 : 1707296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707296 -379.27878 -379.27878 -112.26787 276.91924 185.74125 -799.46409 -379.27878 0 1707300 -379.28028 -379.28028 -171.55139 -403.621 511.06422 -622.09738 -379.28028 0 1707400 -379.28237 -379.28237 68.033 72.680508 76.115192 55.3033 -379.28237 0 1707500 -379.28245 -379.28245 -4.0331301 -4.8437454 -10.007009 2.7513637 -379.28245 0 1707600 -379.28245 -379.28245 1.9967634 0.90868886 1.1957683 3.8858331 -379.28245 0 1707700 -379.28245 -379.28245 0.25927278 0.73546644 0.38702818 -0.34467626 -379.28245 0 1707800 -379.28245 -379.28245 0.0090831655 -0.02934123 0.0019178092 0.054672918 -379.28245 0 1707900 -379.28245 -379.28245 -0.00023201308 0.014046572 0.00028901088 -0.015031622 -379.28245 0 1708000 -379.28245 -379.28245 -0.00023797127 0.0038466127 -0.0064137372 0.0018532107 -379.28245 0 1708100 -379.28245 -379.28245 -3.924824e-06 -3.1009178e-05 1.9161646e-05 7.3060441e-08 -379.28245 0 1708189 -379.28245 -379.28245 -9.9240412e-09 -1.766639e-08 2.7086653e-09 -1.4814399e-08 -379.28245 0 Loop time of 1.83418 on 1 procs for 893 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 = -379.278781325 -379.282454958 -379.282454958 Force two-norm initial, final = 0.76741 2.87147e-11 Force max component initial, final = 0.699939 1.54583e-11 Final line search alpha, max atom move = 1 1.54583e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5582 | 1.5582 | 1.5582 | 0.0 | 84.96 Neigh | 0.099474 | 0.099474 | 0.099474 | 0.0 | 5.42 Comm | 0.051235 | 0.051235 | 0.051235 | 0.0 | 2.79 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.06 Other | | 0.124 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 Neighbor list builds = 128 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1708189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708189 -379.389 -379.389 -257.46984 50.209907 154.783 -977.40244 -379.389 0 1708200 -379.39277 -379.39277 207.75457 314.11924 -95.838409 404.98288 -379.39277 0 1708300 -379.39463 -379.39463 57.203353 21.259633 117.14479 33.205632 -379.39463 0 1708400 -379.39476 -379.39476 2.2808698 12.274865 10.921965 -16.35422 -379.39476 0 1708500 -379.39477 -379.39477 -0.53927759 -0.72706729 0.59041924 -1.4811847 -379.39477 0 1708600 -379.39477 -379.39477 -0.042468109 -0.14325995 0.0048732399 0.010982385 -379.39477 0 1708700 -379.39477 -379.39477 -0.00066935026 -0.00056290559 -0.0011712265 -0.00027391873 -379.39477 0 1708800 -379.39477 -379.39477 -3.0806372e-06 4.8262456e-05 4.3734844e-05 -0.00010123921 -379.39477 0 1708900 -379.39477 -379.39477 1.8909613e-06 1.1707658e-06 2.5892447e-06 1.9128735e-06 -379.39477 0 1709000 -379.39477 -379.39477 1.0840285e-08 -1.7037274e-08 8.1868795e-08 -3.2310667e-08 -379.39477 0 1709004 -379.39477 -379.39477 2.4551268e-08 9.3517965e-08 -1.2403393e-07 1.0416977e-07 -379.39477 0 Loop time of 1.6953 on 1 procs for 815 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 = -379.388998658 -379.39476731 -379.39476731 Force two-norm initial, final = 0.883812 1.64126e-10 Force max component initial, final = 0.855377 1.08476e-10 Final line search alpha, max atom move = 1 1.08476e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4411 | 1.4411 | 1.4411 | 0.0 | 85.01 Neigh | 0.078663 | 0.078663 | 0.078663 | 0.0 | 4.64 Comm | 0.050022 | 0.050022 | 0.050022 | 0.0 | 2.95 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.05 Other | | 0.1244 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 111 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1709004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709004 -379.53093 -379.53093 -301.52231 32.86469 73.778274 -1011.2099 -379.53093 0 1709100 -379.5371 -379.5371 23.874177 26.905141 -28.003887 72.721277 -379.5371 0 1709200 -379.5372 -379.5372 7.7719107 14.75496 11.050546 -2.4897746 -379.5372 0 1709300 -379.53721 -379.53721 -1.0011382 -0.1079967 -2.3596893 -0.53572877 -379.53721 0 1709400 -379.53721 -379.53721 -0.16775753 -0.38158937 0.053155994 -0.17483921 -379.53721 0 1709500 -379.53721 -379.53721 0.032858892 0.023072355 0.15737885 -0.081874526 -379.53721 0 1709574 -379.53721 -379.53721 0.054300949 0.086452553 0.03841625 0.038034044 -379.53721 0 Loop time of 1.23659 on 1 procs for 570 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 = -379.530929142 -379.537205741 -379.537205741 Force two-norm initial, final = 0.911598 9.28034e-05 Force max component initial, final = 0.88449 7.55756e-05 Final line search alpha, max atom move = 1 7.55756e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98501 | 0.98501 | 0.98501 | 0.0 | 79.66 Neigh | 0.12716 | 0.12716 | 0.12716 | 0.0 | 10.28 Comm | 0.030604 | 0.030604 | 0.030604 | 0.0 | 2.47 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.05 Other | | 0.09303 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 Neighbor list builds = 167 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1709574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709574 -379.69758 -379.69758 -279.93079 131.26956 -9.9253444 -961.13659 -379.69758 0 1709600 -379.70308 -379.70308 -157.6126 -222.3967 -262.60349 12.162394 -379.70308 0 1709700 -379.70351 -379.70351 1.1797132 -0.48066858 0.0099457158 4.0098625 -379.70351 0 1709800 -379.70352 -379.70352 -0.14800825 1.1862446 0.096103574 -1.7263729 -379.70352 0 1709900 -379.70352 -379.70352 0.032565427 0.29212596 0.19666198 -0.39109166 -379.70352 0 1710000 -379.70352 -379.70352 -0.009001103 -0.016480313 -0.01354459 0.0030215943 -379.70352 0 1710100 -379.70352 -379.70352 -9.1827696e-06 1.7538577e-05 8.1403271e-06 -5.3227213e-05 -379.70352 0 1710200 -379.70352 -379.70352 7.0469909e-08 9.0651323e-08 4.2450234e-08 7.8308171e-08 -379.70352 0 1710300 -379.70352 -379.70352 1.3777105e-08 -7.716941e-09 1.4377568e-08 3.4670686e-08 -379.70352 0 1710312 -379.70352 -379.70352 -9.1019143e-11 -5.2577329e-10 -1.4176676e-09 1.6703834e-09 -379.70352 0 Loop time of 1.44279 on 1 procs for 738 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 = -379.697579206 -379.703517725 -379.703517725 Force two-norm initial, final = 0.879296 3.00593e-12 Force max component initial, final = 0.840284 1.46052e-12 Final line search alpha, max atom move = 1 1.46052e-12 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2571 | 1.2571 | 1.2571 | 0.0 | 87.13 Neigh | 0.064508 | 0.064508 | 0.064508 | 0.0 | 4.47 Comm | 0.031852 | 0.031852 | 0.031852 | 0.0 | 2.21 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.05 Other | | 0.08839 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 1710312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710312 -379.87867 -379.87867 -225.24844 274.26121 -52.946992 -897.05954 -379.87867 0 1710400 -379.884 -379.884 -0.68097327 -12.91386 2.4994462 8.3714941 -379.884 0 1710500 -379.88404 -379.88404 -3.3624869 -2.8048053 -3.2802873 -4.0023683 -379.88404 0 1710600 -379.88404 -379.88404 -0.079256418 0.088750185 0.078626332 -0.40514577 -379.88404 0 1710700 -379.88404 -379.88404 -0.023932762 -0.0063227365 -0.12592926 0.060453709 -379.88404 0 1710800 -379.88404 -379.88404 0.0011004938 0.00030279744 0.0081711084 -0.0051724245 -379.88404 0 1710816 -379.88404 -379.88404 0.024109369 0.02675111 0.02088444 0.024692557 -379.88404 0 Loop time of 0.998181 on 1 procs for 504 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 = -379.878674995 -379.884042745 -379.884042745 Force two-norm initial, final = 0.85537 3.73312e-05 Force max component initial, final = 0.783968 2.33654e-05 Final line search alpha, max atom move = 1 2.33654e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85886 | 0.85886 | 0.85886 | 0.0 | 86.04 Neigh | 0.058684 | 0.058684 | 0.058684 | 0.0 | 5.88 Comm | 0.022384 | 0.022384 | 0.022384 | 0.0 | 2.24 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.01 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.05 Other | | 0.05763 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35946 ave 35946 max 35946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35946 Ave neighs/atom = 309.879 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 : 1710816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710816 -380.06276 -380.06276 -168.24787 400.01386 -21.641416 -883.11606 -380.06276 0 1710900 -380.06756 -380.06756 5.4527249 -0.54755974 16.445597 0.46013692 -380.06756 0 1711000 -380.06757 -380.06757 0.50475511 0.49325062 -1.3598827 2.3808974 -380.06757 0 1711100 -380.06757 -380.06757 -0.0082974165 -0.033286815 -0.057284983 0.065679548 -380.06757 0 1711200 -380.06757 -380.06757 -0.00012516141 -0.0017080074 0.0089630386 -0.0076305153 -380.06757 0 1711300 -380.06757 -380.06757 -3.5607343e-08 -1.6898903e-07 -9.0162011e-08 1.5232901e-07 -380.06757 0 1711388 -380.06757 -380.06757 -1.5103415e-08 -2.0972805e-08 -8.7429605e-09 -1.5594478e-08 -380.06757 0 Loop time of 1.2178 on 1 procs for 572 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 = -380.062756198 -380.067570361 -380.067570361 Force two-norm initial, final = 0.878669 2.52667e-11 Force max component initial, final = 0.771578 1.83136e-11 Final line search alpha, max atom move = 1 1.83136e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0439 | 1.0439 | 1.0439 | 0.0 | 85.72 Neigh | 0.048319 | 0.048319 | 0.048319 | 0.0 | 3.97 Comm | 0.040864 | 0.040864 | 0.040864 | 0.0 | 3.36 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.01623 | 0.01623 | 0.01623 | 0.0 | 1.33 Other | | 0.06839 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 1711388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711388 -380.23902 -380.23902 -159.12347 424.75189 52.431349 -954.55364 -380.23902 0 1711400 -380.24253 -380.24253 39.119938 -0.88986718 91.452006 26.797674 -380.24253 0 1711500 -380.24341 -380.24341 2.453045 6.2253959 5.660068 -4.526329 -380.24341 0 1711600 -380.24341 -380.24341 1.4578362 1.7453594 1.4727132 1.1554359 -380.24341 0 1711700 -380.24342 -380.24342 -0.24441963 -0.050019553 -0.6956065 0.012367157 -380.24342 0 1711800 -380.24342 -380.24342 0.062619275 0.1836522 0.018108457 -0.013902836 -380.24342 0 1711900 -380.24342 -380.24342 0.018413655 -0.0077374995 0.029357155 0.033621308 -380.24342 0 1712000 -380.24342 -380.24342 0.0011067343 0.0025287806 -0.00065769381 0.0014491162 -380.24342 0 1712100 -380.24342 -380.24342 -8.6786002e-07 -6.7186084e-07 -6.9450656e-07 -1.2372127e-06 -380.24342 0 1712200 -380.24342 -380.24342 -3.1678773e-09 -3.9030648e-09 -7.2086646e-09 1.6080974e-09 -380.24342 0 1712246 -380.24342 -380.24342 8.0185083e-09 2.4347492e-09 1.0130801e-08 1.1489974e-08 -380.24342 0 Loop time of 2.03769 on 1 procs for 858 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 = -380.239017693 -380.243415467 -380.243415467 Force two-norm initial, final = 0.939178 1.48287e-11 Force max component initial, final = 0.833847 1.00407e-11 Final line search alpha, max atom move = 1 1.00407e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6967 | 1.6967 | 1.6967 | 0.0 | 83.27 Neigh | 0.088265 | 0.088265 | 0.088265 | 0.0 | 4.33 Comm | 0.092826 | 0.092826 | 0.092826 | 0.0 | 4.56 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.05 Other | | 0.1587 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35982 ave 35982 max 35982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35982 Ave neighs/atom = 310.19 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 : 1712246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712246 -380.39852 -380.39852 -207.90547 260.2153 103.37073 -987.30245 -380.39852 0 1712300 -380.40192 -380.40192 -36.407915 -6.3195935 -39.719868 -63.184284 -380.40192 0 1712400 -380.40205 -380.40205 0.56992699 -2.3055787 5.0312183 -1.0158586 -380.40205 0 1712500 -380.40205 -380.40205 -0.023807443 0.002916439 -0.039039454 -0.035299314 -380.40205 0 1712509 -380.40205 -380.40205 -0.10449646 -0.0016918171 -0.081296555 -0.23050101 -380.40205 0 Loop time of 0.621155 on 1 procs for 263 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 = -380.39851566 -380.402054692 -380.402054692 Force two-norm initial, final = 0.916258 0.00021497 Force max component initial, final = 0.862341 0.000201398 Final line search alpha, max atom move = 1 0.000201398 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48661 | 0.48661 | 0.48661 | 0.0 | 78.34 Neigh | 0.075806 | 0.075806 | 0.075806 | 0.0 | 12.20 Comm | 0.023975 | 0.023975 | 0.023975 | 0.0 | 3.86 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.05 Other | | 0.0344 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5923 ave 5923 max 5923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35986 ave 35986 max 35986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35986 Ave neighs/atom = 310.224 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 : 1712509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712509 -380.53389 -380.53389 -301.56868 -104.80641 91.533972 -891.43359 -380.53389 0 1712600 -380.53617 -380.53617 24.261574 21.851056 5.7022074 45.231459 -380.53617 0 1712700 -380.53619 -380.53619 0.0021302866 0.15681645 0.11426277 -0.26468836 -380.53619 0 1712800 -380.53619 -380.53619 0.0030728953 -0.053584912 0.072231013 -0.0094274157 -380.53619 0 1712868 -380.53619 -380.53619 -0.0025186542 0.010907515 -0.012762911 -0.0057005669 -380.53619 0 Loop time of 0.897206 on 1 procs for 359 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 = -380.533886563 -380.536190396 -380.536190396 Force two-norm initial, final = 0.802411 1.88059e-05 Force max component initial, final = 0.7785 1.11423e-05 Final line search alpha, max atom move = 1 1.11423e-05 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72991 | 0.72991 | 0.72991 | 0.0 | 81.35 Neigh | 0.074674 | 0.074674 | 0.074674 | 0.0 | 8.32 Comm | 0.019851 | 0.019851 | 0.019851 | 0.0 | 2.21 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.04 Other | | 0.07231 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36022 ave 36022 max 36022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36022 Ave neighs/atom = 310.534 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 : 1712868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712868 -380.64027 -380.64027 -352.91939 -441.69687 96.837186 -713.89849 -380.64027 0 1712900 -380.64143 -380.64143 -9.5366952 55.775888 -26.973171 -57.412803 -380.64143 0 1713000 -380.64157 -380.64157 4.8359612 20.473369 -10.43333 4.467845 -380.64157 0 1713100 -380.64158 -380.64158 -0.089018687 -0.60473798 -0.38808465 0.72576657 -380.64158 0 1713200 -380.64158 -380.64158 -0.014265405 -0.014961951 -0.024721982 -0.003112283 -380.64158 0 1713300 -380.64158 -380.64158 0.00024598828 0.00024300962 0.00018153104 0.00031342418 -380.64158 0 1713381 -380.64158 -380.64158 -9.3891015e-07 -3.6401616e-06 -6.2367758e-06 7.060207e-06 -380.64158 0 Loop time of 1.0725 on 1 procs for 513 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 = -380.640268133 -380.64157841 -380.64157841 Force two-norm initial, final = 0.745757 1.04849e-08 Force max component initial, final = 0.623338 6.16488e-09 Final line search alpha, max atom move = 1 6.16488e-09 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90391 | 0.90391 | 0.90391 | 0.0 | 84.28 Neigh | 0.069044 | 0.069044 | 0.069044 | 0.0 | 6.44 Comm | 0.026557 | 0.026557 | 0.026557 | 0.0 | 2.48 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.06 Other | | 0.07228 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36070 ave 36070 max 36070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36070 Ave neighs/atom = 310.948 Neighbor list builds = 88 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1713381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713381 -380.71586 -380.71586 -334.22969 -630.97629 152.67664 -524.38941 -380.71586 0 1713400 -380.71644 -380.71644 -9.8321972 -32.422828 11.017913 -8.091677 -380.71644 0 1713500 -380.71659 -380.71659 18.66024 3.2200981 6.2296816 46.530941 -380.71659 0 1713600 -380.7166 -380.7166 -0.72826672 -3.2460467 0.45396423 0.60728227 -380.7166 0 1713700 -380.7166 -380.7166 -0.0067511072 -0.34800648 -0.048819139 0.3765723 -380.7166 0 1713800 -380.7166 -380.7166 0.00044692673 -0.0027301979 0.0023567958 0.0017141824 -380.7166 0 1713900 -380.7166 -380.7166 1.1880368e-05 -2.2736375e-06 4.661001e-06 3.325374e-05 -380.7166 0 1714000 -380.7166 -380.7166 1.3631198e-06 5.8059706e-06 -4.8864171e-06 3.1698059e-06 -380.7166 0 1714100 -380.7166 -380.7166 1.1439193e-07 8.708786e-08 -9.1388187e-08 3.4747611e-07 -380.7166 0 1714200 -380.7166 -380.7166 -2.3579522e-09 -6.0142888e-09 -4.4361169e-09 3.376549e-09 -380.7166 0 1714209 -380.7166 -380.7166 1.0807973e-08 1.2019194e-08 1.6987678e-08 3.4170471e-09 -380.7166 0 Loop time of 2.64176 on 1 procs for 828 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 = -380.715864224 -380.716597433 -380.716597433 Force two-norm initial, final = 0.731919 1.88464e-11 Force max component initial, final = 0.550808 1.48218e-11 Final line search alpha, max atom move = 1 1.48218e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1894 | 2.1894 | 2.1894 | 0.0 | 82.88 Neigh | 0.17791 | 0.17791 | 0.17791 | 0.0 | 6.73 Comm | 0.079384 | 0.079384 | 0.079384 | 0.0 | 3.00 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0010343 | 0.0010343 | 0.0010343 | 0.0 | 0.04 Other | | 0.1938 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 110 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1714209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714209 -380.76189 -380.76189 -267.69096 -699.07035 237.49247 -341.49499 -380.76189 0 1714300 -380.7623 -380.7623 5.4081998 11.240336 0.94682348 4.0374399 -380.7623 0 1714400 -380.76231 -380.76231 2.3413267 1.90415 3.2916823 1.8281478 -380.76231 0 1714500 -380.76231 -380.76231 -0.35394937 -0.26345385 -0.023391576 -0.77500268 -380.76231 0 1714600 -380.76231 -380.76231 0.01834567 -0.071535333 0.12645085 0.00012148869 -380.76231 0 1714700 -380.76231 -380.76231 0.077054753 0.073336025 0.090188592 0.06763964 -380.76231 0 1714800 -380.76231 -380.76231 -0.013102527 -0.011101753 0.0051154521 -0.03332128 -380.76231 0 1714900 -380.76231 -380.76231 -0.00093759827 -0.0012891304 -0.00073710942 -0.00078655498 -380.76231 0 1715000 -380.76231 -380.76231 1.7217784e-05 1.2521215e-05 2.0960561e-05 1.8171576e-05 -380.76231 0 1715100 -380.76231 -380.76231 -5.7240679e-09 -8.70799e-09 -8.9659625e-09 5.0174866e-10 -380.76231 0 1715150 -380.76231 -380.76231 7.2373212e-09 9.0941964e-09 7.0406293e-09 5.5771378e-09 -380.76231 0 Loop time of 2.33519 on 1 procs for 941 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.761886619 -380.762309873 -380.762309873 Force two-norm initial, final = 0.71126 1.28671e-11 Force max component initial, final = 0.610113 7.9387e-12 Final line search alpha, max atom move = 1 7.9387e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0329 | 2.0329 | 2.0329 | 0.0 | 87.05 Neigh | 0.065298 | 0.065298 | 0.065298 | 0.0 | 2.80 Comm | 0.037729 | 0.037729 | 0.037729 | 0.0 | 1.62 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 0.04 Other | | 0.1981 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1715150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715150 -380.78068 -380.78068 -133.72925 -598.05086 342.61295 -145.74983 -380.78068 0 1715200 -380.78089 -380.78089 2.1209957 2.5476425 2.6842164 1.1311281 -380.78089 0 1715300 -380.7809 -380.7809 0.52946515 1.6511878 -1.3528165 1.2900241 -380.7809 0 1715400 -380.7809 -380.7809 -0.75901461 -1.839911 -0.064050631 -0.37308222 -380.7809 0 1715500 -380.7809 -380.7809 0.15379598 0.27074319 -0.36481269 0.55545743 -380.7809 0 1715600 -380.7809 -380.7809 0.0091822806 -0.125426 0.3507343 -0.19776146 -380.7809 0 1715700 -380.7809 -380.7809 -0.014621764 -0.028041643 -0.0049420015 -0.010881647 -380.7809 0 1715800 -380.7809 -380.7809 0.0028707588 0.0047978151 0.00092244627 0.0028920151 -380.7809 0 1715900 -380.7809 -380.7809 0.00053255238 0.0024732349 -0.0026373977 0.0017618199 -380.7809 0 1715949 -380.7809 -380.7809 -2.6597527e-05 -3.2423904e-05 -3.2684593e-05 -1.4684082e-05 -380.7809 0 Loop time of 1.61073 on 1 procs for 799 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 = -380.780676539 -380.780897966 -380.780897966 Force two-norm initial, final = 0.61507 4.89952e-08 Force max component initial, final = 0.521849 2.85077e-08 Final line search alpha, max atom move = 1 2.85077e-08 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4547 | 1.4547 | 1.4547 | 0.0 | 90.31 Neigh | 0.0081048 | 0.0081048 | 0.0081048 | 0.0 | 0.50 Comm | 0.041792 | 0.041792 | 0.041792 | 0.0 | 2.59 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.05 Other | | 0.1052 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1715949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715949 -380.77391 -380.77391 48.043412 -357.53349 451.79875 49.864974 -380.77391 0 1716000 -380.77405 -380.77405 4.4464507 -0.90882654 1.5482613 12.699917 -380.77405 0 1716100 -380.77405 -380.77405 3.0618322 3.1838871 3.9493005 2.0523088 -380.77405 0 1716200 -380.77405 -380.77405 0.044213948 -0.012861064 0.053936845 0.091566065 -380.77405 0 1716300 -380.77405 -380.77405 0.021153977 0.015857526 0.039157888 0.0084465172 -380.77405 0 1716400 -380.77405 -380.77405 0.00057368121 0.00055491902 0.00056007597 0.00060604863 -380.77405 0 1716500 -380.77405 -380.77405 -3.4901511e-08 6.9094313e-06 -9.7873208e-06 2.773185e-06 -380.77405 0 1716600 -380.77405 -380.77405 -3.6135502e-06 -3.0453748e-06 -4.193968e-06 -3.6013078e-06 -380.77405 0 1716700 -380.77405 -380.77405 -4.6993832e-08 -3.5917931e-08 -6.437865e-08 -4.0684916e-08 -380.77405 0 1716799 -380.77405 -380.77405 -5.2157776e-10 1.1352095e-09 -1.5093213e-09 -1.1906215e-09 -380.77405 0 Loop time of 1.44841 on 1 procs for 850 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.773914644 -380.774051713 -380.774051713 Force two-norm initial, final = 0.504735 2.34604e-12 Force max component initial, final = 0.394194 1.3165e-12 Final line search alpha, max atom move = 1 1.3165e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2937 | 1.2937 | 1.2937 | 0.0 | 89.32 Neigh | 0.020968 | 0.020968 | 0.020968 | 0.0 | 1.45 Comm | 0.033278 | 0.033278 | 0.033278 | 0.0 | 2.30 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.06 Other | | 0.09936 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1716799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716799 -380.77824 -380.77824 -29.109871 -14.904203 -38.486535 -33.938875 -380.77824 0 1716800 -380.77824 -380.77824 3.3972226 12.656699 -3.4540327 0.9890019 -380.77824 0 1716900 -380.77825 -380.77825 -0.69161978 -1.1583952 0.73968345 -1.6561476 -380.77825 0 1717000 -380.77825 -380.77825 -0.099686394 -0.10378938 0.013581767 -0.20885157 -380.77825 0 1717100 -380.77825 -380.77825 -0.0020313817 -0.0028290438 0.057032232 -0.060297334 -380.77825 0 1717200 -380.77825 -380.77825 -0.00024931758 -0.0014678207 0.0007908215 -7.0953505e-05 -380.77825 0 1717300 -380.77825 -380.77825 -1.3599642e-08 2.504276e-07 -3.3721867e-07 4.5992138e-08 -380.77825 0 1717400 -380.77825 -380.77825 1.5999701e-08 5.4442527e-09 2.017628e-08 2.237857e-08 -380.77825 0 1717408 -380.77825 -380.77825 2.7494379e-08 5.6967092e-08 2.0477573e-08 5.0384728e-09 -380.77825 0 Loop time of 1.21468 on 1 procs for 609 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 = -380.778244634 -380.778247211 -380.778247211 Force two-norm initial, final = 0.046789 5.30856e-11 Force max component initial, final = 0.0335806 4.97043e-11 Final line search alpha, max atom move = 1 4.97043e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0874 | 1.0874 | 1.0874 | 0.0 | 89.52 Neigh | 0.0018792 | 0.0018792 | 0.0018792 | 0.0 | 0.15 Comm | 0.02374 | 0.02374 | 0.02374 | 0.0 | 1.95 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.05 Other | | 0.1008 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1717408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717408 -380.74786 -380.74786 230.83046 -78.548136 547.32435 223.71517 -380.74786 0 1717500 -380.74805 -380.74805 -0.028833142 1.6765537 -1.6489916 -0.11406152 -380.74805 0 1717600 -380.74806 -380.74806 -2.0638182 -2.0552364 -1.4637384 -2.6724799 -380.74806 0 1717700 -380.74806 -380.74806 -0.71032408 -0.86222211 -0.48240482 -0.78634531 -380.74806 0 1717800 -380.74806 -380.74806 -0.021316439 -0.029692679 -0.016837815 -0.017418822 -380.74806 0 1717900 -380.74806 -380.74806 0.00066819364 0.0011455499 -0.00035378143 0.0012128124 -380.74806 0 1718000 -380.74806 -380.74806 1.0148777e-05 1.9118649e-05 4.8454469e-06 6.4822353e-06 -380.74806 0 1718100 -380.74806 -380.74806 -3.2744296e-07 -5.7644619e-08 -4.2352483e-08 -8.8233179e-07 -380.74806 0 1718200 -380.74806 -380.74806 -1.4137412e-07 3.5018898e-08 -1.5365157e-07 -3.054897e-07 -380.74806 0 1718226 -380.74806 -380.74806 -3.1711835e-08 -4.1933843e-08 -1.7249326e-08 -3.5952338e-08 -380.74806 0 Loop time of 1.57041 on 1 procs for 818 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 = -380.747858041 -380.748057911 -380.748057911 Force two-norm initial, final = 0.521272 5.21086e-11 Force max component initial, final = 0.477547 3.66006e-11 Final line search alpha, max atom move = 1 3.66006e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3772 | 1.3772 | 1.3772 | 0.0 | 87.69 Neigh | 0.048402 | 0.048402 | 0.048402 | 0.0 | 3.08 Comm | 0.034319 | 0.034319 | 0.034319 | 0.0 | 2.19 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.05 Other | | 0.1095 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 66 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1718226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718226 -380.6979 -380.6979 367.6272 127.12058 584.51219 391.24884 -380.6979 0 1718300 -380.69835 -380.69835 -20.405977 -22.264116 -21.660118 -17.293697 -380.69835 0 1718400 -380.69836 -380.69836 0.14186781 1.2314464 0.5331315 -1.3389745 -380.69836 0 1718500 -380.69836 -380.69836 0.22469732 -0.42708625 0.078492008 1.0226862 -380.69836 0 1718600 -380.69836 -380.69836 0.51131732 1.5582437 0.53647114 -0.56076291 -380.69836 0 1718700 -380.69836 -380.69836 0.0095838678 0.00091689025 0.015847019 0.011987694 -380.69836 0 1718800 -380.69836 -380.69836 0.00018579217 0.00056822193 -0.00071798538 0.00070713997 -380.69836 0 1718900 -380.69836 -380.69836 3.134395e-05 0.00023788215 -0.00011601412 -2.783618e-05 -380.69836 0 1718992 -380.69836 -380.69836 -2.2020904e-08 -3.378565e-07 -8.2191523e-07 1.093709e-06 -380.69836 0 Loop time of 1.63412 on 1 procs for 766 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 = -380.697899463 -380.698363012 -380.698363012 Force two-norm initial, final = 0.626489 1.41005e-09 Force max component initial, final = 0.510077 9.5458e-10 Final line search alpha, max atom move = 1 9.5458e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.388 | 1.388 | 1.388 | 0.0 | 84.94 Neigh | 0.11664 | 0.11664 | 0.11664 | 0.0 | 7.14 Comm | 0.035708 | 0.035708 | 0.035708 | 0.0 | 2.19 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.05 Other | | 0.09282 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 118 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1718992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718992 -380.63617 -380.63617 417.44241 161.85959 548.97739 541.49026 -380.63617 0 1719000 -380.63683 -380.63683 47.267712 75.545838 24.712686 41.544612 -380.63683 0 1719100 -380.6372 -380.6372 3.646332 10.507822 -2.0778467 2.5090205 -380.6372 0 1719200 -380.6372 -380.6372 -0.06640192 -1.031106 -1.0971667 1.9290669 -380.6372 0 1719300 -380.6372 -380.6372 -0.25825778 -0.16837987 -1.2983072 0.69191376 -380.6372 0 1719400 -380.6372 -380.6372 -0.099310403 -0.17911566 -0.13787436 0.019058814 -380.6372 0 1719500 -380.6372 -380.6372 -0.078145933 -0.0085781744 0.065298167 -0.29115779 -380.6372 0 1719600 -380.6372 -380.6372 -0.096065214 -0.16343382 -0.17868563 0.053923801 -380.6372 0 1719700 -380.6372 -380.6372 0.019169506 0.031084693 -0.039516739 0.065940565 -380.6372 0 1719800 -380.6372 -380.6372 0.00019034395 0.00019130788 -0.00023572597 0.00061544995 -380.6372 0 1719900 -380.6372 -380.6372 2.2048165e-05 8.2491851e-05 -7.9061144e-05 6.2713788e-05 -380.6372 0 1720000 -380.6372 -380.6372 -4.3998077e-07 -1.5767289e-06 -1.6895922e-06 1.9463788e-06 -380.6372 0 1720100 -380.6372 -380.6372 -1.6356023e-07 -2.6500893e-07 -2.4285031e-07 1.7178557e-08 -380.6372 0 1720121 -380.6372 -380.6372 -1.2363668e-08 -1.4642834e-08 -8.3462352e-09 -1.4101936e-08 -380.6372 0 Loop time of 2.25163 on 1 procs for 1129 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 = -380.636172519 -380.637201006 -380.637201006 Force two-norm initial, final = 0.694427 2.28318e-11 Force max component initial, final = 0.479192 1.27862e-11 Final line search alpha, max atom move = 1 1.27862e-11 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.002 | 2.002 | 2.002 | 0.0 | 88.91 Neigh | 0.047137 | 0.047137 | 0.047137 | 0.0 | 2.09 Comm | 0.04781 | 0.04781 | 0.04781 | 0.0 | 2.12 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.0012572 | 0.0012572 | 0.0012572 | 0.0 | 0.06 Other | | 0.1532 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36046 ave 36046 max 36046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36046 Ave neighs/atom = 310.741 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 : 1720121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720121 -380.57168 -380.57168 278.38008 -159.602 442.42532 552.31691 -380.57168 0 1720200 -380.57288 -380.57288 -45.479294 -35.125549 -39.024808 -62.287524 -380.57288 0 1720300 -380.57289 -380.57289 -0.068809077 -0.67061653 -0.43300125 0.89719055 -380.57289 0 1720400 -380.57289 -380.57289 -0.091524756 -0.35854926 -0.10297993 0.18695491 -380.57289 0 1720500 -380.57289 -380.57289 -0.0068765625 0.058026225 0.063034383 -0.1416903 -380.57289 0 1720600 -380.57289 -380.57289 0.03853578 0.042979886 0.039576749 0.033050705 -380.57289 0 1720700 -380.57289 -380.57289 -8.4971227e-05 9.0187415e-05 0.0010482766 -0.0013933777 -380.57289 0 1720800 -380.57289 -380.57289 2.7135626e-05 6.6750012e-06 0.00012849549 -5.3763618e-05 -380.57289 0 1720900 -380.57289 -380.57289 -1.0952821e-07 7.6954814e-08 -5.1160223e-08 -3.5437921e-07 -380.57289 0 1720987 -380.57289 -380.57289 6.692863e-09 2.6104309e-08 1.2335134e-08 -1.8360854e-08 -380.57289 0 Loop time of 1.64691 on 1 procs for 866 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 = -380.571675528 -380.57289297 -380.57289297 Force two-norm initial, final = 0.641766 3.00732e-11 Force max component initial, final = 0.482254 2.28029e-11 Final line search alpha, max atom move = 1 2.28029e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4114 | 1.4114 | 1.4114 | 0.0 | 85.70 Neigh | 0.083926 | 0.083926 | 0.083926 | 0.0 | 5.10 Comm | 0.040383 | 0.040383 | 0.040383 | 0.0 | 2.45 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 0.05 Other | | 0.1101 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36070 ave 36070 max 36070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36070 Ave neighs/atom = 310.948 Neighbor list builds = 106 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 : 1720987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720987 -380.50863 -380.50863 81.002178 -523.00436 316.40533 449.60556 -380.50863 0 1721000 -380.50935 -380.50935 51.462568 36.674397 51.322908 66.3904 -380.50935 0 1721100 -380.50954 -380.50954 -2.3039942 -1.3759082 -5.7579822 0.22190782 -380.50954 0 1721200 -380.50954 -380.50954 2.0053944 1.8674532 4.4076494 -0.25891942 -380.50954 0 1721300 -380.50954 -380.50954 -1.1415461 -2.6839238 -1.2831616 0.54244715 -380.50954 0 1721400 -380.50954 -380.50954 0.049630587 0.019016584 0.10445511 0.025420067 -380.50954 0 1721500 -380.50954 -380.50954 0.0032494446 0.0011206832 0.010985653 -0.0023580022 -380.50954 0 1721600 -380.50954 -380.50954 0.0014212199 0.0012954194 0.0018217451 0.0011464953 -380.50954 0 1721700 -380.50954 -380.50954 2.7161834e-06 4.2743942e-05 9.8060191e-05 -0.00013265558 -380.50954 0 1721774 -380.50954 -380.50954 -1.040401e-07 -9.0395037e-08 -7.5204358e-08 -1.4652091e-07 -380.50954 0 Loop time of 1.80858 on 1 procs for 787 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 = -380.508631877 -380.50953965 -380.50953965 Force two-norm initial, final = 0.667532 1.72846e-10 Force max component initial, final = 0.456759 1.27939e-10 Final line search alpha, max atom move = 1 1.27939e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5959 | 1.5959 | 1.5959 | 0.0 | 88.24 Neigh | 0.040603 | 0.040603 | 0.040603 | 0.0 | 2.25 Comm | 0.055232 | 0.055232 | 0.055232 | 0.0 | 3.05 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.05 Other | | 0.1158 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36006 ave 36006 max 36006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36006 Ave neighs/atom = 310.397 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 : 1721774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721774 -380.45443 -380.45443 18.396571 -512.13062 208.247 359.07333 -380.45443 0 1721800 -380.45497 -380.45497 -46.478114 -25.967719 -72.629849 -40.836775 -380.45497 0 1721900 -380.45504 -380.45504 0.79070084 0.76853464 0.077477598 1.5260903 -380.45504 0 1722000 -380.45504 -380.45504 0.24655977 0.33693936 0.15517645 0.24756351 -380.45504 0 1722100 -380.45504 -380.45504 0.42817453 -0.058375637 1.1906282 0.15227103 -380.45504 0 1722200 -380.45504 -380.45504 0.054097006 0.068487133 -0.020407928 0.11421181 -380.45504 0 1722300 -380.45504 -380.45504 -0.0065868029 0.00057160214 0.0052055985 -0.025537609 -380.45504 0 1722400 -380.45504 -380.45504 0.01897794 0.031475521 0.021819289 0.0036390105 -380.45504 0 1722500 -380.45504 -380.45504 -0.013151588 -0.041787696 -0.0062009608 0.0085338912 -380.45504 0 1722600 -380.45504 -380.45504 -0.00031742268 -0.00031047607 -0.00028117263 -0.00036061935 -380.45504 0 1722700 -380.45504 -380.45504 -5.911986e-05 -4.4621232e-06 -0.00018021884 7.3213853e-06 -380.45504 0 1722786 -380.45504 -380.45504 -7.746087e-07 -5.4310274e-07 -8.2594649e-07 -9.5477688e-07 -380.45504 0 Loop time of 2.9801 on 1 procs for 1012 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 = -380.45442865 -380.455035804 -380.455035804 Force two-norm initial, final = 0.579035 1.37548e-09 Force max component initial, final = 0.447304 8.33757e-10 Final line search alpha, max atom move = 1 8.33757e-10 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6958 | 2.6958 | 2.6958 | 0.0 | 90.46 Neigh | 0.027031 | 0.027031 | 0.027031 | 0.0 | 0.91 Comm | 0.076906 | 0.076906 | 0.076906 | 0.0 | 2.58 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.0011177 | 0.0011177 | 0.0011177 | 0.0 | 0.04 Other | | 0.1791 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 Neighbor list builds = 40 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1722786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722786 -380.41928 -380.41928 7.2856237 -318.59502 99.201352 241.25053 -380.41928 0 1722800 -380.41947 -380.41947 -12.465454 7.8545332 37.855399 -83.106295 -380.41947 0 1722900 -380.41954 -380.41954 -0.54010224 -10.214674 6.4871439 2.1072229 -380.41954 0 1723000 -380.41954 -380.41954 1.3946544 -0.46075658 3.2790176 1.3657022 -380.41954 0 1723100 -380.41954 -380.41954 0.054823417 -0.037549158 -0.75640245 0.95842186 -380.41954 0 1723200 -380.41954 -380.41954 0.0064614186 -0.02916875 0.09411164 -0.045558633 -380.41954 0 1723300 -380.41954 -380.41954 2.4714264e-05 -0.00012860245 0.00019874699 3.9982521e-06 -380.41954 0 1723400 -380.41954 -380.41954 2.5578621e-06 6.7653901e-06 1.3597464e-05 -1.2689268e-05 -380.41954 0 1723500 -380.41954 -380.41954 -1.8671343e-07 -4.9887449e-07 6.698831e-08 -1.282541e-07 -380.41954 0 1723600 -380.41954 -380.41954 2.2458913e-08 3.272404e-08 1.9234084e-09 3.2729291e-08 -380.41954 0 1723621 -380.41954 -380.41954 -1.0447028e-08 -3.7993204e-08 -6.5697095e-09 1.322183e-08 -380.41954 0 Loop time of 1.51667 on 1 procs for 835 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 = -380.419277993 -380.419541046 -380.419541046 Force two-norm initial, final = 0.361661 3.77757e-11 Force max component initial, final = 0.278282 3.31935e-11 Final line search alpha, max atom move = 1 3.31935e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3307 | 1.3307 | 1.3307 | 0.0 | 87.74 Neigh | 0.045326 | 0.045326 | 0.045326 | 0.0 | 2.99 Comm | 0.04241 | 0.04241 | 0.04241 | 0.0 | 2.80 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.06 Other | | 0.09714 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35990 ave 35990 max 35990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35990 Ave neighs/atom = 310.259 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 : 1723621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723621 -380.40982 -380.40982 -3.479415 -74.641732 -14.032993 78.23648 -380.40982 0 1723700 -380.40985 -380.40985 1.2324441 0.78337239 1.6386756 1.2752843 -380.40985 0 1723800 -380.40986 -380.40986 1.9923039 2.6147607 2.0662025 1.2959485 -380.40986 0 1723900 -380.40986 -380.40986 -0.036146808 0.22682534 0.03476901 -0.37003478 -380.40986 0 1724000 -380.40986 -380.40986 -0.014820526 0.040870279 -0.042401795 -0.042930061 -380.40986 0 1724100 -380.40986 -380.40986 1.2609196e-05 -1.8744633e-05 -0.00034139436 0.00039796658 -380.40986 0 1724200 -380.40986 -380.40986 -0.00019810315 -0.00022521933 -4.07433e-05 -0.00032834682 -380.40986 0 1724300 -380.40986 -380.40986 8.2520936e-06 1.7763623e-05 6.9118175e-06 8.0840678e-08 -380.40986 0 1724400 -380.40986 -380.40986 2.8949824e-09 8.5984064e-09 3.8674471e-09 -3.7809063e-09 -380.40986 0 1724500 -380.40986 -380.40986 2.0756028e-09 1.5683966e-09 2.2696711e-09 2.3887407e-09 -380.40986 0 1724540 -380.40986 -380.40986 -9.339588e-10 -3.2102528e-10 -1.1976639e-09 -1.2831872e-09 -380.40986 0 Loop time of 1.78241 on 1 procs for 919 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 = -380.409815838 -380.409855964 -380.409855964 Force two-norm initial, final = 0.0962851 1.95497e-12 Force max component initial, final = 0.0683395 1.1208e-12 Final line search alpha, max atom move = 1 1.1208e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6007 | 1.6007 | 1.6007 | 0.0 | 89.81 Neigh | 0.019188 | 0.019188 | 0.019188 | 0.0 | 1.08 Comm | 0.051456 | 0.051456 | 0.051456 | 0.0 | 2.89 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.05 Other | | 0.1099 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 1724540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724540 -380.42689 -380.42689 -29.089314 166.03909 -130.53815 -122.76888 -380.42689 0 1724600 -380.42702 -380.42702 0.46031853 2.4976006 10.599363 -11.716008 -380.42702 0 1724700 -380.42702 -380.42702 0.47492625 3.7003771 4.1097881 -6.3853865 -380.42702 0 1724800 -380.42703 -380.42703 -0.51071645 -0.58565535 -0.60072103 -0.34577297 -380.42703 0 1724900 -380.42703 -380.42703 -0.040798248 -0.095819741 -0.094200897 0.067625895 -380.42703 0 1725000 -380.42703 -380.42703 -0.59680576 -0.54407051 -0.8139685 -0.43237828 -380.42703 0 1725100 -380.42703 -380.42703 -0.0047137851 0.0028949281 -0.0132275 -0.0038087832 -380.42703 0 1725200 -380.42703 -380.42703 -0.0014034605 -0.0016876713 -0.0033904557 0.00086774549 -380.42703 0 1725260 -380.42703 -380.42703 -1.0663214e-05 -0.00048569686 0.00035290809 0.00010079913 -380.42703 0 Loop time of 1.45248 on 1 procs for 720 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 = -380.426885434 -380.427025319 -380.427025319 Force two-norm initial, final = 0.216047 5.42824e-07 Force max component initial, final = 0.145036 4.24194e-07 Final line search alpha, max atom move = 1 4.24194e-07 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3177 | 1.3177 | 1.3177 | 0.0 | 90.72 Neigh | 0.020755 | 0.020755 | 0.020755 | 0.0 | 1.43 Comm | 0.028211 | 0.028211 | 0.028211 | 0.0 | 1.94 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.05 Other | | 0.08492 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 1725260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725260 -380.46584 -380.46584 -75.939815 357.46905 -247.98788 -337.30062 -380.46584 0 1725300 -380.46638 -380.46638 3.8438313 13.535731 -1.1450779 -0.85915927 -380.46638 0 1725400 -380.4664 -380.4664 0.15708059 0.22345105 -1.221945 1.4697357 -380.4664 0 1725500 -380.46641 -380.46641 -2.5266436 -2.9737204 -2.815237 -1.7909736 -380.46641 0 1725600 -380.46641 -380.46641 -0.062447013 -0.85714925 -0.62851012 1.2983183 -380.46641 0 1725700 -380.46641 -380.46641 0.01786988 0.010914129 0.013452368 0.029243143 -380.46641 0 1725800 -380.46641 -380.46641 0.0052110309 -0.0046600906 0.015859245 0.0044339381 -380.46641 0 1725847 -380.46641 -380.46641 -0.00013692473 -6.4297201e-05 0.00014756664 -0.00049404362 -380.46641 0 Loop time of 1.46887 on 1 procs for 587 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 = -380.465843971 -380.466406182 -380.466406182 Force two-norm initial, final = 0.485178 4.69049e-07 Force max component initial, final = 0.312237 4.31582e-07 Final line search alpha, max atom move = 1 4.31582e-07 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2939 | 1.2939 | 1.2939 | 0.0 | 88.09 Neigh | 0.027511 | 0.027511 | 0.027511 | 0.0 | 1.87 Comm | 0.037365 | 0.037365 | 0.037365 | 0.0 | 2.54 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.04 Other | | 0.1093 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1725847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725847 -380.51887 -380.51887 -185.22454 366.44449 -370.85852 -551.25958 -380.51887 0 1725900 -380.51999 -380.51999 -6.1039401 -5.0075444 -1.7918493 -11.512427 -380.51999 0 1726000 -380.52001 -380.52001 -0.096322568 -1.0281033 1.3931575 -0.6540219 -380.52001 0 1726100 -380.52001 -380.52001 -0.31607861 -0.63970458 -0.73119129 0.42266002 -380.52001 0 1726200 -380.52001 -380.52001 0.008322402 0.060698771 -0.14476767 0.10903611 -380.52001 0 1726300 -380.52001 -380.52001 -0.0020453897 -0.016573928 -0.0024027092 0.012840468 -380.52001 0 1726400 -380.52001 -380.52001 -4.6673016e-05 -0.00015699075 0.00020275476 -0.00018578306 -380.52001 0 1726500 -380.52001 -380.52001 -2.6347577e-06 -1.0004348e-06 -2.6984926e-06 -4.2053458e-06 -380.52001 0 1726600 -380.52001 -380.52001 -6.5210691e-08 -1.1391858e-07 -3.7463519e-08 -4.4249972e-08 -380.52001 0 1726688 -380.52001 -380.52001 -6.0547265e-11 -3.2551563e-09 -7.1217921e-10 3.7856937e-09 -380.52001 0 Loop time of 2.09029 on 1 procs for 841 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 = -380.518867231 -380.520013437 -380.520013437 Force two-norm initial, final = 0.669489 6.46494e-12 Force max component initial, final = 0.481465 3.3068e-12 Final line search alpha, max atom move = 1 3.3068e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8636 | 1.8636 | 1.8636 | 0.0 | 89.16 Neigh | 0.052121 | 0.052121 | 0.052121 | 0.0 | 2.49 Comm | 0.049496 | 0.049496 | 0.049496 | 0.0 | 2.37 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.01 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.05 Other | | 0.1239 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 1726688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726688 -380.57986 -380.57986 -403.3443 38.318557 -510.15171 -738.19975 -380.57986 0 1726700 -380.58121 -380.58121 49.691503 -156.35008 169.21719 136.2074 -380.58121 0 1726800 -380.58156 -380.58156 -0.57666097 -0.42563541 -0.7678813 -0.53646621 -380.58156 0 1726900 -380.58156 -380.58156 -0.41608929 -0.26208394 -0.56188088 -0.42430304 -380.58156 0 1727000 -380.58156 -380.58156 0.026500846 -0.15310966 0.26208398 -0.02947178 -380.58156 0 1727100 -380.58156 -380.58156 0.019560759 0.091121797 0.090949378 -0.1233889 -380.58156 0 1727200 -380.58156 -380.58156 -0.0022174103 -0.0030284351 -0.0049389472 0.0013151513 -380.58156 0 1727300 -380.58156 -380.58156 0.00042734725 0.0005693853 0.00038008481 0.00033257162 -380.58156 0 1727400 -380.58156 -380.58156 -1.3382471e-06 -1.6922507e-05 8.0210166e-06 4.8867494e-06 -380.58156 0 1727500 -380.58156 -380.58156 2.7210702e-06 4.0854135e-06 2.6889349e-06 1.3888623e-06 -380.58156 0 1727600 -380.58156 -380.58156 -4.1592455e-08 -8.0966786e-09 -7.5005324e-08 -4.1675361e-08 -380.58156 0 1727614 -380.58156 -380.58156 2.6797358e-10 1.5853498e-09 2.2668582e-09 -3.0482872e-09 -380.58156 0 Loop time of 2.43289 on 1 procs for 926 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 = -380.579864094 -380.581560866 -380.581560866 Force two-norm initial, final = 0.794341 7.34656e-12 Force max component initial, final = 0.644635 2.66191e-12 Final line search alpha, max atom move = 1 2.66191e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1427 | 2.1427 | 2.1427 | 0.0 | 88.07 Neigh | 0.076472 | 0.076472 | 0.076472 | 0.0 | 3.14 Comm | 0.066024 | 0.066024 | 0.066024 | 0.0 | 2.71 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 0.04 Other | | 0.1465 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 1727614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727614 -380.6433 -380.6433 -482.25406 -131.80922 -618.28533 -696.66764 -380.6433 0 1727700 -380.64456 -380.64456 -6.7881406 -6.8727882 -4.6188384 -8.8727953 -380.64456 0 1727800 -380.64456 -380.64456 0.31868272 0.65682252 0.71414841 -0.41492277 -380.64456 0 1727900 -380.64456 -380.64456 0.50924288 -0.013645909 0.44420173 1.0971728 -380.64456 0 1728000 -380.64456 -380.64456 0.026173903 0.039879975 0.031507556 0.0071341786 -380.64456 0 1728100 -380.64456 -380.64456 0.035007457 0.061769429 -0.090884538 0.13413748 -380.64456 0 1728200 -380.64456 -380.64456 -0.0045737747 0.010597808 -0.0087245634 -0.015594569 -380.64456 0 1728300 -380.64456 -380.64456 0.0026316577 0.0037712129 0.0021498056 0.0019739547 -380.64456 0 1728400 -380.64456 -380.64456 2.7488803e-08 -2.493028e-08 8.4584199e-08 2.2812489e-08 -380.64456 0 1728500 -380.64456 -380.64456 -1.4167242e-08 -1.9662872e-08 -4.749489e-09 -1.8089365e-08 -380.64456 0 1728527 -380.64456 -380.64456 -4.1055102e-10 -8.324589e-09 6.4750382e-09 6.1789776e-10 -380.64456 0 Loop time of 2.32161 on 1 procs for 913 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 = -380.64329794 -380.644562925 -380.644562925 Force two-norm initial, final = 0.828829 9.43327e-12 Force max component initial, final = 0.608193 7.26442e-12 Final line search alpha, max atom move = 1 7.26442e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.099 | 2.099 | 2.099 | 0.0 | 90.41 Neigh | 0.046997 | 0.046997 | 0.046997 | 0.0 | 2.02 Comm | 0.049947 | 0.049947 | 0.049947 | 0.0 | 2.15 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.0010374 | 0.0010374 | 0.0010374 | 0.0 | 0.04 Other | | 0.1244 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 1728527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728527 -380.69574 -380.69574 -367.90034 22.889955 -654.96807 -471.6229 -380.69574 0 1728600 -380.69627 -380.69627 1.4059808 -2.5091357 4.2755905 2.4514877 -380.69627 0 1728700 -380.69627 -380.69627 -5.3126525 -6.4349663 -3.9658947 -5.5370966 -380.69627 0 1728800 -380.69627 -380.69627 3.4778563 5.2295502 1.4122412 3.7917775 -380.69627 0 1728900 -380.69627 -380.69627 0.054532255 0.55892718 0.46214751 -0.85747792 -380.69627 0 1729000 -380.69627 -380.69627 -0.00013841918 -0.0017511892 -0.0034358611 0.0047717927 -380.69627 0 1729100 -380.69627 -380.69627 3.3411609e-05 2.4504483e-05 2.6448206e-05 4.9282139e-05 -380.69627 0 1729200 -380.69627 -380.69627 6.0104187e-07 1.2317922e-06 -2.6443666e-06 3.2157e-06 -380.69627 0 1729300 -380.69627 -380.69627 -7.9098879e-08 -1.0773327e-08 -1.4354319e-07 -8.298012e-08 -380.69627 0 1729339 -380.69627 -380.69627 -3.2128588e-09 -2.2992675e-09 -4.9946431e-09 -2.3446659e-09 -380.69627 0 Loop time of 1.63003 on 1 procs for 812 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 = -380.695739208 -380.696274229 -380.696274229 Force two-norm initial, final = 0.707668 6.19715e-12 Force max component initial, final = 0.571613 4.35938e-12 Final line search alpha, max atom move = 1 4.35938e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4679 | 1.4679 | 1.4679 | 0.0 | 90.05 Neigh | 0.033527 | 0.033527 | 0.033527 | 0.0 | 2.06 Comm | 0.032655 | 0.032655 | 0.032655 | 0.0 | 2.00 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.05 Other | | 0.09496 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 47 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 : 1729339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729339 -380.7255 -380.7255 -198.19363 269.00781 -622.92872 -240.65997 -380.7255 0 1729400 -380.72575 -380.72575 6.843003 6.9942485 -1.0626421 14.597403 -380.72575 0 1729500 -380.72576 -380.72576 0.98756361 0.79806654 0.81918034 1.345444 -380.72576 0 1729600 -380.72576 -380.72576 -0.0081781335 0.19316928 0.030362107 -0.24806578 -380.72576 0 1729700 -380.72576 -380.72576 0.00096288713 0.011509731 0.022064611 -0.030685681 -380.72576 0 1729800 -380.72576 -380.72576 -1.2772341e-06 1.9577658e-05 -3.128362e-05 7.8742602e-06 -380.72576 0 1729900 -380.72576 -380.72576 4.792217e-08 1.0435673e-07 1.1552924e-07 -7.611946e-08 -380.72576 0 1729907 -380.72576 -380.72576 8.5830008e-08 5.8497332e-09 1.6562096e-07 8.6019333e-08 -380.72576 0 Loop time of 1.10975 on 1 procs for 568 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 = -380.725498299 -380.725756026 -380.725756026 Force two-norm initial, final = 0.628965 1.64441e-10 Force max component initial, final = 0.543527 1.44548e-10 Final line search alpha, max atom move = 1 1.44548e-10 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98069 | 0.98069 | 0.98069 | 0.0 | 88.37 Neigh | 0.024888 | 0.024888 | 0.024888 | 0.0 | 2.24 Comm | 0.023353 | 0.023353 | 0.023353 | 0.0 | 2.10 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.05 Other | | 0.08013 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1729907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729907 -380.72694 -380.72694 -11.676931 519.3968 -542.00696 -12.420633 -380.72694 0 1730000 -380.72715 -380.72715 0.93231016 1.4495819 1.1908369 0.15651173 -380.72715 0 1730100 -380.72715 -380.72715 0.32745965 0.97113476 0.64028492 -0.62904073 -380.72715 0 1730200 -380.72715 -380.72715 1.0272678 1.2950863 0.97181991 0.81489714 -380.72715 0 1730300 -380.72715 -380.72715 -0.45778821 -0.61786902 -0.1507488 -0.60474682 -380.72715 0 1730400 -380.72715 -380.72715 -0.21447968 -0.25567252 -0.1940968 -0.19366973 -380.72715 0 1730500 -380.72715 -380.72715 -0.012926229 0.0025174671 0.057042665 -0.098338819 -380.72715 0 1730600 -380.72715 -380.72715 0.27429621 0.42852705 0.26311205 0.13124953 -380.72715 0 1730700 -380.72715 -380.72715 0.025729362 0.031295242 0.025481823 0.020411021 -380.72715 0 1730800 -380.72715 -380.72715 2.9129853e-05 -7.5744838e-05 9.1260828e-05 7.1873568e-05 -380.72715 0 1730900 -380.72715 -380.72715 5.7373136e-07 4.2846892e-07 3.1416238e-06 -1.8488986e-06 -380.72715 0 1730990 -380.72715 -380.72715 -3.779122e-08 -5.0898633e-08 -6.7556641e-08 5.0816148e-09 -380.72715 0 Loop time of 1.90447 on 1 procs for 1083 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 = -380.726939571 -380.727154513 -380.727154513 Force two-norm initial, final = 0.655165 1.07344e-10 Force max component initial, final = 0.472862 5.89621e-11 Final line search alpha, max atom move = 1 5.89621e-11 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7158 | 1.7158 | 1.7158 | 0.0 | 90.09 Neigh | 0.0050697 | 0.0050697 | 0.0050697 | 0.0 | 0.27 Comm | 0.040845 | 0.040845 | 0.040845 | 0.0 | 2.14 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.01 Modify | 0.0011094 | 0.0011094 | 0.0011094 | 0.0 | 0.06 Other | | 0.1414 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 1730990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730990 -380.69768 -380.69768 154.75081 695.65572 -439.62577 208.22248 -380.69768 0 1731000 -380.69796 -380.69796 6.8217604 47.615492 -23.825557 -3.3246542 -380.69796 0 1731100 -380.698 -380.698 0.4162539 0.14291927 0.55522288 0.55061955 -380.698 0 1731200 -380.698 -380.698 0.31367495 0.23500998 0.39335677 0.3126581 -380.698 0 1731300 -380.698 -380.698 0.043301356 0.043557832 0.061420096 0.024926139 -380.698 0 1731400 -380.698 -380.698 2.9462544e-05 5.5895119e-05 1.0825672e-05 2.1666842e-05 -380.698 0 1731479 -380.698 -380.698 4.9329826e-08 9.5328213e-07 6.7309984e-07 -1.4783925e-06 -380.698 0 Loop time of 0.884947 on 1 procs for 489 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 = -380.697683434 -380.697995876 -380.697995876 Force two-norm initial, final = 0.741062 1.65136e-09 Force max component initial, final = 0.606905 1.28984e-09 Final line search alpha, max atom move = 1 1.28984e-09 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79018 | 0.79018 | 0.79018 | 0.0 | 89.29 Neigh | 0.017378 | 0.017378 | 0.017378 | 0.0 | 1.96 Comm | 0.019848 | 0.019848 | 0.019848 | 0.0 | 2.24 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.06 Other | | 0.05694 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1731479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731479 -380.63691 -380.63691 258.37567 724.40965 -339.81887 390.53622 -380.63691 0 1731500 -380.63734 -380.63734 -7.9869658 -27.621781 2.7151093 0.94577437 -380.63734 0 1731600 -380.63739 -380.63739 1.0002066 -0.78943941 1.4516209 2.3384383 -380.63739 0 1731700 -380.63739 -380.63739 0.030812913 -1.1100939 0.18282193 1.0197107 -380.63739 0 1731800 -380.63739 -380.63739 -0.10205539 0.12555061 -0.022308244 -0.40940852 -380.63739 0 1731900 -380.63739 -380.63739 0.014664268 -0.014967456 0.024735568 0.034224693 -380.63739 0 1732000 -380.63739 -380.63739 0.0026026569 0.0058328213 -0.003878167 0.0058533163 -380.63739 0 1732100 -380.63739 -380.63739 0.00012534705 0.0003434371 5.1438029e-05 -1.8833969e-05 -380.63739 0 1732200 -380.63739 -380.63739 1.6790009e-06 1.3034327e-06 1.9539579e-06 1.7796121e-06 -380.63739 0 1732248 -380.63739 -380.63739 8.6617862e-08 8.1717855e-08 1.2418758e-07 5.3948155e-08 -380.63739 0 Loop time of 1.47155 on 1 procs for 769 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 = -380.636908485 -380.637391378 -380.637391378 Force two-norm initial, final = 0.778386 1.515e-10 Force max component initial, final = 0.632051 1.08414e-10 Final line search alpha, max atom move = 1 1.08414e-10 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3079 | 1.3079 | 1.3079 | 0.0 | 88.88 Neigh | 0.040153 | 0.040153 | 0.040153 | 0.0 | 2.73 Comm | 0.03168 | 0.03168 | 0.03168 | 0.0 | 2.15 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.05 Other | | 0.09085 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 1732248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732248 -380.54493 -380.54493 284.2619 607.43637 -257.95461 503.30395 -380.54493 0 1732300 -380.54558 -380.54558 -7.8386468 -16.572632 -0.63331812 -6.3099901 -380.54558 0 1732400 -380.54561 -380.54561 0.068755788 -0.47587522 -0.073564889 0.75570747 -380.54561 0 1732500 -380.54561 -380.54561 0.087938827 0.36649652 0.15932027 -0.2620003 -380.54561 0 1732600 -380.54561 -380.54561 0.00037515514 0.0012735102 0.00093607502 -0.0010841199 -380.54561 0 1732700 -380.54561 -380.54561 -6.1374244e-05 -1.9557922e-05 -6.1137271e-05 -0.00010342754 -380.54561 0 1732703 -380.54561 -380.54561 1.7368799e-08 -4.0637739e-06 7.3946083e-06 -3.278728e-06 -380.54561 0 Loop time of 0.859363 on 1 procs for 455 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 = -380.544930213 -380.545608337 -380.545608337 Force two-norm initial, final = 0.727667 1.07748e-08 Force max component initial, final = 0.53008 6.45621e-09 Final line search alpha, max atom move = 1 6.45621e-09 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73541 | 0.73541 | 0.73541 | 0.0 | 85.58 Neigh | 0.050418 | 0.050418 | 0.050418 | 0.0 | 5.87 Comm | 0.020123 | 0.020123 | 0.020123 | 0.0 | 2.34 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.05 Other | | 0.05284 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 1732703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732703 -380.42399 -380.42399 245.21892 376.85523 -204.59558 563.39712 -380.42399 0 1732800 -380.42498 -380.42498 5.5428711 18.052022 14.020859 -15.444268 -380.42498 0 1732900 -380.42498 -380.42498 -0.5857584 -1.0060354 -0.75099702 -0.00024273801 -380.42498 0 1733000 -380.42498 -380.42498 0.0032578461 0.10497962 0.18078559 -0.27599167 -380.42498 0 1733100 -380.42498 -380.42498 0.095186782 0.10918391 0.078383864 0.097992574 -380.42498 0 1733188 -380.42498 -380.42498 -5.3189782e-05 0.0021282386 -0.00047391936 -0.0018138886 -380.42498 0 Loop time of 0.915429 on 1 procs for 485 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.423985505 -380.424981057 -380.424981057 Force two-norm initial, final = 0.625408 4.00934e-06 Force max component initial, final = 0.491742 1.85757e-06 Final line search alpha, max atom move = 1 1.85757e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76261 | 0.76261 | 0.76261 | 0.0 | 83.31 Neigh | 0.072915 | 0.072915 | 0.072915 | 0.0 | 7.97 Comm | 0.022693 | 0.022693 | 0.022693 | 0.0 | 2.48 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.05 Other | | 0.05665 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 104 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1733188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733188 -380.27808 -380.27808 137.15694 -0.64688165 -200.70407 612.82178 -380.27808 0 1733200 -380.27934 -380.27934 -0.60064762 11.786979 6.4900257 -20.078947 -380.27934 0 1733300 -380.27972 -380.27972 6.0722483 4.6169136 4.2682957 9.3315355 -380.27972 0 1733400 -380.27973 -380.27973 -0.90822462 -0.4718232 -1.3549467 -0.89790398 -380.27973 0 1733500 -380.27973 -380.27973 0.015327806 0.20157727 0.13960382 -0.29519767 -380.27973 0 1733600 -380.27973 -380.27973 0.0069912823 0.028016107 -0.023510423 0.016468163 -380.27973 0 1733700 -380.27973 -380.27973 0.0025192156 0.0074059618 -0.0075867137 0.0077383988 -380.27973 0 1733800 -380.27973 -380.27973 0.0015938641 0.0025136617 0.00089283453 0.0013750962 -380.27973 0 1733900 -380.27973 -380.27973 1.0853822e-07 -7.9206348e-08 2.5034632e-07 1.544747e-07 -380.27973 0 1733964 -380.27973 -380.27973 1.1592325e-08 7.9659201e-08 -1.045084e-07 5.962617e-08 -380.27973 0 Loop time of 1.59576 on 1 procs for 776 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 = -380.278075935 -380.279725414 -380.279725414 Force two-norm initial, final = 0.577362 1.33677e-10 Force max component initial, final = 0.534979 9.12596e-11 Final line search alpha, max atom move = 1 9.12596e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3762 | 1.3762 | 1.3762 | 0.0 | 86.24 Neigh | 0.071905 | 0.071905 | 0.071905 | 0.0 | 4.51 Comm | 0.044654 | 0.044654 | 0.044654 | 0.0 | 2.80 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.05 Other | | 0.102 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5915 ave 5915 max 5915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 84 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1733964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733964 -380.11241 -380.11241 34.477907 -367.90526 -198.08914 669.42812 -380.11241 0 1734000 -380.11502 -380.11502 -36.437307 -29.938559 -33.462448 -45.910915 -380.11502 0 1734100 -380.11521 -380.11521 -12.092206 -11.747086 -4.8968954 -19.632638 -380.11521 0 1734200 -380.11522 -380.11522 1.63411 2.1992389 1.1187046 1.5843864 -380.11522 0 1734300 -380.11522 -380.11522 1.9059958 1.9235405 0.86731766 2.9271293 -380.11522 0 1734400 -380.11522 -380.11522 -0.1762947 -0.14813954 0.0027544724 -0.38349903 -380.11522 0 1734500 -380.11522 -380.11522 -0.017518205 -0.010522065 -0.033041653 -0.0089908957 -380.11522 0 1734600 -380.11522 -380.11522 -0.011220161 -0.021363846 -0.011294134 -0.0010025033 -380.11522 0 1734700 -380.11522 -380.11522 -3.7698887e-05 -3.5384268e-05 -3.9489396e-05 -3.8222996e-05 -380.11522 0 1734800 -380.11522 -380.11522 -3.1798961e-08 -2.7887814e-08 -5.2325433e-08 -1.5183635e-08 -380.11522 0 1734870 -380.11522 -380.11522 2.6625125e-09 1.8505855e-09 2.0040856e-09 4.1328665e-09 -380.11522 0 Loop time of 1.73852 on 1 procs for 906 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 = -380.112407634 -380.115216814 -380.115216814 Force two-norm initial, final = 0.708266 4.7702e-12 Force max component initial, final = 0.584483 3.60721e-12 Final line search alpha, max atom move = 1 3.60721e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5197 | 1.5197 | 1.5197 | 0.0 | 87.41 Neigh | 0.078863 | 0.078863 | 0.078863 | 0.0 | 4.54 Comm | 0.037254 | 0.037254 | 0.037254 | 0.0 | 2.14 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.05 Other | | 0.1016 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5924 ave 5924 max 5924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1734870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734870 -379.93609 -379.93609 47.491786 -474.87029 -106.2127 723.55835 -379.93609 0 1734900 -379.94007 -379.94007 -128.04269 -274.30576 -111.25579 1.4334774 -379.94007 0 1735000 -379.94047 -379.94047 -7.0240145 -6.483866 -10.681556 -3.9066217 -379.94047 0 1735100 -379.94047 -379.94047 0.87050875 1.2247478 1.9422904 -0.55551192 -379.94047 0 1735200 -379.94047 -379.94047 0.21178523 -0.1467711 -0.24687108 1.0289979 -379.94047 0 1735300 -379.94047 -379.94047 0.08972419 0.060915449 0.1260352 0.08222192 -379.94047 0 1735400 -379.94047 -379.94047 -0.0019060651 -0.0024357867 -0.0030777204 -0.00020468831 -379.94047 0 1735500 -379.94047 -379.94047 -9.6227432e-05 -0.00096388129 -0.00047112378 0.0011463228 -379.94047 0 1735566 -379.94047 -379.94047 -3.729811e-05 -9.0313437e-05 -6.7776096e-05 4.6195202e-05 -379.94047 0 Loop time of 1.21045 on 1 procs for 696 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 = -379.936088263 -379.940470127 -379.940470127 Force two-norm initial, final = 0.787404 1.07097e-07 Force max component initial, final = 0.631836 7.89181e-08 Final line search alpha, max atom move = 1 7.89181e-08 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0604 | 1.0604 | 1.0604 | 0.0 | 87.60 Neigh | 0.045976 | 0.045976 | 0.045976 | 0.0 | 3.80 Comm | 0.027769 | 0.027769 | 0.027769 | 0.0 | 2.29 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.06 Other | | 0.0755 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 Neighbor list builds = 65 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1735566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735566 -379.76157 -379.76157 115.74847 -405.55208 10.287613 742.50988 -379.76157 0 1735600 -379.76662 -379.76662 112.90686 91.768284 90.114501 156.8378 -379.76662 0 1735700 -379.76732 -379.76732 -9.88722 -11.322104 7.6791759 -26.018732 -379.76732 0 1735800 -379.76735 -379.76735 4.3016276 1.9989251 5.2713713 5.6345864 -379.76735 0 1735900 -379.76735 -379.76735 -0.23254533 -1.5283103 0.267298 0.56337633 -379.76735 0 1736000 -379.76735 -379.76735 -0.050596722 -0.056753561 -0.046671164 -0.048365442 -379.76735 0 1736100 -379.76735 -379.76735 1.0646493e-05 -0.0003569049 1.2408045e-06 0.00038760358 -379.76735 0 1736200 -379.76735 -379.76735 -1.0346482e-05 -7.4220673e-05 -0.00013858707 0.00018176829 -379.76735 0 1736300 -379.76735 -379.76735 -3.0732053e-07 3.9406586e-06 -5.6407495e-06 7.7812931e-07 -379.76735 0 1736400 -379.76735 -379.76735 -1.2252058e-09 -8.9721133e-09 4.3526936e-09 9.4380224e-10 -379.76735 0 1736405 -379.76735 -379.76735 1.7430193e-08 3.80159e-08 2.9341852e-09 1.1340492e-08 -379.76735 0 Loop time of 1.46311 on 1 procs for 839 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 = -379.761574583 -379.767351708 -379.767351708 Force two-norm initial, final = 0.772795 3.70731e-11 Force max component initial, final = 0.648549 3.32322e-11 Final line search alpha, max atom move = 1 3.32322e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2587 | 1.2587 | 1.2587 | 0.0 | 86.03 Neigh | 0.076085 | 0.076085 | 0.076085 | 0.0 | 5.20 Comm | 0.036957 | 0.036957 | 0.036957 | 0.0 | 2.53 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.06 Other | | 0.09028 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35911 ave 35911 max 35911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35911 Ave neighs/atom = 309.578 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 : 1736405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736405 -379.60021 -379.60021 170.98324 -281.49456 73.737934 720.70633 -379.60021 0 1736500 -379.60648 -379.60648 -59.227079 -140.05989 -58.614205 20.992864 -379.60648 0 1736600 -379.60651 -379.60651 -4.9164522 -4.6827472 -1.5888662 -8.4777433 -379.60651 0 1736700 -379.60651 -379.60651 2.2288358 2.6376827 -0.82344188 4.8722666 -379.60651 0 1736800 -379.60651 -379.60651 0.15910893 0.45269287 0.092022868 -0.067388946 -379.60651 0 1736900 -379.60651 -379.60651 -0.14980867 -0.10909302 -0.15148465 -0.18884834 -379.60651 0 1737000 -379.60651 -379.60651 0.0035975944 0.0059306413 0.0039619324 0.00090020966 -379.60651 0 1737100 -379.60651 -379.60651 -0.00033611977 -0.00037328964 -0.0007117183 7.6648618e-05 -379.60651 0 1737200 -379.60651 -379.60651 -6.2928409e-08 -8.5000998e-07 2.8038396e-07 3.808408e-07 -379.60651 0 1737267 -379.60651 -379.60651 -3.9338303e-09 -6.2910607e-10 1.5160905e-10 -1.1323994e-08 -379.60651 0 Loop time of 1.55385 on 1 procs for 862 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 = -379.600211802 -379.606511342 -379.606511342 Force two-norm initial, final = 0.717289 1.4997e-11 Force max component initial, final = 0.62976 9.89407e-12 Final line search alpha, max atom move = 1 9.89407e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3613 | 1.3613 | 1.3613 | 0.0 | 87.61 Neigh | 0.055583 | 0.055583 | 0.055583 | 0.0 | 3.58 Comm | 0.035617 | 0.035617 | 0.035617 | 0.0 | 2.29 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.06 Other | | 0.1003 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35919 ave 35919 max 35919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35919 Ave neighs/atom = 309.647 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 : 1737267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737267 -379.45931 -379.45931 177.45765 -177.14095 32.381645 677.13226 -379.45931 0 1737300 -379.46455 -379.46455 42.262504 27.650549 55.671326 43.465636 -379.46455 0 1737400 -379.46503 -379.46503 4.4399301 0.52172866 -7.3864211 20.184483 -379.46503 0 1737500 -379.46504 -379.46504 0.55638308 -2.5762485 -0.99405405 5.2394517 -379.46504 0 1737600 -379.46504 -379.46504 0.13205936 0.98561848 -0.89932258 0.30988219 -379.46504 0 1737700 -379.46504 -379.46504 -0.0045870124 -0.056945392 0.017715191 0.025469164 -379.46504 0 1737800 -379.46504 -379.46504 -0.00012557809 -0.00027713859 0.00037442102 -0.00047401671 -379.46504 0 1737900 -379.46504 -379.46504 -0.00011516995 -0.00011197699 -0.00015366617 -7.9866691e-05 -379.46504 0 1738000 -379.46504 -379.46504 5.827696e-07 7.117854e-07 4.0715658e-08 9.9580775e-07 -379.46504 0 1738100 -379.46504 -379.46504 -4.0991121e-09 5.7704153e-10 -6.9642729e-10 -1.2177951e-08 -379.46504 0 1738181 -379.46504 -379.46504 8.7662119e-10 -2.4122947e-09 2.6228756e-09 2.4192827e-09 -379.46504 0 Loop time of 1.60487 on 1 procs for 914 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 = -379.459314589 -379.465040242 -379.465040242 Force two-norm initial, final = 0.648463 4.95755e-12 Force max component initial, final = 0.59199 2.29396e-12 Final line search alpha, max atom move = 1 2.29396e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3949 | 1.3949 | 1.3949 | 0.0 | 86.92 Neigh | 0.07024 | 0.07024 | 0.07024 | 0.0 | 4.38 Comm | 0.037408 | 0.037408 | 0.037408 | 0.0 | 2.33 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.06 Other | | 0.1012 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35895 ave 35895 max 35895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35895 Ave neighs/atom = 309.44 Neighbor list builds = 103 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1738181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738181 -379.34191 -379.34191 131.12241 -131.49386 -104.71082 629.5719 -379.34191 0 1738200 -379.34534 -379.34534 77.420636 106.46554 9.7436443 116.05272 -379.34534 0 1738300 -379.34638 -379.34638 -10.544173 -6.822598 -37.843762 13.03384 -379.34638 0 1738400 -379.3464 -379.3464 2.759854 1.204568 4.070605 3.0043891 -379.3464 0 1738500 -379.34641 -379.34641 0.86211046 -1.7638995 0.90066749 3.4495634 -379.34641 0 1738600 -379.34641 -379.34641 0.1981989 0.7151514 -0.14454135 0.023986652 -379.34641 0 1738700 -379.34641 -379.34641 -0.13374595 -0.063777201 -0.2131508 -0.12430986 -379.34641 0 1738800 -379.34641 -379.34641 -0.11325589 -0.23165727 -0.15754288 0.049432487 -379.34641 0 1738900 -379.34641 -379.34641 -0.00015083605 -0.0021039708 -0.00051246757 0.0021639302 -379.34641 0 1739000 -379.34641 -379.34641 0.00053454864 0.00043725863 0.00052252872 0.00064385857 -379.34641 0 1739100 -379.34641 -379.34641 2.4923068e-08 6.7753832e-07 -5.0846813e-07 -9.4300991e-08 -379.34641 0 1739200 -379.34641 -379.34641 -1.117863e-07 -9.324631e-08 -1.2808427e-07 -1.1402831e-07 -379.34641 0 1739218 -379.34641 -379.34641 2.7059403e-09 4.1361833e-09 2.5641822e-09 1.4174555e-09 -379.34641 0 Loop time of 1.93647 on 1 procs for 1037 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 = -379.341910372 -379.346410005 -379.346410005 Force two-norm initial, final = 0.596714 6.17338e-12 Force max component initial, final = 0.550701 3.62016e-12 Final line search alpha, max atom move = 1 3.62016e-12 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7017 | 1.7017 | 1.7017 | 0.0 | 87.88 Neigh | 0.064625 | 0.064625 | 0.064625 | 0.0 | 3.34 Comm | 0.044452 | 0.044452 | 0.044452 | 0.0 | 2.30 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 0.06 Other | | 0.1244 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5932 ave 5932 max 5932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35835 ave 35835 max 35835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35835 Ave neighs/atom = 308.922 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 : 1739218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739218 -379.24883 -379.24883 70.234663 -175.32895 -204.01381 590.04675 -379.24883 0 1739300 -379.25205 -379.25205 -28.846754 -22.080168 -21.344155 -43.115939 -379.25205 0 1739400 -379.25209 -379.25209 -7.4835647 -10.739409 -8.9591725 -2.7521122 -379.25209 0 1739500 -379.2521 -379.2521 1.009415 0.60314105 2.5643785 -0.13927449 -379.2521 0 1739600 -379.2521 -379.2521 0.20466128 -0.14334951 0.33087755 0.42645578 -379.2521 0 1739700 -379.2521 -379.2521 0.03123705 0.075503901 -0.039677789 0.057885038 -379.2521 0 1739800 -379.2521 -379.2521 0.0011917835 0.00096289888 0.001956444 0.00065600767 -379.2521 0 1739900 -379.2521 -379.2521 0.0010357993 0.00018291366 0.0038426164 -0.00091813219 -379.2521 0 1740000 -379.2521 -379.2521 1.1920385e-07 4.8107731e-06 -5.0202861e-06 5.6712457e-07 -379.2521 0 1740100 -379.2521 -379.2521 2.8554747e-09 6.2706826e-09 2.0296597e-09 2.6608179e-10 -379.2521 0 1740108 -379.2521 -379.2521 9.4216148e-09 1.2837917e-08 1.456386e-08 8.6306705e-10 -379.2521 0 Loop time of 1.60763 on 1 procs for 890 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 = -379.248828938 -379.25209601 -379.25209601 Force two-norm initial, final = 0.583265 1.71212e-11 Force max component initial, final = 0.516371 1.27513e-11 Final line search alpha, max atom move = 1 1.27513e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3759 | 1.3759 | 1.3759 | 0.0 | 85.59 Neigh | 0.090542 | 0.090542 | 0.090542 | 0.0 | 5.63 Comm | 0.038481 | 0.038481 | 0.038481 | 0.0 | 2.39 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.06 Other | | 0.1016 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35832 ave 35832 max 35832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35832 Ave neighs/atom = 308.897 Neighbor list builds = 126 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1740108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740108 -379.17921 -379.17921 -44.027782 -390.89319 -235.70346 494.5133 -379.17921 0 1740200 -379.18083 -379.18083 25.934094 0.79365126 17.166886 59.841746 -379.18083 0 1740300 -379.18092 -379.18092 -5.6167775 -14.087988 -20.571342 17.808997 -379.18092 0 1740400 -379.18094 -379.18094 -3.3278811 -5.5706137 -6.7198748 2.3068453 -379.18094 0 1740500 -379.18095 -379.18095 -0.91224271 -0.58860582 -1.0519427 -1.0961796 -379.18095 0 1740600 -379.18095 -379.18095 0.33096137 -0.39154551 0.85323241 0.5311972 -379.18095 0 1740700 -379.18095 -379.18095 -0.040173519 0.13058487 -0.26637069 0.015265262 -379.18095 0 1740800 -379.18095 -379.18095 0.071533312 0.18874897 0.11837859 -0.09252762 -379.18095 0 1740900 -379.18095 -379.18095 -0.010643578 -0.0065748419 -0.0028218514 -0.02253404 -379.18095 0 1741000 -379.18095 -379.18095 -0.0056608905 -0.0079894606 -0.0068085707 -0.0021846402 -379.18095 0 1741010 -379.18095 -379.18095 -0.0046502497 -0.0037973634 -0.0026339224 -0.0075194632 -379.18095 0 Loop time of 1.75918 on 1 procs for 902 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 = -379.179208065 -379.180947216 -379.180947216 Force two-norm initial, final = 0.595302 7.73777e-06 Force max component initial, final = 0.432935 6.58125e-06 Final line search alpha, max atom move = 1 6.58125e-06 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4057 | 1.4057 | 1.4057 | 0.0 | 79.91 Neigh | 0.19999 | 0.19999 | 0.19999 | 0.0 | 11.37 Comm | 0.046785 | 0.046785 | 0.046785 | 0.0 | 2.66 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.05 Other | | 0.1055 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35830 ave 35830 max 35830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35830 Ave neighs/atom = 308.879 Neighbor list builds = 280 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1741010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741010 -379.12902 -379.12902 -146.54088 -570.66453 -214.81529 345.85719 -379.12902 0 1741100 -379.12967 -379.12967 0.55804672 -2.5372378 0.8452142 3.3661638 -379.12967 0 1741200 -379.12968 -379.12968 6.7205814 4.6701397 5.8098173 9.6817872 -379.12968 0 1741300 -379.12968 -379.12968 -1.0234962 -1.1335126 -1.3263813 -0.61059457 -379.12968 0 1741400 -379.12968 -379.12968 0.18597829 0.25250965 0.30682169 -0.0013964702 -379.12968 0 1741500 -379.12968 -379.12968 0.0051316526 0.00097003585 0.031363832 -0.01693891 -379.12968 0 1741600 -379.12968 -379.12968 0.0058693377 0.0041680044 0.0043791618 0.0090608469 -379.12968 0 1741700 -379.12968 -379.12968 -0.0021397395 -0.0038610663 -0.0037070628 0.0011489106 -379.12968 0 1741800 -379.12968 -379.12968 1.8490358e-05 9.9777112e-06 1.702109e-05 2.8472271e-05 -379.12968 0 1741900 -379.12968 -379.12968 1.5799689e-08 2.028395e-08 1.1901533e-08 1.5213584e-08 -379.12968 0 1741913 -379.12968 -379.12968 -4.0450544e-09 -1.703699e-09 4.3257644e-09 -1.4757229e-08 -379.12968 0 Loop time of 1.6041 on 1 procs for 903 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 = -379.129023765 -379.129682535 -379.129682535 Force two-norm initial, final = 0.615253 1.85263e-11 Force max component initial, final = 0.499708 1.29181e-11 Final line search alpha, max atom move = 1 1.29181e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4168 | 1.4168 | 1.4168 | 0.0 | 88.33 Neigh | 0.042254 | 0.042254 | 0.042254 | 0.0 | 2.63 Comm | 0.037406 | 0.037406 | 0.037406 | 0.0 | 2.33 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.06 Other | | 0.1065 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 60 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 : 1741913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741913 -379.09828 -379.09828 -126.39829 -434.91571 -152.24371 207.96454 -379.09828 0 1742000 -379.09849 -379.09849 -18.783753 -15.136675 -29.294266 -11.920318 -379.09849 0 1742100 -379.0985 -379.0985 -1.3181302 -2.1315237 -2.024685 0.20181813 -379.0985 0 1742200 -379.09851 -379.09851 -0.042031111 -0.53424387 -0.94042705 1.3485776 -379.09851 0 1742300 -379.09851 -379.09851 0.021475053 -0.0059897614 0.01702462 0.053390302 -379.09851 0 1742400 -379.09851 -379.09851 -0.00040496884 -0.0045661261 0.00074589884 0.0026053208 -379.09851 0 1742500 -379.09851 -379.09851 -0.003029646 -0.0012069928 -0.0031944688 -0.0046874765 -379.09851 0 1742600 -379.09851 -379.09851 2.5653535e-05 4.2595338e-05 3.022962e-05 4.1356475e-06 -379.09851 0 1742700 -379.09851 -379.09851 -3.7353723e-07 -4.5294404e-06 4.1385164e-06 -7.296877e-07 -379.09851 0 1742800 -379.09851 -379.09851 -5.3187101e-08 -5.3944795e-08 -7.7075379e-08 -2.8541129e-08 -379.09851 0 1742824 -379.09851 -379.09851 3.2000224e-08 4.0278118e-08 4.5004651e-08 1.0717904e-08 -379.09851 0 Loop time of 1.75376 on 1 procs for 911 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 = -379.098279635 -379.098506655 -379.098506655 Force two-norm initial, final = 0.443212 5.3808e-11 Force max component initial, final = 0.38085 3.94095e-11 Final line search alpha, max atom move = 1 3.94095e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.542 | 1.542 | 1.542 | 0.0 | 87.93 Neigh | 0.057449 | 0.057449 | 0.057449 | 0.0 | 3.28 Comm | 0.03975 | 0.03975 | 0.03975 | 0.0 | 2.27 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0010407 | 0.0010407 | 0.0010407 | 0.0 | 0.06 Other | | 0.1133 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 68 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1742824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742824 -379.08949 -379.08949 -40.446635 -120.64217 -59.743158 59.045423 -379.08949 0 1742900 -379.08953 -379.08953 -5.273981 -10.151605 -4.8514307 -0.8189073 -379.08953 0 1743000 -379.08953 -379.08953 1.088733 -0.68249915 -2.7503549 6.6990532 -379.08953 0 1743100 -379.08954 -379.08954 1.2716154 -0.67551448 0.7564702 3.7338906 -379.08954 0 1743200 -379.08954 -379.08954 -0.27288276 -1.7138574 -0.027325871 0.92253502 -379.08954 0 1743300 -379.08954 -379.08954 0.0038156031 0.019965256 0.00082070663 -0.0093391529 -379.08954 0 1743400 -379.08954 -379.08954 -0.0015385688 -0.0021050068 -0.00093599439 -0.0015747053 -379.08954 0 1743500 -379.08954 -379.08954 -5.3631137e-05 -0.00018668071 5.1388016e-05 -2.5600715e-05 -379.08954 0 1743600 -379.08954 -379.08954 -1.0080363e-07 -4.0544946e-08 -1.599288e-07 -1.0193713e-07 -379.08954 0 1743655 -379.08954 -379.08954 -1.5959723e-09 2.6838823e-09 -1.973547e-09 -5.4982521e-09 -379.08954 0 Loop time of 1.36524 on 1 procs for 831 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.08949122 -379.089536849 -379.089536849 Force two-norm initial, final = 0.129136 7.37446e-12 Force max component initial, final = 0.105643 4.8143e-12 Final line search alpha, max atom move = 1 4.8143e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2221 | 1.2221 | 1.2221 | 0.0 | 89.52 Neigh | 0.02311 | 0.02311 | 0.02311 | 0.0 | 1.69 Comm | 0.030523 | 0.030523 | 0.030523 | 0.0 | 2.24 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.06 Other | | 0.08848 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 1743655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743655 -379.10359 -379.10359 53.536759 234.39902 41.405621 -115.19436 -379.10359 0 1743700 -379.10368 -379.10368 0.38298545 -1.2380567 -0.82338785 3.210401 -379.10368 0 1743800 -379.10368 -379.10368 -0.34943216 0.015487612 -4.7292213 3.6654373 -379.10368 0 1743900 -379.10369 -379.10369 -8.5616802 -7.3685487 -11.021947 -7.2945453 -379.10369 0 1744000 -379.10369 -379.10369 4.444438 3.5953969 5.1657407 4.5721764 -379.10369 0 1744100 -379.10369 -379.10369 -0.0028033901 -0.05979382 0.03958313 0.01180052 -379.10369 0 1744200 -379.10369 -379.10369 0.03228634 0.052765844 0.0092414358 0.03485174 -379.10369 0 1744239 -379.10369 -379.10369 -0.0045552537 -0.0070406037 -0.0011955119 -0.0054296457 -379.10369 0 Loop time of 0.985172 on 1 procs for 584 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 = -379.103589615 -379.103688335 -379.103688335 Force two-norm initial, final = 0.232036 9.77429e-06 Force max component initial, final = 0.205254 6.16438e-06 Final line search alpha, max atom move = 1 6.16438e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86431 | 0.86431 | 0.86431 | 0.0 | 87.73 Neigh | 0.034393 | 0.034393 | 0.034393 | 0.0 | 3.49 Comm | 0.022706 | 0.022706 | 0.022706 | 0.0 | 2.30 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.06 Other | | 0.06308 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 Neighbor list builds = 50 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 : 1744239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744239 -379.13968 -379.13968 106.55823 505.13039 127.46979 -312.92549 -379.13968 0 1744300 -379.14011 -379.14011 -2.7734523 3.4893126 -43.623156 31.813486 -379.14011 0 1744400 -379.14015 -379.14015 2.5318187 -6.4595449 10.47346 3.5815409 -379.14015 0 1744500 -379.14015 -379.14015 -0.49463846 0.83902316 -0.7369426 -1.5859959 -379.14015 0 1744600 -379.14015 -379.14015 -0.087536199 -0.10958433 -0.095629098 -0.057395169 -379.14015 0 1744700 -379.14015 -379.14015 0.029779722 0.037674627 0.01501716 0.03664738 -379.14015 0 1744800 -379.14015 -379.14015 5.6665513e-05 0.00029249847 -0.00089144244 0.00076894051 -379.14015 0 1744900 -379.14015 -379.14015 -8.4890707e-06 -1.1280751e-05 -1.8897465e-05 4.7110038e-06 -379.14015 0 1745000 -379.14015 -379.14015 7.7946773e-08 8.4727422e-08 9.5543921e-08 5.3568978e-08 -379.14015 0 1745035 -379.14015 -379.14015 3.8179925e-08 4.2723849e-08 -1.8833594e-09 7.3699285e-08 -379.14015 0 Loop time of 1.45596 on 1 procs for 796 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.139683661 -379.140153259 -379.140153259 Force two-norm initial, final = 0.53315 7.75994e-11 Force max component initial, final = 0.442325 6.45535e-11 Final line search alpha, max atom move = 1 6.45535e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2566 | 1.2566 | 1.2566 | 0.0 | 86.30 Neigh | 0.068169 | 0.068169 | 0.068169 | 0.0 | 4.68 Comm | 0.03467 | 0.03467 | 0.03467 | 0.0 | 2.38 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00084782 | 0.00084782 | 0.00084782 | 0.0 | 0.06 Other | | 0.09554 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 Neighbor list builds = 88 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1745035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745035 -379.19657 -379.19657 63.791387 548.7349 182.09275 -539.45349 -379.19657 0 1745100 -379.19797 -379.19797 -1.7629673 -0.45433606 -11.66802 6.8334538 -379.19797 0 1745200 -379.19802 -379.19802 3.8708477 3.809316 4.1179895 3.6852378 -379.19802 0 1745300 -379.19802 -379.19802 -0.29945044 -0.26149862 0.21145034 -0.84830305 -379.19802 0 1745400 -379.19802 -379.19802 -0.037554539 0.045192357 -0.12878569 -0.029070284 -379.19802 0 1745500 -379.19802 -379.19802 -8.455976e-05 -0.00012344281 3.3162539e-07 -0.00013056809 -379.19802 0 1745600 -379.19802 -379.19802 1.2757869e-05 -5.375053e-06 -1.0278857e-05 5.3927518e-05 -379.19802 0 1745700 -379.19802 -379.19802 -4.9641532e-08 -2.4587915e-08 -1.1138928e-07 -1.2947403e-08 -379.19802 0 1745712 -379.19802 -379.19802 -2.7632819e-08 -6.7030754e-08 -1.6522955e-08 6.5525017e-10 -379.19802 0 Loop time of 1.16713 on 1 procs for 677 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 = -379.196567621 -379.198021268 -379.198021268 Force two-norm initial, final = 0.695298 6.25174e-11 Force max component initial, final = 0.480496 5.86673e-11 Final line search alpha, max atom move = 1 5.86673e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0073 | 1.0073 | 1.0073 | 0.0 | 86.30 Neigh | 0.056717 | 0.056717 | 0.056717 | 0.0 | 4.86 Comm | 0.027855 | 0.027855 | 0.027855 | 0.0 | 2.39 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.06 Other | | 0.07443 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35814 ave 35814 max 35814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35814 Ave neighs/atom = 308.741 Neighbor list builds = 79 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1745712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745712 -379.27683 -379.27683 -107.06273 280.70004 200.08115 -801.96937 -379.27683 0 1745800 -379.28035 -379.28035 36.19434 36.766284 38.344745 33.471991 -379.28035 0 1745900 -379.28049 -379.28049 2.199579 2.799463 1.436517 2.3627571 -379.28049 0 1746000 -379.28049 -379.28049 -0.10823584 -0.061421088 -0.12394836 -0.13933807 -379.28049 0 1746100 -379.28049 -379.28049 0.014432618 0.046596398 0.043758549 -0.047057093 -379.28049 0 1746200 -379.28049 -379.28049 -6.7119765e-05 0.00031328124 0.00064873509 -0.0011633756 -379.28049 0 1746300 -379.28049 -379.28049 3.0447913e-05 0.00026518725 -1.9387676e-05 -0.00015445583 -379.28049 0 1746358 -379.28049 -379.28049 2.9920111e-06 9.644091e-05 -6.039893e-05 -2.7065946e-05 -379.28049 0 Loop time of 1.14169 on 1 procs for 646 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 = -379.276825886 -379.280490841 -379.280490841 Force two-norm initial, final = 0.773128 1.03883e-07 Force max component initial, final = 0.702132 8.43871e-08 Final line search alpha, max atom move = 1 8.43871e-08 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9615 | 0.9615 | 0.9615 | 0.0 | 84.22 Neigh | 0.079895 | 0.079895 | 0.079895 | 0.0 | 7.00 Comm | 0.028177 | 0.028177 | 0.028177 | 0.0 | 2.47 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.06 Other | | 0.07135 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35810 ave 35810 max 35810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35810 Ave neighs/atom = 308.707 Neighbor list builds = 120 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1746358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746358 -379.38736 -379.38736 -247.61859 54.056018 178.33712 -975.2489 -379.38736 0 1746400 -379.39237 -379.39237 -122.90101 -59.477425 -176.57904 -132.64657 -379.39237 0 1746500 -379.39303 -379.39303 3.4661353 8.5280117 2.7364883 -0.86609419 -379.39303 0 1746600 -379.39303 -379.39303 1.0588174 3.2652444 -1.2384354 1.1496433 -379.39303 0 1746700 -379.39304 -379.39304 1.1976414 2.5737052 2.0875827 -1.0683637 -379.39304 0 1746800 -379.39304 -379.39304 -2.4263648 -2.8921212 -2.9407203 -1.4462529 -379.39304 0 1746900 -379.39304 -379.39304 -0.05540437 0.4599495 0.21286458 -0.83902719 -379.39304 0 1747000 -379.39304 -379.39304 -0.80151916 -1.7400946 -1.9406336 1.2761707 -379.39304 0 1747100 -379.39304 -379.39304 0.050275215 0.15230468 -0.0018714075 0.00039237309 -379.39304 0 1747200 -379.39304 -379.39304 -0.0063036092 -0.0016717339 -0.0071784468 -0.010060647 -379.39304 0 1747300 -379.39304 -379.39304 0.0018876558 0.0033793122 0.0042288305 -0.0019451751 -379.39304 0 1747400 -379.39304 -379.39304 -4.6211489e-06 -1.5860755e-05 -0.00070013855 0.00070213585 -379.39304 0 1747500 -379.39304 -379.39304 1.1147303e-07 -4.699487e-06 -5.3093891e-06 1.0343295e-05 -379.39304 0 1747572 -379.39304 -379.39304 -1.7867875e-08 -4.6559719e-08 -2.0056487e-08 1.3012582e-08 -379.39304 0 Loop time of 2.08412 on 1 procs for 1214 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 = -379.387358091 -379.393037621 -379.393037621 Force two-norm initial, final = 0.885262 5.92441e-11 Force max component initial, final = 0.853497 4.07239e-11 Final line search alpha, max atom move = 1 4.07239e-11 Iterations, force evaluations = 1214 2428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8166 | 1.8166 | 1.8166 | 0.0 | 87.16 Neigh | 0.080692 | 0.080692 | 0.080692 | 0.0 | 3.87 Comm | 0.04938 | 0.04938 | 0.04938 | 0.0 | 2.37 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.01 Modify | 0.0012379 | 0.0012379 | 0.0012379 | 0.0 | 0.06 Other | | 0.1359 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35855 ave 35855 max 35855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35855 Ave neighs/atom = 309.095 Neighbor list builds = 120 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1747572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747572 -379.52909 -379.52909 -294.11951 33.577289 93.613092 -1009.5489 -379.52909 0 1747600 -379.53429 -379.53429 103.79249 84.946577 176.7719 49.658979 -379.53429 0 1747700 -379.53531 -379.53531 0.13196492 3.0849445 -1.4210136 -1.2680361 -379.53531 0 1747800 -379.53532 -379.53532 -3.7336819 -5.8531934 -5.8762531 0.52840075 -379.53532 0 1747900 -379.53532 -379.53532 -0.37441515 -0.42839172 -0.53323511 -0.16161861 -379.53532 0 1748000 -379.53532 -379.53532 0.014903398 0.014280518 0.009374172 0.021055504 -379.53532 0 1748100 -379.53532 -379.53532 -0.0013035258 -0.0030880402 0.0020398088 -0.002862346 -379.53532 0 1748200 -379.53532 -379.53532 -5.976198e-05 -6.5820542e-05 9.0125872e-05 -0.00020359127 -379.53532 0 1748300 -379.53532 -379.53532 7.7457801e-07 1.7215027e-06 1.8861436e-06 -1.2839123e-06 -379.53532 0 1748400 -379.53532 -379.53532 6.3724765e-10 1.0411105e-08 -3.9938446e-08 3.1439084e-08 -379.53532 0 1748486 -379.53532 -379.53532 4.7004184e-09 3.0720189e-09 5.0296327e-09 5.9996037e-09 -379.53532 0 Loop time of 1.61087 on 1 procs for 914 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -379.52909303 -379.535322785 -379.535322785 Force two-norm initial, final = 0.911319 7.89319e-12 Force max component initial, final = 0.883055 5.24857e-12 Final line search alpha, max atom move = 1 5.24857e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4 | 1.4 | 1.4 | 0.0 | 86.91 Neigh | 0.065534 | 0.065534 | 0.065534 | 0.0 | 4.07 Comm | 0.038407 | 0.038407 | 0.038407 | 0.0 | 2.38 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 0.06 Other | | 0.1057 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35903 ave 35903 max 35903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35903 Ave neighs/atom = 309.509 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 : 1748486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748486 -379.69561 -379.69561 -292.70533 122.34971 -27.796205 -972.66948 -379.69561 0 1748500 -379.70067 -379.70067 -208.95771 -258.59644 -528.42026 160.14357 -379.70067 0 1748600 -379.70171 -379.70171 -14.734112 -14.932507 0.20044098 -29.47027 -379.70171 0 1748700 -379.70171 -379.70171 0.57391125 -2.9127535 3.4711361 1.1633511 -379.70171 0 1748800 -379.70172 -379.70172 -0.96784207 -1.4377927 -1.148326 -0.31740747 -379.70172 0 1748900 -379.70172 -379.70172 -0.051890615 -0.067649558 0.04101334 -0.12903563 -379.70172 0 1749000 -379.70172 -379.70172 -0.1797787 -0.29860502 0.01224089 -0.25297197 -379.70172 0 1749100 -379.70172 -379.70172 -0.020463692 -0.025619886 -0.010766872 -0.025004319 -379.70172 0 1749180 -379.70172 -379.70172 -0.020498806 -0.036517485 -0.037843038 0.012864104 -379.70172 0 Loop time of 1.14879 on 1 procs for 694 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 = -379.69560647 -379.701716373 -379.701716373 Force two-norm initial, final = 0.888916 6.04033e-05 Force max component initial, final = 0.850388 3.30753e-05 Final line search alpha, max atom move = 1 3.30753e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0023 | 1.0023 | 1.0023 | 0.0 | 87.25 Neigh | 0.045291 | 0.045291 | 0.045291 | 0.0 | 3.94 Comm | 0.027045 | 0.027045 | 0.027045 | 0.0 | 2.35 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.06 Other | | 0.07329 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35935 ave 35935 max 35935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35935 Ave neighs/atom = 309.784 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 : 1749180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749180 -379.87732 -379.87732 -237.93261 266.31304 -71.453084 -908.65777 -379.87732 0 1749200 -379.882 -379.882 -38.614113 -94.058059 -8.4352971 -13.348984 -379.882 0 1749300 -379.88283 -379.88283 -1.6473564 -7.5052641 11.213265 -8.6500699 -379.88283 0 1749400 -379.88284 -379.88284 1.4214054 0.73074909 -0.61688453 4.1503517 -379.88284 0 1749500 -379.88284 -379.88284 -3.1224174 -2.1853451 -4.4370747 -2.7448325 -379.88284 0 1749600 -379.88284 -379.88284 -0.11866797 -0.50658568 -0.74097753 0.89155929 -379.88284 0 1749700 -379.88284 -379.88284 0.35185737 0.5995434 0.36007146 0.09595726 -379.88284 0 1749800 -379.88284 -379.88284 -0.19263952 -0.37403305 -0.2940179 0.090132374 -379.88284 0 1749900 -379.88284 -379.88284 0.0012205049 -0.037557601 0.0094933137 0.031725802 -379.88284 0 1750000 -379.88284 -379.88284 -0.0011365209 4.2630492e-05 -0.0015328594 -0.0019193337 -379.88284 0 1750090 -379.88284 -379.88284 -1.4505172e-05 0.00020056962 -0.00010292387 -0.00014116126 -379.88284 0 Loop time of 1.52305 on 1 procs for 910 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 = -379.877317119 -379.882839475 -379.882839475 Force two-norm initial, final = 0.864639 3.24089e-07 Force max component initial, final = 0.794111 1.75184e-07 Final line search alpha, max atom move = 1 1.75184e-07 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3413 | 1.3413 | 1.3413 | 0.0 | 88.07 Neigh | 0.044258 | 0.044258 | 0.044258 | 0.0 | 2.91 Comm | 0.035822 | 0.035822 | 0.035822 | 0.0 | 2.35 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.06 Other | | 0.1006 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35943 ave 35943 max 35943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35943 Ave neighs/atom = 309.853 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 : 1750090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750090 -380.0624 -380.0624 -177.5056 395.66452 -33.449972 -894.73134 -380.0624 0 1750100 -380.06632 -380.06632 -126.87548 311.03248 -349.84675 -341.81217 -380.06632 0 1750200 -380.06733 -380.06733 4.0275824 -12.309381 13.951271 10.440858 -380.06733 0 1750300 -380.06734 -380.06734 0.061393434 -4.5025476 2.5630943 2.1236337 -380.06734 0 1750400 -380.06734 -380.06734 -0.18160047 -0.24583274 -0.26183813 -0.037130532 -380.06734 0 1750500 -380.06734 -380.06734 -0.10191069 -0.094666694 0.13424251 -0.3453079 -380.06734 0 1750600 -380.06734 -380.06734 0.0011727012 0.0048338866 -0.0056256933 0.0043099103 -380.06734 0 1750700 -380.06734 -380.06734 0.00055001775 0.00075843937 0.00034361371 0.00054800018 -380.06734 0 1750800 -380.06734 -380.06734 -1.2787169e-06 9.9105008e-07 -3.676541e-06 -1.1506597e-06 -380.06734 0 1750900 -380.06734 -380.06734 2.1966551e-08 2.2132182e-08 7.4826592e-09 3.6284812e-08 -380.06734 0 1750907 -380.06734 -380.06734 3.1650403e-08 4.3956739e-08 1.6424939e-08 3.456953e-08 -380.06734 0 Loop time of 1.41772 on 1 procs for 817 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 = -380.062397909 -380.067341521 -380.067341521 Force two-norm initial, final = 0.887145 5.09952e-11 Force max component initial, final = 0.781723 3.83827e-11 Final line search alpha, max atom move = 1 3.83827e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2303 | 1.2303 | 1.2303 | 0.0 | 86.78 Neigh | 0.058535 | 0.058535 | 0.058535 | 0.0 | 4.13 Comm | 0.03433 | 0.03433 | 0.03433 | 0.0 | 2.42 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.07 Other | | 0.09344 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 1750907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750907 -380.23984 -380.23984 -164.15989 426.61988 47.703327 -966.80288 -380.23984 0 1751000 -380.24432 -380.24432 2.5028415 6.433577 -7.7743115 8.849259 -380.24432 0 1751100 -380.24434 -380.24434 1.3694247 0.20684073 1.8613591 2.0400743 -380.24434 0 1751200 -380.24434 -380.24434 4.9407676 7.5178055 5.3513027 1.9531946 -380.24434 0 1751300 -380.24434 -380.24434 -1.2338716 -0.83882324 -2.2165537 -0.64623773 -380.24434 0 1751400 -380.24434 -380.24434 -0.001308751 0.030769442 -0.015686033 -0.019009662 -380.24434 0 1751500 -380.24434 -380.24434 -8.4647336e-06 -1.9830477e-05 -1.102732e-05 5.4635961e-06 -380.24434 0 1751600 -380.24434 -380.24434 -2.0440759e-06 -2.3301859e-06 -1.6885992e-06 -2.1134425e-06 -380.24434 0 1751678 -380.24434 -380.24434 1.3745339e-09 1.1622723e-08 -4.8891912e-09 -2.6099297e-09 -380.24434 0 Loop time of 1.29417 on 1 procs for 771 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 = -380.239837648 -380.244341608 -380.244341608 Force two-norm initial, final = 0.949717 1.20301e-11 Force max component initial, final = 0.844538 1.01472e-11 Final line search alpha, max atom move = 1 1.01472e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1317 | 1.1317 | 1.1317 | 0.0 | 87.45 Neigh | 0.046582 | 0.046582 | 0.046582 | 0.0 | 3.60 Comm | 0.030588 | 0.030588 | 0.030588 | 0.0 | 2.36 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.06 Other | | 0.08429 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 1751678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751678 -380.40039 -380.40039 -208.43406 268.79138 104.41262 -998.50619 -380.40039 0 1751700 -380.40356 -380.40356 -26.018093 -47.865938 -159.78386 129.59552 -380.40356 0 1751800 -380.40401 -380.40401 1.3632671 6.4266241 2.9585447 -5.2953675 -380.40401 0 1751900 -380.40401 -380.40401 2.192821 1.5460572 0.055499717 4.976906 -380.40401 0 1752000 -380.40401 -380.40401 0.0018747148 0.0038165527 0.003759902 -0.0019523104 -380.40401 0 1752100 -380.40401 -380.40401 0.0021112175 0.0044975551 0.0061450876 -0.0043089902 -380.40401 0 1752137 -380.40401 -380.40401 3.1509837e-05 -0.00011983814 0.00020662639 7.7412621e-06 -380.40401 0 Loop time of 0.787319 on 1 procs for 459 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.400394711 -380.40401086 -380.40401086 Force two-norm initial, final = 0.927852 2.09307e-07 Force max component initial, final = 0.872114 1.80438e-07 Final line search alpha, max atom move = 1 1.80438e-07 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64074 | 0.64074 | 0.64074 | 0.0 | 81.38 Neigh | 0.078709 | 0.078709 | 0.078709 | 0.0 | 10.00 Comm | 0.020515 | 0.020515 | 0.020515 | 0.0 | 2.61 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.06 Other | | 0.04679 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 Neighbor list builds = 116 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1752137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752137 -380.53667 -380.53667 -311.3757 -118.16406 84.476639 -900.43967 -380.53667 0 1752200 -380.53892 -380.53892 -64.44274 -116.27925 -62.752622 -14.296343 -380.53892 0 1752300 -380.539 -380.539 -1.5112146 -1.7287945 0.022248577 -2.8270978 -380.539 0 1752400 -380.53901 -380.53901 3.1600007 2.6273762 3.3754822 3.4771438 -380.53901 0 1752500 -380.53901 -380.53901 0.05354867 0.075387909 0.031255682 0.054002418 -380.53901 0 1752600 -380.53901 -380.53901 0.0076222846 0.0056762047 0.01224919 0.0049414588 -380.53901 0 1752700 -380.53901 -380.53901 3.1120977e-05 0.00029548261 0.00011021967 -0.00031233935 -380.53901 0 1752800 -380.53901 -380.53901 1.452349e-07 1.2611496e-06 1.2121725e-06 -2.0376174e-06 -380.53901 0 1752900 -380.53901 -380.53901 3.216857e-08 2.4158837e-07 -4.0140377e-07 2.5632111e-07 -380.53901 0 1752994 -380.53901 -380.53901 2.3050821e-10 3.4906659e-09 2.5626134e-10 -3.0554026e-09 -380.53901 0 Loop time of 1.4749 on 1 procs for 857 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 = -380.536673646 -380.539005312 -380.539005312 Force two-norm initial, final = 0.811149 5.38868e-12 Force max component initial, final = 0.786354 3.04763e-12 Final line search alpha, max atom move = 1 3.04763e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2813 | 1.2813 | 1.2813 | 0.0 | 86.87 Neigh | 0.062411 | 0.062411 | 0.062411 | 0.0 | 4.23 Comm | 0.03499 | 0.03499 | 0.03499 | 0.0 | 2.37 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.06 Other | | 0.09509 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36030 ave 36030 max 36030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36030 Ave neighs/atom = 310.603 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 : 1752994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752994 -380.64378 -380.64378 -358.44976 -455.61954 93.470933 -713.20068 -380.64378 0 1753000 -380.64451 -380.64451 283.75201 179.72766 456.95809 214.57027 -380.64451 0 1753100 -380.64503 -380.64503 8.5013699 0.65692329 -7.7306571 32.577844 -380.64503 0 1753200 -380.64506 -380.64506 -0.53514895 -4.4385374 1.6454388 1.1876517 -380.64506 0 1753300 -380.64506 -380.64506 -2.3829182 -2.0430737 -3.3894237 -1.7162573 -380.64506 0 1753400 -380.64506 -380.64506 0.039853808 0.062411002 0.071932308 -0.014781886 -380.64506 0 1753500 -380.64506 -380.64506 0.046653433 -0.069183834 0.070213036 0.1389311 -380.64506 0 1753600 -380.64506 -380.64506 0.00013179888 -0.00010067405 8.2422347e-05 0.00041364835 -380.64506 0 1753700 -380.64506 -380.64506 0.00026210627 0.00025595962 0.00026421484 0.00026614433 -380.64506 0 1753800 -380.64506 -380.64506 -1.5058239e-07 -2.5743491e-07 -1.6259705e-07 -3.1715201e-08 -380.64506 0 1753900 -380.64506 -380.64506 3.4098894e-10 2.8598992e-09 1.6899934e-10 -2.0059318e-09 -380.64506 0 1753964 -380.64506 -380.64506 1.0356999e-08 7.9283056e-09 7.1276775e-09 1.6015013e-08 -380.64506 0 Loop time of 1.58081 on 1 procs for 970 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.643776724 -380.645061597 -380.645061597 Force two-norm initial, final = 0.751101 1.69798e-11 Force max component initial, final = 0.622718 1.39837e-11 Final line search alpha, max atom move = 1 1.39837e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.359 | 1.359 | 1.359 | 0.0 | 85.97 Neigh | 0.08335 | 0.08335 | 0.08335 | 0.0 | 5.27 Comm | 0.038556 | 0.038556 | 0.038556 | 0.0 | 2.44 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.02 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.06 Other | | 0.09867 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36062 ave 36062 max 36062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36062 Ave neighs/atom = 310.879 Neighbor list builds = 122 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1753964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753964 -380.71971 -380.71971 -336.46882 -639.69201 152.86996 -522.58441 -380.71971 0 1754000 -380.72036 -380.72036 7.1712161 8.7223977 17.343346 -4.5520953 -380.72036 0 1754100 -380.72043 -380.72043 -1.5170518 -1.6420244 1.498543 -4.407674 -380.72043 0 1754200 -380.72043 -380.72043 -0.051682248 -0.041747941 -0.037936487 -0.075362316 -380.72043 0 1754300 -380.72043 -380.72043 -0.0010920588 -0.0051715485 -0.0017150457 0.0036104179 -380.72043 0 1754400 -380.72043 -380.72043 -4.1024898e-07 2.7828763e-06 -5.5976743e-06 1.5840511e-06 -380.72043 0 1754500 -380.72043 -380.72043 1.1033648e-07 1.4196544e-07 3.5915526e-07 -1.7011126e-07 -380.72043 0 1754560 -380.72043 -380.72043 -8.7710823e-10 2.4636632e-09 -2.7585629e-09 -2.336425e-09 -380.72043 0 Loop time of 0.969196 on 1 procs for 596 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 = -380.719713243 -380.720431486 -380.720431486 Force two-norm initial, final = 0.736564 4.55423e-12 Force max component initial, final = 0.558405 2.4068e-12 Final line search alpha, max atom move = 1 2.4068e-12 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84902 | 0.84902 | 0.84902 | 0.0 | 87.60 Neigh | 0.034721 | 0.034721 | 0.034721 | 0.0 | 3.58 Comm | 0.022703 | 0.022703 | 0.022703 | 0.0 | 2.34 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.06 Other | | 0.06205 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1754560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754560 -380.76586 -380.76586 -269.02592 -704.53098 239.57636 -342.12314 -380.76586 0 1754600 -380.76625 -380.76625 1.9632118 3.0775315 25.052951 -22.240847 -380.76625 0 1754700 -380.76628 -380.76628 -7.2073461 -6.7153892 -14.267049 -0.63960021 -380.76628 0 1754800 -380.76628 -380.76628 5.3751636 4.2944362 5.3849353 6.4461194 -380.76628 0 1754900 -380.76628 -380.76628 -0.094737047 -0.65637111 -0.12623642 0.49839639 -380.76628 0 1755000 -380.76628 -380.76628 0.078802525 0.27546708 0.05623228 -0.095291786 -380.76628 0 1755100 -380.76628 -380.76628 0.050331062 0.12918693 -0.015441341 0.037247594 -380.76628 0 1755200 -380.76628 -380.76628 0.016721693 0.015350006 0.022504066 0.012311008 -380.76628 0 1755300 -380.76628 -380.76628 0.00093732749 0.0038910917 -0.0079541267 0.0068750174 -380.76628 0 1755400 -380.76628 -380.76628 6.1759229e-05 -0.00042315686 0.00071239384 -0.00010395929 -380.76628 0 1755500 -380.76628 -380.76628 3.6511483e-05 4.9387431e-05 2.1993401e-05 3.8153616e-05 -380.76628 0 1755600 -380.76628 -380.76628 3.2076567e-07 -8.3892372e-07 1.6250266e-07 1.6387181e-06 -380.76628 0 1755700 -380.76628 -380.76628 8.5518709e-09 2.0250505e-08 -2.2877555e-08 2.8282662e-08 -380.76628 0 1755727 -380.76628 -380.76628 4.9333842e-09 1.8908445e-08 1.3367408e-08 -1.74757e-08 -380.76628 0 Loop time of 1.93876 on 1 procs for 1167 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 = -380.765855602 -380.766278218 -380.766278218 Force two-norm initial, final = 0.716057 2.80398e-11 Force max component initial, final = 0.614865 1.65057e-11 Final line search alpha, max atom move = 1 1.65057e-11 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6951 | 1.6951 | 1.6951 | 0.0 | 87.43 Neigh | 0.070685 | 0.070685 | 0.070685 | 0.0 | 3.65 Comm | 0.045862 | 0.045862 | 0.045862 | 0.0 | 2.37 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.0011611 | 0.0011611 | 0.0011611 | 0.0 | 0.06 Other | | 0.1257 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 100 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1755727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755727 -380.78468 -380.78468 -133.09405 -598.30461 347.02925 -148.0068 -380.78468 0 1755800 -380.7849 -380.7849 -1.618961 -1.5881667 -0.067511284 -3.2012049 -380.7849 0 1755900 -380.7849 -380.7849 -2.641693 -3.5921383 -2.7072104 -1.6257302 -380.7849 0 1756000 -380.7849 -380.7849 -1.5166792 -0.24174606 -1.7427886 -2.565503 -380.7849 0 1756100 -380.7849 -380.7849 1.6341098 1.0780368 2.0190787 1.8052139 -380.7849 0 1756200 -380.7849 -380.7849 0.17437721 0.10487493 1.4542943 -1.0360376 -380.7849 0 1756300 -380.7849 -380.7849 -0.057670829 -0.11643606 -0.053742482 -0.0028339473 -380.7849 0 1756352 -380.7849 -380.7849 -0.0010226207 -0.0039099339 0.015282615 -0.014440543 -380.7849 0 Loop time of 1.00303 on 1 procs for 625 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 = -380.784681119 -380.784904737 -380.784904737 Force two-norm initial, final = 0.617534 2.04076e-05 Force max component initial, final = 0.522059 1.33293e-05 Final line search alpha, max atom move = 1 1.33293e-05 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90318 | 0.90318 | 0.90318 | 0.0 | 90.05 Neigh | 0.0099185 | 0.0099185 | 0.0099185 | 0.0 | 0.99 Comm | 0.022793 | 0.022793 | 0.022793 | 0.0 | 2.27 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.06 Other | | 0.06637 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 1756352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756352 -380.77794 -380.77794 51.496983 -352.30791 459.13058 47.668284 -380.77794 0 1756400 -380.77808 -380.77808 0.4304713 -1.84259 1.5501526 1.5838514 -380.77808 0 1756500 -380.77808 -380.77808 1.5395781 1.0034659 0.45634892 3.1589195 -380.77808 0 1756600 -380.77808 -380.77808 1.7905245 1.716715 1.8817124 1.773146 -380.77808 0 1756700 -380.77808 -380.77808 0.084747128 0.10063827 -0.18934942 0.34295253 -380.77808 0 1756800 -380.77808 -380.77808 0.0068944139 -0.069187173 0.080238525 0.0096318897 -380.77808 0 1756900 -380.77808 -380.77808 -0.0042186348 -0.031180433 0.061892639 -0.04336811 -380.77808 0 1756956 -380.77808 -380.77808 -0.0065661922 0.045703964 -0.060863228 -0.0045393129 -380.77808 0 Loop time of 0.994393 on 1 procs for 604 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.777940871 -380.778078359 -380.778078359 Force two-norm initial, final = 0.506794 6.83338e-05 Force max component initial, final = 0.400583 5.30866e-05 Final line search alpha, max atom move = 1 5.30866e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89628 | 0.89628 | 0.89628 | 0.0 | 90.13 Neigh | 0.0070312 | 0.0070312 | 0.0070312 | 0.0 | 0.71 Comm | 0.022362 | 0.022362 | 0.022362 | 0.0 | 2.25 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.06 Other | | 0.06796 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 10 Dangerous builds = 5 All done Total wall time: 1:08:58 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.63909 3.63909 3.63909 Created orthogonal box = (0 0 0) to (4.45695 2.57322 121.86) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9426 5.14644 6.30308 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 1 1 26 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) = 4.409 | 4.409 | 4.409 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -379.83007 -379.83007 -276.56572 -1671.0623 -1671.0623 2512.4275 -379.83007 0 100 -379.97553 -379.97553 234.8653 69.330522 69.330522 565.93486 -379.97553 0 200 -379.98341 -379.98341 -154.18511 -232.16406 -232.16406 1.7727869 -379.98341 0 300 -379.98618 -379.98618 -105.09313 -166.42832 -166.42832 17.577253 -379.98618 0 400 -379.98944 -379.98944 -6.0786012 -6.9699735 23.946455 -35.212285 -379.98944 0 500 -379.99132 -379.99132 0.73988386 -1.6568103 5.1980948 -1.3216329 -379.99132 0 600 -380.4365 -380.4365 1473.1596 392.80111 3977.061 49.616582 -380.4365 0 700 -380.74984 -380.74984 97.036773 -152.67614 -55.747502 499.53396 -380.74984 0 800 -380.78039 -380.78039 -66.913712 206.73233 496.11444 -903.58791 -380.78039 0 900 -380.79593 -380.79593 240.86228 170.49054 173.21515 378.88114 -380.79593 0 1000 -380.80074 -380.80074 146.6956 250.40217 258.69036 -69.005739 -380.80074 0 1100 -380.80406 -380.80406 -23.138693 -45.503094 47.833788 -71.746772 -380.80406 0 1200 -380.80827 -380.80827 87.435997 1.0218173 16.540721 244.74545 -380.80827 0 1300 -380.81028 -380.81028 41.257152 17.94967 15.68812 90.133666 -380.81028 0 1400 -380.8149 -380.8149 117.18588 -24.726789 -49.356016 425.64046 -380.8149 0 1500 -380.81863 -380.81863 68.02768 103.59843 50.426553 50.05806 -380.81863 0 1600 -380.82017 -380.82017 113.36468 252.57562 -129.63576 217.15418 -380.82017 0 1700 -380.82212 -380.82212 6.3841726 5.9241588 7.6370102 5.5913487 -380.82212 0 1800 -380.8222 -380.8222 4.0867346 6.7605423 -1.0283802 6.5280416 -380.8222 0 1900 -380.82237 -380.82237 -20.004332 -16.134058 19.592659 -63.471597 -380.82237 0 2000 -380.82242 -380.82242 -0.70259765 -0.58359175 -1.0324463 -0.49175492 -380.82242 0 2100 -380.82242 -380.82242 -0.12156575 0.099377751 -0.69201002 0.22793502 -380.82242 0 2200 -380.82242 -380.82242 0.3796885 0.041586914 1.6643299 -0.56685134 -380.82242 0 2300 -380.82242 -380.82242 0.1038311 0.20936949 0.32701778 -0.22489398 -380.82242 0 2400 -380.82242 -380.82242 -0.68103673 -1.2199226 -1.4445131 0.62132555 -380.82242 0 2500 -380.82242 -380.82242 0.43626919 0.030597543 0.542533 0.73567703 -380.82242 0 2600 -380.82242 -380.82242 -0.13665117 -0.05125283 -0.053542172 -0.30515851 -380.82242 0 2700 -380.82242 -380.82242 -0.090345838 -0.10052329 -0.11232138 -0.058192848 -380.82242 0 2800 -380.82242 -380.82242 -0.14499386 -0.16862389 -0.18850831 -0.077849373 -380.82242 0 2900 -380.82242 -380.82242 0.12381511 0.15500964 0.14401858 0.072417102 -380.82242 0 3000 -380.82242 -380.82242 0.0037856472 -0.044282664 -0.016797128 0.072436734 -380.82242 0 3021 -380.82242 -380.82242 -0.02363798 -0.033451444 -0.060350407 0.02288791 -380.82242 0 Loop time of 6.51693 on 1 procs for 3021 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 = -379.830073616 -380.822418592 -380.822418592 Force two-norm initial, final = 3.1784 6.76257e-05 Force max component initial, final = 2.19158 5.2808e-05 Final line search alpha, max atom move = 1 5.2808e-05 Iterations, force evaluations = 3021 6041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5554 | 4.5554 | 4.5554 | 0.0 | 69.90 Neigh | 1.4052 | 1.4052 | 1.4052 | 0.0 | 21.56 Comm | 0.20198 | 0.20198 | 0.20198 | 0.0 | 3.10 Output | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3537 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5928 ave 5928 max 5928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36174 ave 36174 max 36174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36174 Ave neighs/atom = 311.845 Neighbor list builds = 1982 Dangerous builds = 1526 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3021 -380.76278 -380.76278 8.7326014 -3712.4628 3523.0812 215.57942 -380.76278 0 3100 -380.78466 -380.78466 -60.01478 16.920528 -40.589948 -156.37492 -380.78466 0 3200 -380.78497 -380.78497 -28.193407 -13.630872 -32.617224 -38.332125 -380.78497 0 3300 -380.78509 -380.78509 7.9473886 11.270982 31.085753 -18.514569 -380.78509 0 3400 -380.7852 -380.7852 -10.301808 -12.419739 -9.6275138 -8.8581727 -380.7852 0 3500 -380.78544 -380.78544 5.36402 -3.8567766 15.657701 4.2911358 -380.78544 0 3600 -380.7855 -380.7855 41.154374 30.653973 44.55286 48.256289 -380.7855 0 3700 -380.78551 -380.78551 10.509816 7.7713506 13.374505 10.383592 -380.78551 0 3800 -380.78552 -380.78552 -0.71283042 -0.44620093 -0.50205306 -1.1902373 -380.78552 0 3900 -380.78553 -380.78553 2.481221 0.18644596 7.4276951 -0.17047816 -380.78553 0 4000 -380.78553 -380.78553 -0.52818486 -2.9632449 -1.8449402 3.2236305 -380.78553 0 4100 -380.78553 -380.78553 -0.27356024 -1.22819 0.048567851 0.35894138 -380.78553 0 4200 -380.78554 -380.78554 0.53441649 0.56136821 -0.699562 1.7414433 -380.78554 0 4300 -380.78554 -380.78554 -2.9823332 -0.60675257 -2.8688789 -5.471368 -380.78554 0 4400 -380.78554 -380.78554 0.5929465 1.0969801 0.1005093 0.58135013 -380.78554 0 4500 -380.78554 -380.78554 0.51259778 0.5411751 0.49652415 0.50009407 -380.78554 0 4600 -380.78554 -380.78554 -0.21559405 -0.14000268 0.04339288 -0.55017236 -380.78554 0 4700 -380.78554 -380.78554 -0.0091024946 -0.017104684 -0.017221071 0.0070182717 -380.78554 0 4800 -380.78554 -380.78554 -0.17560404 -0.16691262 -0.12569009 -0.23420942 -380.78554 0 4900 -380.78554 -380.78554 0.0090301123 0.038309636 -0.0087762384 -0.0024430606 -380.78554 0 4918 -380.78554 -380.78554 -0.013780454 -0.015947086 0.023735811 -0.049130086 -380.78554 0 Loop time of 3.64577 on 1 procs for 1897 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 = -380.762778359 -380.785537289 -380.785537289 Force two-norm initial, final = 4.4746 4.9714e-05 Force max component initial, final = 3.23944 4.28609e-05 Final line search alpha, max atom move = 1 4.28609e-05 Iterations, force evaluations = 1897 3794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9643 | 2.9643 | 2.9643 | 0.0 | 81.31 Neigh | 0.3566 | 0.3566 | 0.3566 | 0.0 | 9.78 Comm | 0.094939 | 0.094939 | 0.094939 | 0.0 | 2.60 Output | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2294 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 491 Dangerous builds = 281 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4918 -380.7852 -380.7852 2.3989702 -66.592251 71.784715 2.0044462 -380.7852 0 5000 -380.7852 -380.7852 0.094066851 0.065279613 0.056725792 0.16019515 -380.7852 0 5100 -380.7852 -380.7852 -0.057488233 -0.092105367 -0.039478578 -0.040880755 -380.7852 0 5200 -380.7852 -380.7852 -0.00031640038 -0.00023719043 -0.00017518808 -0.00053682263 -380.7852 0 5300 -380.7852 -380.7852 -1.5003189e-06 -3.6947156e-06 3.1611633e-06 -3.9674043e-06 -380.7852 0 5330 -380.7852 -380.7852 -1.1147476e-08 -2.0197775e-08 -6.0770919e-09 -7.1675604e-09 -380.7852 0 Loop time of 0.730267 on 1 procs for 412 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 = -380.785199618 -380.785203447 -380.785203447 Force two-norm initial, final = 0.0854683 3.47242e-10 Force max component initial, final = 0.0626306 9.17642e-11 Final line search alpha, max atom move = 1 9.17642e-11 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66191 | 0.66191 | 0.66191 | 0.0 | 90.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016368 | 0.016368 | 0.016368 | 0.0 | 2.24 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.07 Other | | 0.05139 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 5330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5330 -380.7842 -380.7842 7.4839038 -59.106399 74.544885 7.0132256 -380.7842 0 5400 -380.78421 -380.78421 0.97110352 1.3723154 -0.44391952 1.9849147 -380.78421 0 5500 -380.78421 -380.78421 -0.025149569 -0.01913901 -0.031085727 -0.025223971 -380.78421 0 5600 -380.78421 -380.78421 -0.00024169107 -0.00048043701 -0.00087961474 0.00063497855 -380.78421 0 5700 -380.78421 -380.78421 4.0161042e-07 4.492892e-06 -2.5026905e-06 -7.8537017e-07 -380.78421 0 5788 -380.78421 -380.78421 6.9394023e-09 3.8763394e-09 8.1264585e-09 8.8154091e-09 -380.78421 0 Loop time of 0.715111 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 = -380.784201707 -380.784205418 -380.784205418 Force two-norm initial, final = 0.0832528 1.51439e-11 Force max component initial, final = 0.0650389 7.69129e-12 Final line search alpha, max atom move = 1 7.69129e-12 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65199 | 0.65199 | 0.65199 | 0.0 | 91.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015677 | 0.015677 | 0.015677 | 0.0 | 2.19 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.06 Other | | 0.04694 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 5788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5788 -380.78255 -380.78255 12.60933 -51.559085 77.423023 11.964054 -380.78255 0 5800 -380.78255 -380.78255 0.14281163 0.20073976 -0.33384022 0.56153535 -380.78255 0 5900 -380.78255 -380.78255 -0.00023594774 0.36997015 -0.13013232 -0.24054567 -380.78255 0 6000 -380.78255 -380.78255 -0.12234788 -0.17237333 -0.1916843 -0.0029860103 -380.78255 0 6071 -380.78255 -380.78255 -0.11609829 0.027214624 -0.12785868 -0.24765082 -380.78255 0 Loop time of 0.45321 on 1 procs for 283 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.782546541 -380.782550239 -380.782550239 Force two-norm initial, final = 0.0818599 0.000253222 Force max component initial, final = 0.0675503 0.000216073 Final line search alpha, max atom move = 1 0.000216073 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41233 | 0.41233 | 0.41233 | 0.0 | 90.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098288 | 0.0098288 | 0.0098288 | 0.0 | 2.17 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.07 Other | | 0.03067 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 6071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6071 -380.78024 -380.78024 17.756865 -43.664107 80.015853 16.91885 -380.78024 0 6100 -380.78025 -380.78025 0.010889248 -0.15020996 0.14531268 0.037565032 -380.78025 0 6200 -380.78025 -380.78025 0.019134083 0.061125723 0.01429758 -0.018021054 -380.78025 0 6300 -380.78025 -380.78025 -0.00062647363 0.0066294472 0.00014997201 -0.0086588401 -380.78025 0 6400 -380.78025 -380.78025 -0.00025976761 -0.00020350172 0.00083380629 -0.0014096074 -380.78025 0 6500 -380.78025 -380.78025 -3.713066e-07 -9.7984937e-08 -7.4613202e-07 -2.6980285e-07 -380.78025 0 6593 -380.78025 -380.78025 5.7825704e-09 3.9990571e-09 -4.1309372e-10 1.3761748e-08 -380.78025 0 Loop time of 0.879928 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 = -380.780241743 -380.780245491 -380.780245491 Force two-norm initial, final = 0.0809346 1.4005e-11 Force max component initial, final = 0.0698131 1.20071e-11 Final line search alpha, max atom move = 1 1.20071e-11 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79967 | 0.79967 | 0.79967 | 0.0 | 90.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019297 | 0.019297 | 0.019297 | 0.0 | 2.19 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.06 Other | | 0.0603 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 6593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6593 -380.7773 -380.7773 22.463204 -36.268305 82.503499 21.154419 -380.7773 0 6600 -380.7773 -380.7773 1.6024813 3.942512 1.4200635 -0.55513176 -380.7773 0 6700 -380.7773 -380.7773 -0.13772894 -0.32591164 -0.3615643 0.27428912 -380.7773 0 6800 -380.7773 -380.7773 0.0078927431 0.00081497448 0.0064388022 0.016424453 -380.7773 0 6849 -380.7773 -380.7773 -0.00022799356 0.0015968846 -0.0050855384 0.0028046731 -380.7773 0 Loop time of 0.434996 on 1 procs for 256 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.777295963 -380.777299863 -380.777299863 Force two-norm initial, final = 0.0808259 5.65299e-06 Force max component initial, final = 0.0719845 4.43698e-06 Final line search alpha, max atom move = 1 4.43698e-06 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39527 | 0.39527 | 0.39527 | 0.0 | 90.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095944 | 0.0095944 | 0.0095944 | 0.0 | 2.21 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.06 Other | | 0.02978 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 6849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6849 -380.77372 -380.77372 27.617421 -28.494802 84.979404 26.367662 -380.77372 0 6900 -380.77372 -380.77372 -1.4106552 -0.9818135 -1.8336963 -1.4164559 -380.77372 0 7000 -380.77372 -380.77372 0.24168899 0.25465274 0.17338214 0.29703209 -380.77372 0 7100 -380.77372 -380.77372 -0.0008848718 0.0018928164 -0.0046084303 6.0998456e-05 -380.77372 0 7200 -380.77372 -380.77372 -0.00042496168 -0.00021252791 0.00070605529 -0.0017684124 -380.77372 0 7232 -380.77372 -380.77372 4.4516371e-06 5.6480294e-06 -1.0643543e-05 1.8350425e-05 -380.77372 0 Loop time of 0.6887 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 = -380.773719245 -380.773723526 -380.773723526 Force two-norm initial, final = 0.0815952 3.25366e-07 Force max component initial, final = 0.0741459 5.75705e-08 Final line search alpha, max atom move = 1 5.75705e-08 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62415 | 0.62415 | 0.62415 | 0.0 | 90.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015353 | 0.015353 | 0.015353 | 0.0 | 2.23 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.06 Other | | 0.04868 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 7232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7232 -380.76952 -380.76952 32.257647 -21.254694 87.218456 30.809178 -380.76952 0 7300 -380.76953 -380.76953 1.8991184 3.1205772 3.214279 -0.63750117 -380.76953 0 7400 -380.76953 -380.76953 0.33243089 0.56149042 0.84723858 -0.41143634 -380.76953 0 7500 -380.76953 -380.76953 0.00066186581 0.0070053465 0.0044604801 -0.0094802292 -380.76953 0 7600 -380.76953 -380.76953 -0.00011782443 -0.0041282646 -0.0010130635 0.0047878548 -380.76953 0 7700 -380.76953 -380.76953 2.4311572e-07 3.4687563e-07 3.1463555e-07 6.7835982e-08 -380.76953 0 7800 -380.76953 -380.76953 -2.419858e-08 -3.5403517e-08 -1.4655553e-08 -2.253667e-08 -380.76953 0 7825 -380.76953 -380.76953 -2.2446018e-09 -2.9083915e-09 -6.4886673e-10 -3.1765473e-09 -380.76953 0 Loop time of 1.08966 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 = -380.769523486 -380.769528099 -380.769528099 Force two-norm initial, final = 0.0829116 4.256e-12 Force max component initial, final = 0.076101 2.77169e-12 Final line search alpha, max atom move = 1 2.77169e-12 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98792 | 0.98792 | 0.98792 | 0.0 | 90.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024075 | 0.024075 | 0.024075 | 0.0 | 2.21 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.06 Other | | 0.07684 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 7825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7825 -380.76472 -380.76472 36.74676 -14.058852 89.112176 35.186957 -380.76472 0 7900 -380.76473 -380.76473 0.62955999 0.91865232 0.46565398 0.50437367 -380.76473 0 8000 -380.76473 -380.76473 -0.022013098 -0.026900016 -0.00898101 -0.030158267 -380.76473 0 8100 -380.76473 -380.76473 6.5657191e-05 0.00026717293 -0.00011992151 4.9720147e-05 -380.76473 0 8200 -380.76473 -380.76473 9.3312651e-09 -4.0796051e-07 4.2439197e-07 1.1562334e-08 -380.76473 0 8300 -380.76473 -380.76473 -1.8421765e-09 -1.8941014e-09 -6.8347524e-09 3.2023242e-09 -380.76473 0 8346 -380.76473 -380.76473 -6.404138e-10 -1.3211659e-09 1.719969e-10 -7.7207241e-10 -380.76473 0 Loop time of 0.940156 on 1 procs for 521 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.764721998 -380.764727104 -380.764727104 Force two-norm initial, final = 0.0846172 3.11049e-12 Force max component initial, final = 0.0777552 1.15285e-12 Final line search alpha, max atom move = 1 1.15285e-12 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85268 | 0.85268 | 0.85268 | 0.0 | 90.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020914 | 0.020914 | 0.020914 | 0.0 | 2.22 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.06 Other | | 0.06583 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 8346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8346 -380.75933 -380.75933 41.388453 -7.1490712 91.070117 40.244312 -380.75933 0 8400 -380.75934 -380.75934 -0.49764846 -1.4493112 0.56852535 -0.61215953 -380.75934 0 8500 -380.75934 -380.75934 0.0021888622 -0.047400728 -0.0095806808 0.063547995 -380.75934 0 8600 -380.75934 -380.75934 0.0015949862 2.8343558e-05 0.0011735282 0.0035830869 -380.75934 0 8700 -380.75934 -380.75934 -1.7730414e-07 4.3472432e-07 -1.8140499e-06 8.4741314e-07 -380.75934 0 8777 -380.75934 -380.75934 -1.2100979e-07 1.7504072e-07 -3.6106052e-07 -1.7700958e-07 -380.75934 0 Loop time of 0.763965 on 1 procs for 431 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.759330639 -380.759336494 -380.759336494 Force two-norm initial, final = 0.087266 4.05475e-10 Force max component initial, final = 0.0794657 3.15047e-10 Final line search alpha, max atom move = 1 3.15047e-10 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69367 | 0.69367 | 0.69367 | 0.0 | 90.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016894 | 0.016894 | 0.016894 | 0.0 | 2.21 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.07 Other | | 0.0528 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 8777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8777 -380.75337 -380.75337 45.53961 -0.59939084 92.526898 44.691324 -380.75337 0 8800 -380.75337 -380.75337 1.1239515 2.7895599 -2.8006139 3.3829085 -380.75337 0 8900 -380.75337 -380.75337 -0.020545788 -0.14304221 -0.064082468 0.14548731 -380.75337 0 9000 -380.75337 -380.75337 0.0008783172 -0.002479277 -0.0039424369 0.0090566655 -380.75337 0 9100 -380.75337 -380.75337 7.9183588e-05 0.00012369417 6.3613812e-05 5.0242781e-05 -380.75337 0 9200 -380.75337 -380.75337 -8.4606623e-09 -1.9542191e-10 -1.4497109e-09 -2.3736854e-08 -380.75337 0 9284 -380.75337 -380.75337 -2.9306383e-09 -1.8946706e-09 -4.4137408e-10 -6.4558702e-09 -380.75337 0 Loop time of 0.918871 on 1 procs for 507 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.75336785 -380.753374504 -380.753374504 Force two-norm initial, final = 0.0898653 8.25155e-12 Force max component initial, final = 0.0807392 5.63353e-12 Final line search alpha, max atom move = 1 5.63353e-12 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83404 | 0.83404 | 0.83404 | 0.0 | 90.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02003 | 0.02003 | 0.02003 | 0.0 | 2.18 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.06 Other | | 0.0641 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 9284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9284 -380.74685 -380.74685 49.221668 5.3743728 93.632326 48.658304 -380.74685 0 9300 -380.74686 -380.74686 4.2364153 4.8564114 6.076636 1.7761987 -380.74686 0 9400 -380.74686 -380.74686 -0.28843316 -1.3162472 1.0653007 -0.61435298 -380.74686 0 9500 -380.74686 -380.74686 -0.063005047 -0.12506778 0.15326943 -0.2172168 -380.74686 0 9600 -380.74686 -380.74686 0.033679545 0.23170858 0.0019389918 -0.13260894 -380.74686 0 9700 -380.74686 -380.74686 6.9615595e-05 -0.0016362569 0.0024775585 -0.0006324548 -380.74686 0 9800 -380.74686 -380.74686 -3.2517349e-05 -3.5279115e-05 -2.8381859e-05 -3.3891073e-05 -380.74686 0 9900 -380.74686 -380.74686 4.0597983e-08 6.0082176e-08 2.710612e-07 -2.0934942e-07 -380.74686 0 9978 -380.74686 -380.74686 2.6658799e-08 1.5745048e-09 3.606203e-08 4.2339863e-08 -380.74686 0 Loop time of 1.39706 on 1 procs for 694 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 = -380.746854918 -380.746862429 -380.746862429 Force two-norm initial, final = 0.0924394 4.93693e-11 Force max component initial, final = 0.0817064 3.69479e-11 Final line search alpha, max atom move = 1 3.69479e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2477 | 1.2477 | 1.2477 | 0.0 | 89.31 Neigh | 0.0012808 | 0.0012808 | 0.0012808 | 0.0 | 0.09 Comm | 0.058286 | 0.058286 | 0.058286 | 0.0 | 4.17 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.06 Other | | 0.08877 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 9978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9978 -380.73982 -380.73982 53.125745 11.049272 94.713473 53.614491 -380.73982 0 10000 -380.73982 -380.73982 -1.318998 2.6996702 5.5882205 -12.244885 -380.73982 0 10100 -380.73982 -380.73982 0.61384239 0.74259881 0.37754279 0.72138558 -380.73982 0 10200 -380.73982 -380.73982 0.0019071257 -0.0076363792 0.0113071 0.0020506564 -380.73982 0 10300 -380.73982 -380.73982 0.00033402158 0.0001500883 0.0006071734 0.00024480304 -380.73982 0 10400 -380.73982 -380.73982 8.1822928e-09 8.049657e-08 1.2593675e-07 -1.8188644e-07 -380.73982 0 10495 -380.73982 -380.73982 1.3717733e-08 1.6508148e-08 3.682943e-08 -1.2184378e-08 -380.73982 0 Loop time of 0.89173 on 1 procs for 517 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.739815921 -380.739824685 -380.739824685 Force two-norm initial, final = 0.0957612 3.80964e-11 Force max component initial, final = 0.0826527 3.21393e-11 Final line search alpha, max atom move = 1 3.21393e-11 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80879 | 0.80879 | 0.80879 | 0.0 | 90.70 Neigh | 0.001606 | 0.001606 | 0.001606 | 0.0 | 0.18 Comm | 0.019534 | 0.019534 | 0.019534 | 0.0 | 2.19 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.06 Other | | 0.06111 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 10495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10495 -380.73228 -380.73228 56.499221 16.332593 95.271521 57.89355 -380.73228 0 10500 -380.73228 -380.73228 -44.595951 -42.667114 -39.195917 -51.924821 -380.73228 0 10600 -380.73229 -380.73229 0.090766887 0.14765685 0.082409902 0.042233905 -380.73229 0 10700 -380.73229 -380.73229 0.014607348 0.012317092 0.025533641 0.0059713091 -380.73229 0 10800 -380.73229 -380.73229 0.0001162446 2.6056845e-05 0.00020135736 0.0001213196 -380.73229 0 10806 -380.73229 -380.73229 0.00030846552 0.00045523011 0.00012391784 0.0003462486 -380.73229 0 Loop time of 0.555453 on 1 procs for 311 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.73227887 -380.732288929 -380.732288929 Force two-norm initial, final = 0.0986829 6.47448e-07 Force max component initial, final = 0.0831428 3.97299e-07 Final line search alpha, max atom move = 1 3.97299e-07 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5004 | 0.5004 | 0.5004 | 0.0 | 90.09 Neigh | 0.0043919 | 0.0043919 | 0.0043919 | 0.0 | 0.79 Comm | 0.012442 | 0.012442 | 0.012442 | 0.0 | 2.24 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.06 Other | | 0.03777 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 10806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10806 -380.72427 -380.72427 59.651946 20.810911 95.636356 62.508572 -380.72427 0 10900 -380.72429 -380.72429 -0.303665 0.48002356 -0.92053666 -0.4704819 -380.72429 0 11000 -380.72429 -380.72429 -0.35260725 -0.4781312 -0.29721466 -0.28247589 -380.72429 0 11100 -380.72429 -380.72429 -0.14641654 -0.21191126 -0.25572279 0.02838442 -380.72429 0 11200 -380.72429 -380.72429 -0.0079213505 -0.032348598 -0.0070015112 0.015586058 -380.72429 0 11278 -380.72429 -380.72429 -0.046497517 -0.044814152 -0.038284821 -0.056393578 -380.72429 0 Loop time of 0.803458 on 1 procs for 472 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.724274855 -380.724286583 -380.724286583 Force two-norm initial, final = 0.101778 7.1695e-05 Force max component initial, final = 0.0834644 4.92175e-05 Final line search alpha, max atom move = 1 4.92175e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72886 | 0.72886 | 0.72886 | 0.0 | 90.72 Neigh | 0.0025001 | 0.0025001 | 0.0025001 | 0.0 | 0.31 Comm | 0.017519 | 0.017519 | 0.017519 | 0.0 | 2.18 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.06 Other | | 0.05398 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 11278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11278 -380.71584 -380.71584 62.49365 24.751135 95.610009 67.119805 -380.71584 0 11300 -380.71585 -380.71585 -6.5410018 -10.83524 -7.0305029 -1.7572628 -380.71585 0 11400 -380.71585 -380.71585 0.14444873 -0.221739 0.239788 0.41529719 -380.71585 0 11500 -380.71585 -380.71585 0.017820699 0.017840731 0.097101746 -0.061480382 -380.71585 0 11600 -380.71585 -380.71585 0.13703099 0.15961362 0.12313813 0.12834122 -380.71585 0 11700 -380.71585 -380.71585 0.019810127 0.043679097 0.079517649 -0.063766365 -380.71585 0 11800 -380.71585 -380.71585 0.0001740911 -2.8118001e-05 0.00038533577 0.00016505553 -380.71585 0 11900 -380.71585 -380.71585 1.1637105e-07 2.713893e-07 -9.340477e-07 1.0117716e-06 -380.71585 0 11945 -380.71585 -380.71585 -2.6171835e-07 -2.7485214e-06 2.4885583e-06 -5.2519191e-07 -380.71585 0 Loop time of 1.16812 on 1 procs for 667 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.715838683 -380.715852282 -380.715852282 Force two-norm initial, final = 0.104732 3.28809e-09 Force max component initial, final = 0.0834449 2.39895e-09 Final line search alpha, max atom move = 1 2.39895e-09 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.053 | 1.053 | 1.053 | 0.0 | 90.15 Neigh | 0.0082572 | 0.0082572 | 0.0082572 | 0.0 | 0.71 Comm | 0.026709 | 0.026709 | 0.026709 | 0.0 | 2.29 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.06 Other | | 0.07926 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 11945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11945 -380.70701 -380.70701 64.999616 28.107871 95.226452 71.664524 -380.70701 0 12000 -380.70702 -380.70702 -1.0150075 -5.6376413 2.8401814 -0.24756247 -380.70702 0 12100 -380.70702 -380.70702 0.92373779 0.70435873 -0.067539881 2.1343945 -380.70702 0 12200 -380.70702 -380.70702 -0.11143257 0.66311175 0.072537396 -1.0699469 -380.70702 0 12300 -380.70702 -380.70702 0.81671373 0.76383134 0.77839093 0.90791891 -380.70702 0 12400 -380.70702 -380.70702 0.0082927986 0.0077679838 0.0084215496 0.0086888625 -380.70702 0 12448 -380.70702 -380.70702 0.00041217161 0.00051151318 0.00047247262 0.00025252904 -380.70702 0 Loop time of 0.899352 on 1 procs for 503 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.707008739 -380.707024541 -380.707024541 Force two-norm initial, final = 0.107479 6.81442e-07 Force max component initial, final = 0.0831138 4.46475e-07 Final line search alpha, max atom move = 1 4.46475e-07 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81027 | 0.81027 | 0.81027 | 0.0 | 90.09 Neigh | 0.0064311 | 0.0064311 | 0.0064311 | 0.0 | 0.72 Comm | 0.019943 | 0.019943 | 0.019943 | 0.0 | 2.22 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.07 Other | | 0.062 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 12448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12448 -380.69783 -380.69783 67.194762 30.568954 94.590935 76.424397 -380.69783 0 12500 -380.69784 -380.69784 3.0927362 1.1847612 5.9194732 2.1739741 -380.69784 0 12600 -380.69784 -380.69784 0.84606129 2.0373035 0.69853876 -0.19765837 -380.69784 0 12700 -380.69785 -380.69785 0.47938782 0.90451531 0.19235291 0.34129525 -380.69785 0 12800 -380.69785 -380.69785 0.12062729 0.44050897 0.29017365 -0.36880076 -380.69785 0 12900 -380.69785 -380.69785 0.0028080081 0.0020686303 0.0010963496 0.0052590443 -380.69785 0 13000 -380.69785 -380.69785 -1.4562415e-05 -1.6098723e-05 -1.1195753e-05 -1.6392768e-05 -380.69785 0 13100 -380.69785 -380.69785 3.1223239e-07 4.253025e-07 3.7041688e-07 1.409778e-07 -380.69785 0 13196 -380.69785 -380.69785 -3.112434e-08 -3.2349787e-08 -3.1209208e-08 -2.9814023e-08 -380.69785 0 Loop time of 1.33085 on 1 procs for 748 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.697826771 -380.697845041 -380.697845041 Force two-norm initial, final = 0.110165 5.33759e-11 Force max component initial, final = 0.0825629 2.82379e-11 Final line search alpha, max atom move = 1 2.82379e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2008 | 1.2008 | 1.2008 | 0.0 | 90.23 Neigh | 0.0079086 | 0.0079086 | 0.0079086 | 0.0 | 0.59 Comm | 0.029599 | 0.029599 | 0.029599 | 0.0 | 2.22 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.06 Other | | 0.0915 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 13196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13196 -380.68834 -380.68834 68.722823 31.97425 93.487233 80.706985 -380.68834 0 13200 -380.68834 -380.68834 -4.9823048 -58.647976 -15.433231 59.134294 -380.68834 0 13300 -380.68836 -380.68836 0.45721801 0.43265654 0.50762402 0.43137345 -380.68836 0 13400 -380.68836 -380.68836 -0.0035169737 0.0023265244 -0.0044732163 -0.0084042292 -380.68836 0 13500 -380.68836 -380.68836 8.5418851e-05 0.00012523139 7.0697144e-05 6.0328019e-05 -380.68836 0 13600 -380.68836 -380.68836 5.3193201e-09 -1.4531777e-08 3.0726497e-07 -2.7677523e-07 -380.68836 0 13670 -380.68836 -380.68836 2.2696271e-08 -8.248878e-09 2.0995354e-08 5.5342336e-08 -380.68836 0 Loop time of 0.830993 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 = -380.688336558 -380.688357915 -380.688357915 Force two-norm initial, final = 0.112193 5.30129e-11 Force max component initial, final = 0.0816034 4.83086e-11 Final line search alpha, max atom move = 1 4.83086e-11 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74532 | 0.74532 | 0.74532 | 0.0 | 89.69 Neigh | 0.010267 | 0.010267 | 0.010267 | 0.0 | 1.24 Comm | 0.018485 | 0.018485 | 0.018485 | 0.0 | 2.22 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.06 Other | | 0.05629 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 13670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13670 -380.67859 -380.67859 69.86575 32.299287 92.187056 85.110906 -380.67859 0 13700 -380.67861 -380.67861 5.7867754 8.143505 5.5417398 3.6750815 -380.67861 0 13800 -380.67861 -380.67861 0.96891232 0.77401671 0.2340175 1.8987028 -380.67861 0 13900 -380.67861 -380.67861 0.012772387 0.021717504 -0.0049458212 0.021545478 -380.67861 0 14000 -380.67861 -380.67861 0.0028831791 0.0024859987 0.0048299742 0.0013335643 -380.67861 0 14100 -380.67861 -380.67861 -0.00010256701 -9.1321287e-05 -0.00010050254 -0.00011587721 -380.67861 0 14200 -380.67861 -380.67861 -2.9832147e-10 -3.2557779e-09 -8.1420112e-09 1.0502825e-08 -380.67861 0 14255 -380.67861 -380.67861 1.6267584e-08 2.0735086e-08 1.3372039e-08 1.4695628e-08 -380.67861 0 Loop time of 1.07639 on 1 procs for 585 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.678585233 -380.678609255 -380.678609255 Force two-norm initial, final = 0.114066 2.61034e-11 Force max component initial, final = 0.0804725 1.81013e-11 Final line search alpha, max atom move = 1 1.81013e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97026 | 0.97026 | 0.97026 | 0.0 | 90.14 Neigh | 0.0064082 | 0.0064082 | 0.0064082 | 0.0 | 0.60 Comm | 0.024039 | 0.024039 | 0.024039 | 0.0 | 2.23 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.06 Other | | 0.0749 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 14255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14255 -380.66862 -380.66862 70.103731 31.336096 90.314078 88.661018 -380.66862 0 14300 -380.66864 -380.66864 0.19822497 -1.1553206 -3.1651249 4.9151203 -380.66864 0 14400 -380.66865 -380.66865 -0.4145558 -0.51920512 -1.1752356 0.45077329 -380.66865 0 14500 -380.66865 -380.66865 0.86769808 0.46168217 0.20753602 1.9338761 -380.66865 0 14600 -380.66865 -380.66865 -0.33435672 0.046760082 -0.45953063 -0.59029962 -380.66865 0 14700 -380.66865 -380.66865 -0.0010279281 -0.0011708801 0.00025902482 -0.002171929 -380.66865 0 14800 -380.66865 -380.66865 -6.7145258e-05 0.00022970273 -0.00033449367 -9.6644832e-05 -380.66865 0 14900 -380.66865 -380.66865 -2.7702691e-06 -1.5387861e-05 -5.2639645e-06 1.2341018e-05 -380.66865 0 15000 -380.66865 -380.66865 3.4371831e-07 3.8648907e-07 3.6331467e-07 2.8135119e-07 -380.66865 0 15100 -380.66865 -380.66865 -3.8574244e-09 -4.4183043e-09 -6.5890798e-10 -6.4950609e-09 -380.66865 0 15128 -380.66865 -380.66865 1.5925147e-08 1.8063937e-08 8.842592e-09 2.0868913e-08 -380.66865 0 Loop time of 1.74198 on 1 procs for 873 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 = -380.668618521 -380.668645863 -380.668645863 Force two-norm initial, final = 0.114914 2.62659e-11 Force max component initial, final = 0.0788414 1.82183e-11 Final line search alpha, max atom move = 1 1.82183e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5729 | 1.5729 | 1.5729 | 0.0 | 90.29 Neigh | 0.0091264 | 0.0091264 | 0.0091264 | 0.0 | 0.52 Comm | 0.033897 | 0.033897 | 0.033897 | 0.0 | 1.95 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.06 Other | | 0.1248 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 15128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15128 -380.65848 -380.65848 69.912686 28.768265 88.516049 92.453745 -380.65848 0 15200 -380.65851 -380.65851 -5.798474 -1.9851546 -4.0325409 -11.377726 -380.65851 0 15300 -380.65851 -380.65851 -0.15497826 0.079597322 -0.13131654 -0.41321558 -380.65851 0 15400 -380.65851 -380.65851 0.017895788 0.039126031 0.022347288 -0.0077859537 -380.65851 0 15500 -380.65851 -380.65851 0.007434589 -0.0016429468 -0.0034543141 0.027401028 -380.65851 0 15600 -380.65851 -380.65851 0.00052364991 0.0009697484 0.00015382588 0.00044737546 -380.65851 0 15700 -380.65851 -380.65851 9.9367011e-06 1.0025776e-05 9.7666525e-06 1.0017675e-05 -380.65851 0 15800 -380.65851 -380.65851 2.2361692e-07 4.2725563e-07 3.5746219e-07 -1.1386707e-07 -380.65851 0 15900 -380.65851 -380.65851 9.1872737e-09 1.8474577e-08 1.2583661e-08 -3.496417e-09 -380.65851 0 15909 -380.65851 -380.65851 -4.0270131e-09 -1.0167979e-09 -2.7919607e-09 -8.2722805e-09 -380.65851 0 Loop time of 1.3417 on 1 procs for 781 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.658482137 -380.658512638 -380.658512638 Force two-norm initial, final = 0.115771 9.17927e-12 Force max component initial, final = 0.0807134 7.22195e-12 Final line search alpha, max atom move = 1 7.22195e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2117 | 1.2117 | 1.2117 | 0.0 | 90.31 Neigh | 0.008908 | 0.008908 | 0.008908 | 0.0 | 0.66 Comm | 0.029686 | 0.029686 | 0.029686 | 0.0 | 2.21 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.06 Other | | 0.09041 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 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 : 15909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15909 -380.64822 -380.64822 68.520917 24.274398 86.210111 95.078243 -380.64822 0 16000 -380.64825 -380.64825 -1.3236855 -2.5198184 -1.2064168 -0.24482136 -380.64825 0 16100 -380.64825 -380.64825 -1.0757265 -2.0468861 0.55921482 -1.7395083 -380.64825 0 16200 -380.64825 -380.64825 -0.56660632 -0.40300983 -1.0561757 -0.24063346 -380.64825 0 16300 -380.64825 -380.64825 1.1451453 0.56606578 1.5526592 1.3167107 -380.64825 0 16400 -380.64825 -380.64825 0.006910404 0.035738852 -0.024415202 0.0094075621 -380.64825 0 16500 -380.64825 -380.64825 0.00050710117 -0.00095258655 0.0011331596 0.0013407304 -380.64825 0 16600 -380.64825 -380.64825 0.00069668522 0.00052037069 0.0012245762 0.00034510879 -380.64825 0 16688 -380.64825 -380.64825 2.841768e-08 7.1438446e-09 4.6700025e-08 3.1409169e-08 -380.64825 0 Loop time of 1.35859 on 1 procs for 779 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.648217802 -380.648250675 -380.648250675 Force two-norm initial, final = 0.115398 1.94327e-10 Force max component initial, final = 0.0830088 4.07728e-11 Final line search alpha, max atom move = 1 4.07728e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2306 | 1.2306 | 1.2306 | 0.0 | 90.58 Neigh | 0.0050302 | 0.0050302 | 0.0050302 | 0.0 | 0.37 Comm | 0.029852 | 0.029852 | 0.029852 | 0.0 | 2.20 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.06 Other | | 0.09217 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5938 ave 5938 max 5938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 7 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 : 16688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16688 -380.63786 -380.63786 65.489237 17.548262 83.273725 95.645725 -380.63786 0 16700 -380.63789 -380.63789 -1.2596923 1.7370848 -1.1076586 -4.4085032 -380.63789 0 16800 -380.6379 -380.6379 0.044185755 0.94584212 -0.62197829 -0.19130656 -380.6379 0 16900 -380.6379 -380.6379 -0.27387764 0.049847638 -0.1149909 -0.75648965 -380.6379 0 17000 -380.6379 -380.6379 -0.040798832 0.15735895 -0.11396917 -0.16578628 -380.6379 0 17100 -380.6379 -380.6379 0.0007429049 0.0010232848 -0.0016955064 0.0029009363 -380.6379 0 17200 -380.6379 -380.6379 0.00024986997 2.5008438e-05 0.00048822495 0.00023637653 -380.6379 0 17300 -380.6379 -380.6379 5.3435168e-06 1.8160124e-06 -5.0426815e-06 1.9257219e-05 -380.6379 0 17400 -380.6379 -380.6379 -1.9076765e-07 -1.3326305e-06 -1.4671826e-06 2.2275102e-06 -380.6379 0 17500 -380.6379 -380.6379 -8.3211982e-09 -6.0475504e-09 -1.2321077e-08 -6.5949678e-09 -380.6379 0 17570 -380.6379 -380.6379 -1.7800257e-09 -1.398642e-08 9.5891806e-09 -9.4283731e-10 -380.6379 0 Loop time of 1.56968 on 1 procs for 882 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.637860933 -380.637895082 -380.637895082 Force two-norm initial, final = 0.113205 1.52394e-11 Force max component initial, final = 0.0835085 1.22123e-11 Final line search alpha, max atom move = 1 1.22123e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.415 | 1.415 | 1.415 | 0.0 | 90.14 Neigh | 0.011863 | 0.011863 | 0.011863 | 0.0 | 0.76 Comm | 0.034719 | 0.034719 | 0.034719 | 0.0 | 2.21 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.02 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.06 Other | | 0.1069 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36046 ave 36046 max 36046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36046 Ave neighs/atom = 310.741 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 : 17570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17570 -380.62744 -380.62744 61.638523 8.4131919 80.374967 96.127411 -380.62744 0 17600 -380.62747 -380.62747 5.5726541 7.7302923 2.6456986 6.3419715 -380.62747 0 17700 -380.62747 -380.62747 1.0631555 1.0706401 1.7770326 0.34179363 -380.62747 0 17800 -380.62747 -380.62747 0.24132856 0.3389967 0.71284909 -0.32786011 -380.62747 0 17900 -380.62747 -380.62747 0.44390424 -0.017892274 0.54908968 0.80051532 -380.62747 0 18000 -380.62747 -380.62747 0.0061330147 0.019796344 -0.049439024 0.048041724 -380.62747 0 18100 -380.62747 -380.62747 -0.00060706942 -0.0019448395 0.00015398422 -3.0352987e-05 -380.62747 0 18200 -380.62747 -380.62747 -0.00033689625 -0.0010509753 -7.8267691e-06 4.8113295e-05 -380.62747 0 18271 -380.62747 -380.62747 0.00059612805 0.00038788393 0.00092861803 0.00047188221 -380.62747 0 Loop time of 1.22439 on 1 procs for 701 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.627439178 -380.62747441 -380.62747441 Force two-norm initial, final = 0.111144 9.76127e-07 Force max component initial, final = 0.0839331 8.10834e-07 Final line search alpha, max atom move = 1 8.10834e-07 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.104 | 1.104 | 1.104 | 0.0 | 90.17 Neigh | 0.0091844 | 0.0091844 | 0.0091844 | 0.0 | 0.75 Comm | 0.02689 | 0.02689 | 0.02689 | 0.0 | 2.20 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.06 Other | | 0.08337 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18271 -380.61697 -380.61697 56.417413 -3.3485677 77.188427 95.41238 -380.61697 0 18300 -380.617 -380.617 -1.1755895 -1.2580908 7.0738186 -9.3424962 -380.617 0 18400 -380.61701 -380.61701 -1.4522827 -2.9964001 -2.6079268 1.2474787 -380.61701 0 18500 -380.61701 -380.61701 -0.22264093 0.20607347 -1.0544279 0.18043167 -380.61701 0 18600 -380.61701 -380.61701 0.073752722 0.056515472 0.074819515 0.089923179 -380.61701 0 18700 -380.61701 -380.61701 -0.0050017796 -0.0032005078 -0.0059564067 -0.0058484241 -380.61701 0 18800 -380.61701 -380.61701 2.3102961e-05 -0.00012069405 8.466874e-05 0.00010533419 -380.61701 0 18900 -380.61701 -380.61701 2.2368714e-07 6.4299273e-06 -8.4692875e-06 2.7104216e-06 -380.61701 0 19000 -380.61701 -380.61701 3.2400681e-07 4.7331349e-07 1.7436792e-07 3.2433903e-07 -380.61701 0 19100 -380.61701 -380.61701 -7.1339512e-09 1.2259691e-09 4.0511831e-09 -2.6679006e-08 -380.61701 0 19147 -380.61701 -380.61701 4.9627641e-09 1.4591738e-09 8.1495585e-09 5.27956e-09 -380.61701 0 Loop time of 1.60013 on 1 procs for 876 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.616972797 -380.617008193 -380.617008193 Force two-norm initial, final = 0.108715 8.84401e-12 Force max component initial, final = 0.0833126 7.11618e-12 Final line search alpha, max atom move = 1 7.11618e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4426 | 1.4426 | 1.4426 | 0.0 | 90.15 Neigh | 0.011045 | 0.011045 | 0.011045 | 0.0 | 0.69 Comm | 0.035445 | 0.035445 | 0.035445 | 0.0 | 2.22 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.06 Other | | 0.1099 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 19147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19147 -380.60647 -380.60647 49.941348 -16.877326 73.576801 93.12457 -380.60647 0 19200 -380.60651 -380.60651 8.561661 7.1545691 13.221469 5.3089447 -380.60651 0 19300 -380.60651 -380.60651 0.62525404 0.85839866 -0.12950631 1.1468698 -380.60651 0 19400 -380.60651 -380.60651 -0.49135553 -0.33106879 -0.63429666 -0.50870115 -380.60651 0 19500 -380.60651 -380.60651 -0.11510634 0.86212407 -1.9611346 0.75369155 -380.60651 0 19600 -380.60651 -380.60651 -0.036563059 -0.099125672 0.036622279 -0.047185786 -380.60651 0 19700 -380.60651 -380.60651 -0.010631073 -0.0021639372 -0.024357395 -0.0053718863 -380.60651 0 19800 -380.60651 -380.60651 -0.00014183639 -0.00018133413 5.0611103e-05 -0.00029478614 -380.60651 0 19900 -380.60651 -380.60651 -5.7632126e-06 -3.5197602e-06 -2.7549105e-06 -1.1014967e-05 -380.60651 0 20000 -380.60651 -380.60651 3.6610577e-09 2.5829575e-09 2.4992442e-09 5.9009715e-09 -380.60651 0 20031 -380.60651 -380.60651 8.9824808e-10 2.4980717e-09 -1.6575434e-09 1.8542159e-09 -380.60651 0 Loop time of 1.7977 on 1 procs for 884 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 = -380.606472838 -380.606507169 -380.606507169 Force two-norm initial, final = 0.106142 3.69752e-12 Force max component initial, final = 0.0813184 2.18152e-12 Final line search alpha, max atom move = 1 2.18152e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.629 | 1.629 | 1.629 | 0.0 | 90.61 Neigh | 0.014242 | 0.014242 | 0.014242 | 0.0 | 0.79 Comm | 0.034637 | 0.034637 | 0.034637 | 0.0 | 1.93 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 0.06 Other | | 0.1186 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 20031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20031 -380.59595 -380.59595 43.567554 -30.085954 70.117648 90.67097 -380.59595 0 20100 -380.59598 -380.59598 -2.9411823 -5.0320879 -2.5023309 -1.289128 -380.59598 0 20200 -380.59598 -380.59598 -0.13723279 -0.61765538 -0.11335362 0.31931061 -380.59598 0 20300 -380.59598 -380.59598 -0.35730824 -0.50024939 -0.57156605 -0.00010928536 -380.59598 0 20400 -380.59598 -380.59598 -0.0013213257 0.21058771 -0.11974495 -0.094806737 -380.59598 0 20500 -380.59598 -380.59598 -0.001363789 -0.0049138795 0.00027787369 0.00054463879 -380.59598 0 20600 -380.59598 -380.59598 -3.3434812e-05 -0.00010696746 5.1982892e-05 -4.5319864e-05 -380.59598 0 20700 -380.59598 -380.59598 1.5644285e-05 3.0699904e-05 2.804958e-05 -1.1816629e-05 -380.59598 0 20800 -380.59598 -380.59598 2.7281584e-08 -3.6523827e-09 5.3123126e-08 3.2374007e-08 -380.59598 0 20879 -380.59598 -380.59598 -2.1561971e-08 -2.8915928e-08 -2.8696273e-08 -7.0737115e-09 -380.59598 0 Loop time of 1.37839 on 1 procs for 848 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.595947068 -380.595980198 -380.595980198 Force two-norm initial, final = 0.104875 3.67217e-11 Force max component initial, final = 0.0791789 2.52528e-11 Final line search alpha, max atom move = 1 2.52528e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2463 | 1.2463 | 1.2463 | 0.0 | 90.42 Neigh | 0.0098183 | 0.0098183 | 0.0098183 | 0.0 | 0.71 Comm | 0.03052 | 0.03052 | 0.03052 | 0.0 | 2.21 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.06 Other | | 0.09069 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36046 ave 36046 max 36046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36046 Ave neighs/atom = 310.741 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 : 20879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20879 -380.5854 -380.5854 37.119302 -43.359764 66.685461 88.032208 -380.5854 0 20900 -380.58543 -380.58543 -4.3718358 -4.7936383 -4.9005386 -3.4213305 -380.58543 0 21000 -380.58544 -380.58544 -0.081896495 -0.59719606 0.65234511 -0.30083854 -380.58544 0 21100 -380.58544 -380.58544 0.018366827 0.12940001 -0.033709225 -0.040590302 -380.58544 0 21200 -380.58544 -380.58544 0.00369969 0.019475421 -0.0095028201 0.0011264695 -380.58544 0 21300 -380.58544 -380.58544 4.2697777e-05 -0.00017655358 1.5954849e-05 0.00028869206 -380.58544 0 21400 -380.58544 -380.58544 5.242555e-07 -5.7259755e-07 -1.8521609e-06 3.997525e-06 -380.58544 0 21500 -380.58544 -380.58544 -2.1531103e-09 -9.5753184e-09 7.3569068e-09 -4.2409192e-09 -380.58544 0 21574 -380.58544 -380.58544 5.7443956e-09 8.6267198e-09 6.1148244e-09 2.4916425e-09 -380.58544 0 Loop time of 1.13387 on 1 procs for 695 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.585404738 -380.585436566 -380.585436566 Force two-norm initial, final = 0.104905 9.86082e-12 Force max component initial, final = 0.0768772 7.53415e-12 Final line search alpha, max atom move = 1 7.53415e-12 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0227 | 1.0227 | 1.0227 | 0.0 | 90.19 Neigh | 0.010453 | 0.010453 | 0.010453 | 0.0 | 0.92 Comm | 0.02531 | 0.02531 | 0.02531 | 0.0 | 2.23 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.06 Other | | 0.07456 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 21574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21574 -380.57485 -380.57485 30.438189 -56.662028 63.150603 84.825992 -380.57485 0 21600 -380.57488 -380.57488 5.2494414 3.800758 9.9592597 1.9883065 -380.57488 0 21700 -380.57488 -380.57488 3.1038072 1.6877838 3.404261 4.2193768 -380.57488 0 21800 -380.57488 -380.57488 1.7037066 1.0336387 1.9801367 2.0973445 -380.57488 0 21900 -380.57488 -380.57488 1.5982474 1.4186567 2.1942746 1.1818109 -380.57488 0 22000 -380.57489 -380.57489 -0.03477756 0.0044447447 -0.059012543 -0.049764881 -380.57489 0 22041 -380.57489 -380.57489 -0.0021778686 -0.060509418 0.026634165 0.027341647 -380.57489 0 Loop time of 0.797634 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 = -380.57485492 -380.574885061 -380.574885061 Force two-norm initial, final = 0.105942 6.27071e-05 Force max component initial, final = 0.0740795 5.28476e-05 Final line search alpha, max atom move = 1 5.28476e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71769 | 0.71769 | 0.71769 | 0.0 | 89.98 Neigh | 0.0074718 | 0.0074718 | 0.0074718 | 0.0 | 0.94 Comm | 0.018326 | 0.018326 | 0.018326 | 0.0 | 2.30 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.06 Other | | 0.05353 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36070 ave 36070 max 36070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36070 Ave neighs/atom = 310.948 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 : 22041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22041 -380.56431 -380.56431 24.533837 -67.995759 59.758841 81.83843 -380.56431 0 22100 -380.56434 -380.56434 0.36993263 0.42761776 0.30465004 0.37753008 -380.56434 0 22200 -380.56434 -380.56434 0.026527351 -0.0066617437 0.024437602 0.061806195 -380.56434 0 22300 -380.56434 -380.56434 0.013132296 0.014472912 0.0090296578 0.015894319 -380.56434 0 22400 -380.56434 -380.56434 8.2988292e-06 4.0067524e-05 5.2582332e-06 -2.042927e-05 -380.56434 0 22500 -380.56434 -380.56434 6.9702777e-07 1.0652348e-06 3.6802005e-07 6.5782842e-07 -380.56434 0 22600 -380.56434 -380.56434 9.0990197e-09 1.7085547e-08 8.6324923e-09 1.5790193e-09 -380.56434 0 22621 -380.56434 -380.56434 -1.2511535e-08 -1.4267171e-08 -1.8492219e-08 -4.775213e-09 -380.56434 0 Loop time of 0.966462 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 = -380.564309009 -380.564337553 -380.564337553 Force two-norm initial, final = 0.107619 2.10376e-11 Force max component initial, final = 0.0714723 1.61497e-11 Final line search alpha, max atom move = 1 1.61497e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86949 | 0.86949 | 0.86949 | 0.0 | 89.97 Neigh | 0.010352 | 0.010352 | 0.010352 | 0.0 | 1.07 Comm | 0.021725 | 0.021725 | 0.021725 | 0.0 | 2.25 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.07 Other | | 0.06413 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36070 ave 36070 max 36070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36070 Ave neighs/atom = 310.948 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 : 22621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22621 -380.55379 -380.55379 19.654688 -76.50261 56.482053 78.984619 -380.55379 0 22700 -380.55381 -380.55381 -0.72424505 -0.70253624 -0.55775965 -0.91243926 -380.55381 0 22800 -380.55381 -380.55381 0.14618201 0.28228823 -0.13991484 0.29617266 -380.55381 0 22900 -380.55381 -380.55381 0.02048783 0.063065495 -0.011242207 0.0096402016 -380.55381 0 23000 -380.55381 -380.55381 4.9882149e-05 9.9031891e-05 -5.3582624e-05 0.00010419718 -380.55381 0 23100 -380.55381 -380.55381 -6.2834738e-08 -3.6786296e-09 1.8301696e-08 -2.0312728e-07 -380.55381 0 23103 -380.55381 -380.55381 -1.8547187e-07 -1.4508709e-07 -2.3329839e-07 -1.7803013e-07 -380.55381 0 Loop time of 0.807482 on 1 procs for 482 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.553787427 -380.553814583 -380.553814583 Force two-norm initial, final = 0.108904 2.86223e-10 Force max component initial, final = 0.0689814 2.03749e-10 Final line search alpha, max atom move = 1 2.03749e-10 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7282 | 0.7282 | 0.7282 | 0.0 | 90.18 Neigh | 0.0072422 | 0.0072422 | 0.0072422 | 0.0 | 0.90 Comm | 0.017881 | 0.017881 | 0.017881 | 0.0 | 2.21 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.07 Other | | 0.05351 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36070 ave 36070 max 36070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36070 Ave neighs/atom = 310.948 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 : 23103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23103 -380.54332 -380.54332 15.80106 -82.685276 53.451195 76.637262 -380.54332 0 23200 -380.54334 -380.54334 -0.16283634 -0.5311016 0.10928593 -0.066693356 -380.54334 0 23300 -380.54334 -380.54334 0.02234149 0.010135931 0.025903879 0.030984661 -380.54334 0 23400 -380.54334 -380.54334 0.0037651592 -0.0035580575 0.0050024051 0.0098511299 -380.54334 0 23500 -380.54334 -380.54334 0.0034342335 0.01647395 0.00025130111 -0.0064225509 -380.54334 0 23600 -380.54334 -380.54334 0.00013147277 0.00012772086 7.7473513e-05 0.00018922395 -380.54334 0 23700 -380.54334 -380.54334 1.3797988e-06 1.8312828e-06 1.074233e-06 1.2338806e-06 -380.54334 0 23800 -380.54334 -380.54334 3.8312245e-09 3.0794567e-09 1.4045083e-09 7.0097085e-09 -380.54334 0 23818 -380.54334 -380.54334 3.6097038e-09 3.4611833e-09 2.5079547e-09 4.8599735e-09 -380.54334 0 Loop time of 1.1598 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.543318841 -380.543344729 -380.543344729 Force two-norm initial, final = 0.10983 5.97208e-12 Force max component initial, final = 0.0722147 4.24442e-12 Final line search alpha, max atom move = 1 4.24442e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0475 | 1.0475 | 1.0475 | 0.0 | 90.32 Neigh | 0.0095811 | 0.0095811 | 0.0095811 | 0.0 | 0.83 Comm | 0.025654 | 0.025654 | 0.025654 | 0.0 | 2.21 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.06 Other | | 0.07617 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36054 ave 36054 max 36054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36054 Ave neighs/atom = 310.81 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 : 23818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23818 -380.53294 -380.53294 12.591763 -86.877242 50.497797 74.154734 -380.53294 0 23900 -380.53296 -380.53296 -3.6233597 -4.5488491 -1.9603434 -4.3608865 -380.53296 0 23907 -380.53296 -380.53296 0.040282781 0.078179995 0.034075634 0.0085927142 -380.53296 0 Loop time of 0.161526 on 1 procs for 89 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 = -380.532938303 -380.532962903 -380.532962903 Force two-norm initial, final = 0.109869 0.000144561 Force max component initial, final = 0.0758771 6.82864e-05 Final line search alpha, max atom move = 1 6.82864e-05 Iterations, force evaluations = 89 178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14121 | 0.14121 | 0.14121 | 0.0 | 87.42 Neigh | 0.00578 | 0.00578 | 0.00578 | 0.0 | 3.58 Comm | 0.0038195 | 0.0038195 | 0.0038195 | 0.0 | 2.36 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.08 Other | | 0.01057 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36022 ave 36022 max 36022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36022 Ave neighs/atom = 310.534 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 : 23907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23907 -380.52269 -380.52269 10.127788 -89.196106 47.648631 71.930839 -380.52269 0 24000 -380.52271 -380.52271 0.93176079 1.5315307 0.61935635 0.64439534 -380.52271 0 24100 -380.52271 -380.52271 0.008091804 0.036912854 0.072885649 -0.085523091 -380.52271 0 24200 -380.52271 -380.52271 0.0031822706 0.004918476 0.0040248561 0.00060347981 -380.52271 0 24300 -380.52271 -380.52271 -3.69729e-06 6.2989598e-06 -2.6202574e-05 8.8117444e-06 -380.52271 0 24302 -380.52271 -380.52271 -0.00018472861 7.2508116e-05 -7.0527417e-05 -0.00055616654 -380.52271 0 Loop time of 0.646305 on 1 procs for 395 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.522685514 -380.522709004 -380.522709004 Force two-norm initial, final = 0.109131 4.95008e-07 Force max component initial, final = 0.0779034 4.85737e-07 Final line search alpha, max atom move = 1 4.85737e-07 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58625 | 0.58625 | 0.58625 | 0.0 | 90.71 Neigh | 0.0026009 | 0.0026009 | 0.0026009 | 0.0 | 0.40 Comm | 0.014212 | 0.014212 | 0.014212 | 0.0 | 2.20 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.07 Other | | 0.04268 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36006 ave 36006 max 36006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36006 Ave neighs/atom = 310.397 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 : 24302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24302 -380.5126 -380.5126 8.1340338 -90.118737 44.759648 69.76119 -380.5126 0 24400 -380.51263 -380.51263 1.0767786 1.470971 1.1667896 0.59257522 -380.51263 0 24500 -380.51263 -380.51263 0.0029211883 -0.011300363 -0.01258141 0.032645338 -380.51263 0 24600 -380.51263 -380.51263 0.0015656501 0.001941611 0.0012176737 0.0015376657 -380.51263 0 24700 -380.51263 -380.51263 5.0430313e-06 2.0524297e-05 8.6365904e-05 -9.1761107e-05 -380.51263 0 24800 -380.51263 -380.51263 -2.0260012e-08 3.8830402e-08 -8.6414529e-08 -1.3195908e-08 -380.51263 0 24856 -380.51263 -380.51263 -5.809032e-09 -4.3074253e-09 -1.4181838e-08 1.062167e-09 -380.51263 0 Loop time of 0.957197 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 = -380.512604431 -380.512626463 -380.512626463 Force two-norm initial, final = 0.107637 1.58498e-11 Force max component initial, final = 0.0787102 1.23863e-11 Final line search alpha, max atom move = 1 1.23863e-11 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86472 | 0.86472 | 0.86472 | 0.0 | 90.34 Neigh | 0.0056427 | 0.0056427 | 0.0056427 | 0.0 | 0.59 Comm | 0.021235 | 0.021235 | 0.021235 | 0.0 | 2.22 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.07 Other | | 0.06482 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36006 ave 36006 max 36006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36006 Ave neighs/atom = 310.397 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 : 24856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24856 -380.50274 -380.50274 6.4606876 -89.689085 41.827617 67.243531 -380.50274 0 24900 -380.50276 -380.50276 5.7577886 6.8667607 4.8372157 5.5693893 -380.50276 0 25000 -380.50276 -380.50276 -0.14623528 -1.3509279 0.084849832 0.82737219 -380.50276 0 25100 -380.50276 -380.50276 -0.098495295 -0.23461058 0.12411208 -0.18498739 -380.50276 0 25200 -380.50276 -380.50276 -0.037986318 -0.065555754 -0.020754304 -0.027648897 -380.50276 0 25300 -380.50276 -380.50276 0.00035963255 0.00029985966 -0.00017903915 0.00095807714 -380.50276 0 25342 -380.50276 -380.50276 4.6217098e-05 -7.5994388e-05 -0.00033119601 0.0005458417 -380.50276 0 Loop time of 0.827917 on 1 procs for 486 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.502740558 -380.502761316 -380.502761316 Force two-norm initial, final = 0.105154 5.65435e-07 Force max component initial, final = 0.0783359 4.76731e-07 Final line search alpha, max atom move = 1 4.76731e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74586 | 0.74586 | 0.74586 | 0.0 | 90.09 Neigh | 0.007621 | 0.007621 | 0.007621 | 0.0 | 0.92 Comm | 0.018376 | 0.018376 | 0.018376 | 0.0 | 2.22 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.07 Other | | 0.05538 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35990 ave 35990 max 35990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35990 Ave neighs/atom = 310.259 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 : 25342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25342 -380.49314 -380.49314 5.2274714 -88.06256 39.022405 64.722569 -380.49314 0 25400 -380.49316 -380.49316 0.77710548 -0.97659832 1.4349445 1.8729703 -380.49316 0 25500 -380.49316 -380.49316 0.23193911 0.033574607 0.37776223 0.28448049 -380.49316 0 25600 -380.49316 -380.49316 0.053517232 0.060498481 0.023679246 0.076373969 -380.49316 0 25640 -380.49316 -380.49316 0.03806273 0.026577694 0.064020515 0.023589981 -380.49316 0 Loop time of 0.496622 on 1 procs for 298 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.493141689 -380.493161094 -380.493161094 Force two-norm initial, final = 0.101973 6.48689e-05 Force max component initial, final = 0.076916 5.59162e-05 Final line search alpha, max atom move = 1 5.59162e-05 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44397 | 0.44397 | 0.44397 | 0.0 | 89.40 Neigh | 0.0087948 | 0.0087948 | 0.0087948 | 0.0 | 1.77 Comm | 0.01115 | 0.01115 | 0.01115 | 0.0 | 2.25 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.06 Other | | 0.03233 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36014 ave 36014 max 36014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36014 Ave neighs/atom = 310.466 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 : 25640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25640 -380.48386 -380.48386 4.4604039 -85.478364 36.361698 62.497877 -380.48386 0 25700 -380.48387 -380.48387 2.781006 1.7482667 5.3661232 1.2286281 -380.48387 0 25800 -380.48387 -380.48387 -0.069229865 0.052322146 -0.076300798 -0.18371094 -380.48387 0 25900 -380.48387 -380.48387 -0.00098861689 -0.024812528 0.0075473045 0.014299372 -380.48387 0 26000 -380.48387 -380.48387 -7.151013e-05 -0.00058344278 -0.00052155658 0.00089046896 -380.48387 0 26004 -380.48387 -380.48387 -0.00018785474 -4.5551054e-05 -0.00033629144 -0.00018172172 -380.48387 0 Loop time of 0.600729 on 1 procs for 364 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 = -380.483856042 -380.483874047 -380.483874047 Force two-norm initial, final = 0.0983762 3.79756e-07 Force max component initial, final = 0.0746597 2.93724e-07 Final line search alpha, max atom move = 1 2.93724e-07 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5366 | 0.5366 | 0.5366 | 0.0 | 89.33 Neigh | 0.010937 | 0.010937 | 0.010937 | 0.0 | 1.82 Comm | 0.013509 | 0.013509 | 0.013509 | 0.0 | 2.25 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.06 Other | | 0.03921 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 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 : 26004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26004 -380.47493 -380.47493 3.8454348 -82.10757 33.566368 60.077506 -380.47493 0 26100 -380.47495 -380.47495 0.032093045 0.034993344 0.018118915 0.043166876 -380.47495 0 26200 -380.47495 -380.47495 -0.0047915691 0.0099938437 0.00095472158 -0.025323273 -380.47495 0 26300 -380.47495 -380.47495 -0.0097253095 -0.0001074509 -0.0045776129 -0.024490865 -380.47495 0 26400 -380.47495 -380.47495 0.00014410723 0.00013618292 0.0001287156 0.00016742317 -380.47495 0 Loop time of 0.62578 on 1 procs for 396 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 = -380.474931723 -380.474948228 -380.474948228 Force two-norm initial, final = 0.0941356 3.00264e-07 Force max component initial, final = 0.0717161 1.4623e-07 Final line search alpha, max atom move = 1 1.4623e-07 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56376 | 0.56376 | 0.56376 | 0.0 | 90.09 Neigh | 0.0079532 | 0.0079532 | 0.0079532 | 0.0 | 1.27 Comm | 0.01384 | 0.01384 | 0.01384 | 0.0 | 2.21 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.07 Other | | 0.03971 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 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 : 26400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26400 -380.46642 -380.46642 3.3225087 -78.055505 30.690672 57.332359 -380.46642 0 26500 -380.46643 -380.46643 0.90435539 2.2601755 -0.71876716 1.1716578 -380.46643 0 26600 -380.46643 -380.46643 0.38222422 0.40705163 0.27484389 0.46477716 -380.46643 0 26700 -380.46643 -380.46643 0.050706876 -0.02075995 0.07120638 0.1016742 -380.46643 0 26800 -380.46643 -380.46643 -0.0044521004 0.030839891 -0.022935408 -0.021260784 -380.46643 0 26866 -380.46643 -380.46643 -0.00022426148 0.00025542508 -0.00054786505 -0.00038034447 -380.46643 0 Loop time of 0.759111 on 1 procs for 466 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.466415914 -380.466430828 -380.466430828 Force two-norm initial, final = 0.0892637 6.74008e-07 Force max component initial, final = 0.0681775 4.78527e-07 Final line search alpha, max atom move = 1 4.78527e-07 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6833 | 0.6833 | 0.6833 | 0.0 | 90.01 Neigh | 0.0090706 | 0.0090706 | 0.0090706 | 0.0 | 1.19 Comm | 0.017032 | 0.017032 | 0.017032 | 0.0 | 2.24 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.01 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.06 Other | | 0.04914 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 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 : 26866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26866 -380.45835 -380.45835 2.6855788 -73.409553 27.644219 53.82207 -380.45835 0 26900 -380.45837 -380.45837 1.2418363 1.439178 1.3781311 0.90819984 -380.45837 0 27000 -380.45837 -380.45837 0.31180792 0.30412566 -0.47746487 1.108763 -380.45837 0 27100 -380.45837 -380.45837 0.0089220409 -0.0473379 0.024727256 0.049376766 -380.45837 0 27200 -380.45837 -380.45837 0.0050991314 0.01763606 0.00081220448 -0.0031508703 -380.45837 0 27300 -380.45837 -380.45837 -4.4622842e-06 -0.00014894525 0.00013836589 -2.8074955e-06 -380.45837 0 27400 -380.45837 -380.45837 -1.578015e-07 -9.5799499e-07 6.8242805e-07 -1.9783756e-07 -380.45837 0 27454 -380.45837 -380.45837 -5.1658519e-08 -5.5246278e-08 -1.7799732e-08 -8.1929548e-08 -380.45837 0 Loop time of 0.949711 on 1 procs for 588 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 = -380.458354181 -380.45836753 -380.45836753 Force two-norm initial, final = 0.0835724 8.7975e-11 Force max component initial, final = 0.06412 7.15597e-11 Final line search alpha, max atom move = 1 7.15597e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85685 | 0.85685 | 0.85685 | 0.0 | 90.22 Neigh | 0.0091002 | 0.0091002 | 0.0091002 | 0.0 | 0.96 Comm | 0.021153 | 0.021153 | 0.021153 | 0.0 | 2.23 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.06 Other | | 0.06187 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 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 : 27454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27454 -380.45079 -380.45079 2.3818175 -68.309873 24.753311 50.702015 -380.45079 0 27500 -380.4508 -380.4508 0.4673005 0.46356179 0.4248944 0.5134453 -380.4508 0 27600 -380.4508 -380.4508 0.015576233 0.033533267 -0.041046365 0.054241798 -380.4508 0 27700 -380.4508 -380.4508 0.091372824 0.08428256 0.082061406 0.1077745 -380.4508 0 27800 -380.4508 -380.4508 -0.00028698211 -0.0078738118 0.0052005333 0.0018123321 -380.4508 0 27873 -380.4508 -380.4508 9.8602394e-05 -3.068042e-05 0.00015813094 0.00016835666 -380.4508 0 Loop time of 0.706499 on 1 procs for 419 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 = -380.450789948 -380.450801813 -380.450801813 Force two-norm initial, final = 0.0778358 8.15422e-07 Force max component initial, final = 0.0596662 2.03489e-07 Final line search alpha, max atom move = 1 2.03489e-07 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63685 | 0.63685 | 0.63685 | 0.0 | 90.14 Neigh | 0.0064383 | 0.0064383 | 0.0064383 | 0.0 | 0.91 Comm | 0.015864 | 0.015864 | 0.015864 | 0.0 | 2.25 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.06 Other | | 0.04681 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35998 ave 35998 max 35998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35998 Ave neighs/atom = 310.328 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 : 27873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27873 -380.44376 -380.44376 2.4089317 -62.841787 22.063711 48.004871 -380.44376 0 27900 -380.44377 -380.44377 3.4822354 2.272997 4.8947071 3.2790021 -380.44377 0 28000 -380.44377 -380.44377 -0.18464385 0.1443069 -0.37322809 -0.32501036 -380.44377 0 28100 -380.44377 -380.44377 -0.0032222862 0.0041038878 -0.013243309 -0.00052743715 -380.44377 0 28200 -380.44377 -380.44377 -0.0040915418 0.0063132761 -0.018207285 -0.00038061686 -380.44377 0 28300 -380.44377 -380.44377 3.5864528e-06 4.1044787e-06 5.3694514e-06 1.2854283e-06 -380.44377 0 28400 -380.44377 -380.44377 2.5298484e-08 1.1842148e-07 8.73342e-08 -1.2986023e-07 -380.44377 0 28410 -380.44377 -380.44377 9.8903239e-09 1.1074414e-08 -1.4616902e-09 2.0058247e-08 -380.44377 0 Loop time of 0.873072 on 1 procs for 537 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 = -380.443764272 -380.443774598 -380.443774598 Force two-norm initial, final = 0.0721409 8.77082e-11 Force max component initial, final = 0.0548904 1.92824e-11 Final line search alpha, max atom move = 1 1.92824e-11 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79107 | 0.79107 | 0.79107 | 0.0 | 90.61 Neigh | 0.005142 | 0.005142 | 0.005142 | 0.0 | 0.59 Comm | 0.019215 | 0.019215 | 0.019215 | 0.0 | 2.20 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.07 Other | | 0.05694 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 28410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28410 -380.43732 -380.43732 2.0030089 -57.075343 18.996607 44.087763 -380.43732 0 28500 -380.43732 -380.43732 -0.19018591 -0.3523801 -0.7526218 0.53444418 -380.43732 0 28600 -380.43732 -380.43732 -0.0025154326 -0.0038495179 -0.024542409 0.020845629 -380.43732 0 28700 -380.43732 -380.43732 -0.0030710383 -0.0030345821 -0.0030747174 -0.0031038155 -380.43732 0 28800 -380.43732 -380.43732 1.2613354e-09 -4.6315517e-06 6.134169e-06 -1.4988332e-06 -380.43732 0 28855 -380.43732 -380.43732 -5.2923245e-07 -2.5272411e-06 5.491448e-06 -4.5519043e-06 -380.43732 0 Loop time of 0.711719 on 1 procs for 445 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 = -380.437315101 -380.437323796 -380.437323796 Force two-norm initial, final = 0.0655222 6.63588e-09 Force max component initial, final = 0.0498539 4.79663e-09 Final line search alpha, max atom move = 1 4.79663e-09 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64728 | 0.64728 | 0.64728 | 0.0 | 90.95 Neigh | 0.0025082 | 0.0025082 | 0.0025082 | 0.0 | 0.35 Comm | 0.015513 | 0.015513 | 0.015513 | 0.0 | 2.18 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.06 Other | | 0.0459 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 28855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28855 -380.43148 -380.43148 1.7381172 -51.110886 16.029082 40.296155 -380.43148 0 28900 -380.43148 -380.43148 1.4129303 -0.46566872 3.6637155 1.0407442 -380.43148 0 29000 -380.43148 -380.43148 0.069754003 0.031918547 0.075119496 0.10222397 -380.43148 0 29100 -380.43148 -380.43148 0.0017797789 0.0012494429 0.0040808969 8.9968763e-06 -380.43148 0 29200 -380.43148 -380.43148 0.00026522511 0.00068532353 -0.00041521284 0.00052556463 -380.43148 0 29300 -380.43148 -380.43148 1.0045877e-06 1.41142e-06 5.4134821e-07 1.0609949e-06 -380.43148 0 29373 -380.43148 -380.43148 -3.2826357e-08 -4.9453959e-08 -2.6467502e-08 -2.255761e-08 -380.43148 0 Loop time of 0.843095 on 1 procs for 518 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 = -380.431476642 -380.431483859 -380.431483859 Force two-norm initial, final = 0.0588888 5.31691e-11 Force max component initial, final = 0.0446444 4.31988e-11 Final line search alpha, max atom move = 1 4.31988e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76426 | 0.76426 | 0.76426 | 0.0 | 90.65 Neigh | 0.0046141 | 0.0046141 | 0.0046141 | 0.0 | 0.55 Comm | 0.018537 | 0.018537 | 0.018537 | 0.0 | 2.20 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.07 Other | | 0.055 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 29373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29373 -380.42628 -380.42628 1.5781527 -44.942197 13.122961 36.553694 -380.42628 0 29400 -380.42628 -380.42628 -1.2656448 -0.4610805 -1.3963212 -1.9395327 -380.42628 0 29500 -380.42629 -380.42629 -1.0424561 -1.1908338 -1.3023008 -0.63423374 -380.42629 0 29600 -380.42629 -380.42629 -0.31087598 -0.098577435 -0.52578209 -0.30826842 -380.42629 0 29700 -380.42629 -380.42629 -0.39635581 -0.24818676 -0.77706643 -0.16381425 -380.42629 0 29800 -380.42629 -380.42629 0.021761502 0.0151874 -0.00099124505 0.05108835 -380.42629 0 29891 -380.42629 -380.42629 -0.0069600187 -0.0011059294 -0.010516377 -0.0092577498 -380.42629 0 Loop time of 0.9286 on 1 procs for 518 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 = -380.42627969 -380.426285516 -380.426285516 Force two-norm initial, final = 0.0521891 1.30526e-05 Force max component initial, final = 0.0392564 9.1859e-06 Final line search alpha, max atom move = 1 9.1859e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84208 | 0.84208 | 0.84208 | 0.0 | 90.68 Neigh | 0.0013142 | 0.0013142 | 0.0013142 | 0.0 | 0.14 Comm | 0.020891 | 0.020891 | 0.020891 | 0.0 | 2.25 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.06 Other | | 0.06363 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29891 -380.42175 -380.42175 1.4083647 -38.621462 10.226501 32.620055 -380.42175 0 29900 -380.42175 -380.42175 9.0247102 -0.69352866 8.4404617 19.327198 -380.42175 0 30000 -380.42176 -380.42176 0.26602415 -0.54385612 0.68630248 0.65562609 -380.42176 0 30100 -380.42176 -380.42176 0.025831801 -0.006920663 0.091845018 -0.0074289533 -380.42176 0 30200 -380.42176 -380.42176 0.0040302624 0.0093321571 0.0022374771 0.00052115296 -380.42176 0 30300 -380.42176 -380.42176 5.6875055e-06 7.1384724e-06 1.2316954e-05 -2.3929098e-06 -380.42176 0 30400 -380.42176 -380.42176 1.2015483e-07 1.1214419e-07 1.0707593e-07 1.4124438e-07 -380.42176 0 30470 -380.42176 -380.42176 1.6394843e-08 5.2279423e-08 2.2631874e-09 -5.3580818e-09 -380.42176 0 Loop time of 0.993147 on 1 procs for 579 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 = -380.421750999 -380.421755573 -380.421755573 Force two-norm initial, final = 0.0453282 4.91125e-11 Force max component initial, final = 0.0337355 4.5667e-11 Final line search alpha, max atom move = 1 4.5667e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90059 | 0.90059 | 0.90059 | 0.0 | 90.68 Neigh | 0.0031931 | 0.0031931 | 0.0031931 | 0.0 | 0.32 Comm | 0.022076 | 0.022076 | 0.022076 | 0.0 | 2.22 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.07 Other | | 0.06651 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5963 ave 5963 max 5963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35974 ave 35974 max 35974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35974 Ave neighs/atom = 310.121 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 : 30470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30470 -380.41791 -380.41791 0.97055088 -32.198545 7.1351666 27.975031 -380.41791 0 30500 -380.41792 -380.41792 1.7113774 1.9896086 4.2125046 -1.0679811 -380.41792 0 30600 -380.41792 -380.41792 -0.87501838 -0.57018522 -1.1468752 -0.90799468 -380.41792 0 30700 -380.41792 -380.41792 -0.01200219 -0.066577723 -0.0027649174 0.033336071 -380.41792 0 30800 -380.41792 -380.41792 -0.0042738065 -0.0099387344 0.0055436202 -0.0084263054 -380.41792 0 30900 -380.41792 -380.41792 -6.2916952e-09 -4.3019038e-07 -2.6900571e-07 6.80321e-07 -380.41792 0 30943 -380.41792 -380.41792 -1.4903088e-08 3.0117356e-08 -3.6129281e-08 -3.8697338e-08 -380.41792 0 Loop time of 0.815854 on 1 procs for 473 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 = -380.417913322 -380.417916789 -380.417916789 Force two-norm initial, final = 0.0380023 1.77212e-10 Force max component initial, final = 0.0281253 3.90126e-11 Final line search alpha, max atom move = 1 3.90126e-11 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7405 | 0.7405 | 0.7405 | 0.0 | 90.76 Neigh | 0.0015063 | 0.0015063 | 0.0015063 | 0.0 | 0.18 Comm | 0.017944 | 0.017944 | 0.017944 | 0.0 | 2.20 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.06 Other | | 0.05526 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35982 ave 35982 max 35982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35982 Ave neighs/atom = 310.19 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 : 30943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30943 -380.41479 -380.41479 0.40906477 -25.758123 3.9675808 23.017736 -380.41479 0 31000 -380.41479 -380.41479 -0.07815623 -0.55092542 0.22845698 0.087999747 -380.41479 0 31100 -380.41479 -380.41479 0.40217065 -0.43821153 0.57439348 1.07033 -380.41479 0 31128 -380.41479 -380.41479 0.029539358 0.029467165 0.00859594 0.05055497 -380.41479 0 Loop time of 0.321068 on 1 procs for 185 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 = -380.414785089 -380.41478752 -380.41478752 Force two-norm initial, final = 0.0305558 7.29469e-05 Force max component initial, final = 0.0224997 4.41592e-05 Final line search alpha, max atom move = 1 4.41592e-05 Iterations, force evaluations = 185 370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28834 | 0.28834 | 0.28834 | 0.0 | 89.81 Neigh | 0.0037241 | 0.0037241 | 0.0037241 | 0.0 | 1.16 Comm | 0.0072513 | 0.0072513 | 0.0072513 | 0.0 | 2.26 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.07 Other | | 0.0215 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 31128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31128 -380.41238 -380.41238 0.2583223 -19.191917 1.1244583 18.842426 -380.41238 0 31200 -380.41238 -380.41238 0.1447728 -0.41412209 0.091162255 0.75727824 -380.41238 0 31300 -380.41238 -380.41238 0.18746103 0.28295537 0.01233104 0.26709669 -380.41238 0 31400 -380.41238 -380.41238 0.015565904 -0.025232202 0.019202036 0.052727878 -380.41238 0 31500 -380.41238 -380.41238 -0.039529445 -0.051945326 -0.020719581 -0.045923427 -380.41238 0 31600 -380.41238 -380.41238 -0.00019350326 0.0023066255 -0.00087953399 -0.0020076013 -380.41238 0 31700 -380.41238 -380.41238 -3.899642e-06 -1.0652861e-05 -2.6911552e-06 1.6450903e-06 -380.41238 0 31800 -380.41238 -380.41238 -3.4052345e-06 -3.6898445e-06 -1.743188e-06 -4.782671e-06 -380.41238 0 31900 -380.41238 -380.41238 -2.0158797e-09 -1.1654939e-08 1.966923e-08 -1.406193e-08 -380.41238 0 32000 -380.41238 -380.41238 -3.6178011e-09 -1.1475159e-09 -5.6098659e-09 -4.0960216e-09 -380.41238 0 32005 -380.41238 -380.41238 1.8923315e-09 2.9603607e-09 -2.6398385e-09 5.3564724e-09 -380.41238 0 Loop time of 1.67669 on 1 procs for 877 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 = -380.412379902 -380.412381611 -380.412381611 Force two-norm initial, final = 0.0236859 6.66355e-12 Force max component initial, final = 0.0167642 4.67884e-12 Final line search alpha, max atom move = 1 4.67884e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5296 | 1.5296 | 1.5296 | 0.0 | 91.23 Neigh | 0.0025129 | 0.0025129 | 0.0025129 | 0.0 | 0.15 Comm | 0.032702 | 0.032702 | 0.032702 | 0.0 | 1.95 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.0010445 | 0.0010445 | 0.0010445 | 0.0 | 0.06 Other | | 0.1107 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 32005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32005 -380.41071 -380.41071 -0.29729127 -12.711618 -1.9434672 13.763211 -380.41071 0 32100 -380.41071 -380.41071 0.16715773 0.039533403 0.23474365 0.22719615 -380.41071 0 32200 -380.41071 -380.41071 0.031150233 0.072562527 0.0079726358 0.012915536 -380.41071 0 32246 -380.41071 -380.41071 0.024621766 0.030471808 0.025928732 0.017464759 -380.41071 0 Loop time of 0.441867 on 1 procs for 241 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.410707435 -380.410708578 -380.410708578 Force two-norm initial, final = 0.0166246 7.30062e-05 Force max component initial, final = 0.0120222 2.66175e-05 Final line search alpha, max atom move = 1 2.66175e-05 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39943 | 0.39943 | 0.39943 | 0.0 | 90.40 Neigh | 0.0012991 | 0.0012991 | 0.0012991 | 0.0 | 0.29 Comm | 0.0098302 | 0.0098302 | 0.0098302 | 0.0 | 2.22 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.07 Other | | 0.03094 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 32246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32246 -380.40977 -380.40977 -0.80223183 -6.1217819 -5.0153056 8.730392 -380.40977 0 32300 -380.40977 -380.40977 -0.33007482 -0.41425701 -0.25833479 -0.31763264 -380.40977 0 32400 -380.40977 -380.40977 -0.0082558433 0.10821491 -0.064865471 -0.068116967 -380.40977 0 32500 -380.40977 -380.40977 -0.0096042789 0.00047702424 -0.0031098295 -0.026180031 -380.40977 0 32600 -380.40977 -380.40977 0.00038214373 0.00039175788 0.00038605371 0.0003686196 -380.40977 0 32700 -380.40977 -380.40977 1.7504088e-07 1.2874935e-07 2.1446656e-07 1.8190673e-07 -380.40977 0 32764 -380.40977 -380.40977 -4.6338187e-09 3.0808089e-09 -8.8010083e-09 -8.1812568e-09 -380.40977 0 Loop time of 1.09422 on 1 procs for 518 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 = -380.409772534 -380.409773373 -380.409773373 Force two-norm initial, final = 0.0105307 1.35661e-11 Force max component initial, final = 0.00762605 7.68776e-12 Final line search alpha, max atom move = 1 7.68776e-12 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0058 | 1.0058 | 1.0058 | 0.0 | 91.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027441 | 0.027441 | 0.027441 | 0.0 | 2.51 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.05 Other | | 0.06026 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 32764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32764 -380.40958 -380.40958 -1.4038567 0.3967365 -8.0731885 3.4648819 -380.40958 0 32800 -380.40958 -380.40958 1.2139658 2.1819209 2.0503566 -0.59038023 -380.40958 0 32900 -380.40958 -380.40958 -0.28682916 -0.14739418 0.23395373 -0.94704702 -380.40958 0 33000 -380.40958 -380.40958 0.0065236004 0.019328493 -0.005364476 0.0056067838 -380.40958 0 33028 -380.40958 -380.40958 -0.015802183 -0.08153722 0.013816507 0.020314162 -380.40958 0 Loop time of 0.489601 on 1 procs for 264 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 = -380.409575653 -380.40957649 -380.40957649 Force two-norm initial, final = 0.00806965 7.84506e-05 Force max component initial, final = 0.00705198 7.12231e-05 Final line search alpha, max atom move = 1 7.12231e-05 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44812 | 0.44812 | 0.44812 | 0.0 | 91.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009912 | 0.009912 | 0.009912 | 0.0 | 2.02 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.07 Other | | 0.03115 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33028 -380.41011 -380.41011 -2.0539572 6.8657455 -11.187153 -1.8404639 -380.41011 0 33100 -380.41011 -380.41011 0.17264065 0.42059884 -0.18190563 0.27922874 -380.41011 0 33183 -380.41011 -380.41011 0.00087254114 0.0031534872 -0.010562986 0.010027122 -380.41011 0 Loop time of 0.278921 on 1 procs for 155 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 = -380.410112951 -380.41011401 -380.41011401 Force two-norm initial, final = 0.0119559 1.61908e-05 Force max component initial, final = 0.00977203 9.22685e-06 Final line search alpha, max atom move = 1 9.22685e-06 Iterations, force evaluations = 155 310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25359 | 0.25359 | 0.25359 | 0.0 | 90.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060661 | 0.0060661 | 0.0060661 | 0.0 | 2.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.01 Modify | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.07 Other | | 0.01905 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33183 -380.41138 -380.41138 -2.6567031 13.456851 -14.282196 -7.1447645 -380.41138 0 33200 -380.41138 -380.41138 -4.1959493 -2.0478451 -7.1905248 -3.3494779 -380.41138 0 33300 -380.41138 -380.41138 0.16091171 0.53100802 -0.86799454 0.81972165 -380.41138 0 33376 -380.41138 -380.41138 0.088802146 0.080743381 0.18064884 0.0050142201 -380.41138 0 Loop time of 0.351584 on 1 procs for 193 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 = -380.411376041 -380.411377643 -380.411377643 Force two-norm initial, final = 0.0186066 0.000173824 Force max component initial, final = 0.0124755 0.000157798 Final line search alpha, max atom move = 1 0.000157798 Iterations, force evaluations = 193 386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31422 | 0.31422 | 0.31422 | 0.0 | 89.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069323 | 0.0069323 | 0.0069323 | 0.0 | 1.97 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.05 Other | | 0.03021 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33376 -380.41335 -380.41335 -3.2429839 19.956958 -17.15755 -12.52836 -380.41335 0 33400 -380.41335 -380.41335 -0.76254299 -0.69148887 -1.0036355 -0.59250458 -380.41335 0 33500 -380.41335 -380.41335 -0.2059168 -0.42175758 0.41927164 -0.61526447 -380.41335 0 33600 -380.41335 -380.41335 -0.00081997852 -0.00099608227 0.0019492993 -0.0034131526 -380.41335 0 33700 -380.41335 -380.41335 -4.0603209e-05 6.7726951e-05 -0.00042454351 0.00023500693 -380.41335 0 33753 -380.41335 -380.41335 0.00024213557 0.00030856191 0.0001710915 0.0002467533 -380.41335 0 Loop time of 0.653156 on 1 procs for 377 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.413352532 -380.413354913 -380.413354913 Force two-norm initial, final = 0.0258412 3.78249e-07 Force max component initial, final = 0.0174324 2.69524e-07 Final line search alpha, max atom move = 1 2.69524e-07 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5927 | 0.5927 | 0.5927 | 0.0 | 90.74 Neigh | 0.0012987 | 0.0012987 | 0.0012987 | 0.0 | 0.20 Comm | 0.014446 | 0.014446 | 0.014446 | 0.0 | 2.21 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.06 Other | | 0.04421 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33753 -380.41603 -380.41603 -4.0123488 26.277211 -20.423777 -17.890481 -380.41603 0 33800 -380.41603 -380.41603 -0.81345266 -0.64913403 1.3999062 -3.1911301 -380.41603 0 33900 -380.41603 -380.41603 0.039847101 0.021519713 0.056562827 0.041458764 -380.41603 0 33973 -380.41603 -380.41603 0.0090731796 0.0052427251 0.0087087426 0.013268071 -380.41603 0 Loop time of 0.386711 on 1 procs for 220 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 = -380.4160258 -380.416029194 -380.416029194 Force two-norm initial, final = 0.0334092 1.61488e-05 Force max component initial, final = 0.022953 1.15897e-05 Final line search alpha, max atom move = 1 1.15897e-05 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34922 | 0.34922 | 0.34922 | 0.0 | 90.31 Neigh | 0.0029533 | 0.0029533 | 0.0029533 | 0.0 | 0.76 Comm | 0.0084372 | 0.0084372 | 0.0084372 | 0.0 | 2.18 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.06 Other | | 0.02582 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 33973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33973 -380.41938 -380.41938 -4.8205104 32.457316 -23.561875 -23.356972 -380.41938 0 34000 -380.41938 -380.41938 -0.019164878 -4.500259 1.585037 2.8577273 -380.41938 0 34100 -380.41938 -380.41938 -0.92329458 -0.85587039 -0.64742138 -1.266592 -380.41938 0 34200 -380.41938 -380.41938 0.38943627 -0.018841939 0.0071075265 1.1800432 -380.41938 0 34300 -380.41938 -380.41938 -0.59957107 -1.0073886 -0.88819581 0.096871227 -380.41938 0 34400 -380.41938 -380.41938 -0.021779587 0.13409227 -0.17996934 -0.019461691 -380.41938 0 34500 -380.41938 -380.41938 -0.0024847218 -0.0024101746 -0.0020459418 -0.002998049 -380.41938 0 34600 -380.41938 -380.41938 -0.00051772162 -0.00038275642 -0.00044590915 -0.00072449929 -380.41938 0 34700 -380.41938 -380.41938 0.0017698519 0.0020886526 0.0014875677 0.0017333354 -380.41938 0 34800 -380.41938 -380.41938 -7.7604164e-08 7.3700105e-07 8.7046542e-07 -1.840279e-06 -380.41938 0 34820 -380.41938 -380.41938 -3.3508254e-08 -1.297007e-08 -2.2040252e-08 -6.551444e-08 -380.41938 0 Loop time of 1.74252 on 1 procs for 847 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 = -380.41937539 -380.41938005 -380.41938005 Force two-norm initial, final = 0.0409812 2.77413e-10 Force max component initial, final = 0.0283511 7.29994e-11 Final line search alpha, max atom move = 1 7.29994e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5574 | 1.5574 | 1.5574 | 0.0 | 89.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046804 | 0.046804 | 0.046804 | 0.0 | 2.69 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 0.06 Other | | 0.1371 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 34820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34820 -380.42338 -380.42338 -5.6255611 38.554946 -26.631066 -28.800564 -380.42338 0 34900 -380.42338 -380.42338 1.6758119 2.5427339 0.74695352 1.7377484 -380.42338 0 35000 -380.42338 -380.42338 0.0064840529 -0.010592578 0.044815355 -0.014770618 -380.42338 0 35100 -380.42338 -380.42338 0.0057942011 -0.0023223366 0.0093566114 0.010348329 -380.42338 0 35200 -380.42338 -380.42338 -0.00012534726 -0.00011844858 -0.00012481809 -0.0001327751 -380.42338 0 35300 -380.42338 -380.42338 2.0767057e-09 6.2497184e-09 9.2444588e-10 -9.4404726e-10 -380.42338 0 35323 -380.42338 -380.42338 -2.705814e-08 -8.5500237e-09 -7.7481391e-08 4.8569946e-09 -380.42338 0 Loop time of 0.940026 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 = -380.42337716 -380.423383307 -380.423383307 Force two-norm initial, final = 0.0485203 7.41644e-11 Force max component initial, final = 0.033677 6.76789e-11 Final line search alpha, max atom move = 1 6.76789e-11 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85236 | 0.85236 | 0.85236 | 0.0 | 90.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020641 | 0.020641 | 0.020641 | 0.0 | 2.20 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.07 Other | | 0.06625 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 35323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35323 -380.428 -380.428 -6.5952875 44.344227 -29.804132 -34.325958 -380.428 0 35400 -380.42801 -380.42801 0.078894225 0.44566437 -1.2968811 1.0878994 -380.42801 0 35500 -380.42801 -380.42801 0.014550557 -0.0041258259 0.020295563 0.027481933 -380.42801 0 35600 -380.42801 -380.42801 0.0023810514 0.0093337778 -0.001640062 -0.00055056171 -380.42801 0 35662 -380.42801 -380.42801 0.0022541786 0.0076945556 -0.0015321411 0.00060012126 -380.42801 0 Loop time of 0.630217 on 1 procs for 339 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 = -380.428003572 -380.428011431 -380.428011431 Force two-norm initial, final = 0.0559898 1.07991e-05 Force max component initial, final = 0.0387335 6.72073e-06 Final line search alpha, max atom move = 1 6.72073e-06 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57189 | 0.57189 | 0.57189 | 0.0 | 90.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013979 | 0.013979 | 0.013979 | 0.0 | 2.22 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.06 Other | | 0.04387 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 35662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35662 -380.43322 -380.43322 -7.6131985 49.859108 -32.920654 -39.778049 -380.43322 0 35700 -380.43323 -380.43323 -2.8552954 -3.7408816 -3.0047929 -1.8202118 -380.43323 0 35800 -380.43323 -380.43323 0.33176675 0.37625258 0.42168547 0.19736222 -380.43323 0 35900 -380.43323 -380.43323 -1.0674083 -0.97978931 -0.9301612 -1.2922743 -380.43323 0 36000 -380.43323 -380.43323 0.011784002 -0.0049599776 0.026996186 0.013315799 -380.43323 0 36100 -380.43323 -380.43323 -2.2275323e-07 9.6952936e-05 8.5559177e-05 -0.00018318037 -380.43323 0 36200 -380.43323 -380.43323 1.1437468e-06 8.7360909e-07 1.2189935e-06 1.3386379e-06 -380.43323 0 36300 -380.43323 -380.43323 1.1088383e-08 -1.6131998e-08 1.4757262e-08 3.4639885e-08 -380.43323 0 36373 -380.43323 -380.43323 -4.2273127e-10 1.544897e-12 -1.2534902e-09 -1.6248541e-11 -380.43323 0 Loop time of 1.32873 on 1 procs for 711 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.433224076 -380.433233808 -380.433233808 Force two-norm initial, final = 0.0632567 2.3584e-12 Force max component initial, final = 0.0435502 1.09489e-12 Final line search alpha, max atom move = 1 1.09489e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2061 | 1.2061 | 1.2061 | 0.0 | 90.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029245 | 0.029245 | 0.029245 | 0.0 | 2.20 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.06 Other | | 0.09236 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 36373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36373 -380.43901 -380.43901 -8.8005133 54.951437 -36.069388 -45.283589 -380.43901 0 36400 -380.43902 -380.43902 0.94933398 6.1237614 6.6627016 -9.9384611 -380.43902 0 36500 -380.43902 -380.43902 -0.91172657 -0.8855813 -2.0435507 0.1939523 -380.43902 0 36600 -380.43902 -380.43902 -0.0059772064 -0.0068721569 -0.00091357249 -0.01014589 -380.43902 0 36700 -380.43902 -380.43902 -0.0025731106 -0.0062888715 -0.0010984015 -0.00033205872 -380.43902 0 36712 -380.43902 -380.43902 -0.0014529612 -0.003754643 -0.00062791301 2.3672525e-05 -380.43902 0 Loop time of 0.659645 on 1 procs for 339 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 = -380.439005372 -380.439017126 -380.439017126 Force two-norm initial, final = 0.0703248 3.33764e-06 Force max component initial, final = 0.0479976 3.27935e-06 Final line search alpha, max atom move = 1 3.27935e-06 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59164 | 0.59164 | 0.59164 | 0.0 | 89.69 Neigh | 0.0057199 | 0.0057199 | 0.0057199 | 0.0 | 0.87 Comm | 0.015382 | 0.015382 | 0.015382 | 0.0 | 2.33 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.06 Other | | 0.0464 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 36712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36712 -380.44531 -380.44531 -10.153135 59.467184 -39.216132 -50.710455 -380.44531 0 36800 -380.44533 -380.44533 0.084968434 0.24074741 0.075519196 -0.061361304 -380.44533 0 36900 -380.44533 -380.44533 0.0030528934 0.015533988 -0.011786938 0.0054116305 -380.44533 0 37000 -380.44533 -380.44533 0.0047931692 -0.020284792 0.028615694 0.0060486054 -380.44533 0 37100 -380.44533 -380.44533 0.00027457561 0.00021657895 0.00032317221 0.00028397565 -380.44533 0 37101 -380.44533 -380.44533 -0.00019166652 -0.00047100639 -9.0738634e-05 -1.325453e-05 -380.44533 0 Loop time of 0.767833 on 1 procs for 389 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.445311941 -380.445325833 -380.445325833 Force two-norm initial, final = 0.0770256 5.27725e-07 Force max component initial, final = 0.0519413 4.11376e-07 Final line search alpha, max atom move = 1 4.11376e-07 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68845 | 0.68845 | 0.68845 | 0.0 | 89.66 Neigh | 0.0077417 | 0.0077417 | 0.0077417 | 0.0 | 1.01 Comm | 0.017368 | 0.017368 | 0.017368 | 0.0 | 2.26 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.07 Other | | 0.05367 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37101 -380.45211 -380.45211 -11.685325 63.343699 -42.351338 -56.048338 -380.45211 0 37200 -380.45212 -380.45212 0.20922211 0.06970358 -0.010332066 0.56829482 -380.45212 0 37300 -380.45212 -380.45212 -0.089122509 -0.094607629 -0.098331145 -0.074428753 -380.45212 0 37400 -380.45212 -380.45212 0.007960165 0.026243332 0.033279199 -0.035642036 -380.45212 0 37500 -380.45212 -380.45212 0.0032896617 0.0031013129 0.0033614247 0.0034062474 -380.45212 0 37600 -380.45212 -380.45212 2.1551244e-05 3.529867e-05 3.6027183e-05 -6.6721218e-06 -380.45212 0 37700 -380.45212 -380.45212 2.3059799e-09 -2.4635329e-08 -3.1982108e-09 3.475148e-08 -380.45212 0 37800 -380.45212 -380.45212 2.463481e-09 3.3329197e-09 1.075801e-09 2.9817223e-09 -380.45212 0 37812 -380.45212 -380.45212 -1.4372192e-09 -2.4591645e-09 -1.0006717e-10 -1.752426e-09 -380.45212 0 Loop time of 1.35677 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.452106526 -380.452122625 -380.452122625 Force two-norm initial, final = 0.0833164 4.31166e-12 Force max component initial, final = 0.0553264 2.14779e-12 Final line search alpha, max atom move = 1 2.14779e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.225 | 1.225 | 1.225 | 0.0 | 90.29 Neigh | 0.0059283 | 0.0059283 | 0.0059283 | 0.0 | 0.44 Comm | 0.030163 | 0.030163 | 0.030163 | 0.0 | 2.22 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.06 Other | | 0.09465 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 37812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37812 -380.45935 -380.45935 -13.489562 66.426139 -45.571727 -61.323096 -380.45935 0 37900 -380.45937 -380.45937 2.756725 2.7312557 1.750035 3.7888843 -380.45937 0 38000 -380.45937 -380.45937 -0.55128537 -0.83982997 -0.17731644 -0.6367097 -380.45937 0 38086 -380.45937 -380.45937 0.1683914 0.23693957 0.10896947 0.15926517 -380.45937 0 Loop time of 0.550492 on 1 procs for 274 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 = -380.459350736 -380.459369116 -380.459369116 Force two-norm initial, final = 0.0891713 0.000271106 Force max component initial, final = 0.0580179 0.000206935 Final line search alpha, max atom move = 1 0.000206935 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49278 | 0.49278 | 0.49278 | 0.0 | 89.52 Neigh | 0.0061822 | 0.0061822 | 0.0061822 | 0.0 | 1.12 Comm | 0.012479 | 0.012479 | 0.012479 | 0.0 | 2.27 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.06 Other | | 0.03865 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 38086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38086 -380.46701 -380.46701 -15.431992 68.7258 -48.647818 -66.373957 -380.46701 0 38100 -380.46702 -380.46702 9.4360381 5.0414274 16.944154 6.3225325 -380.46702 0 38200 -380.46703 -380.46703 -0.1659259 -0.19428511 -0.092845407 -0.2106472 -380.46703 0 38300 -380.46703 -380.46703 -0.20885839 -0.32685744 -0.08988977 -0.20982797 -380.46703 0 38400 -380.46703 -380.46703 -0.0052875812 -0.012758719 0.0029318245 -0.0060358486 -380.46703 0 38500 -380.46703 -380.46703 -3.2524911e-06 -4.2398043e-05 0.00012394178 -9.130121e-05 -380.46703 0 38600 -380.46703 -380.46703 7.1106785e-09 -5.4685491e-08 7.7509155e-08 -1.4916282e-09 -380.46703 0 38670 -380.46703 -380.46703 1.2441352e-09 4.5298401e-09 8.67853e-10 -1.6652875e-09 -380.46703 0 Loop time of 1.14511 on 1 procs for 584 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 = -380.467005647 -380.467026471 -380.467026471 Force two-norm initial, final = 0.0944394 6.36653e-12 Force max component initial, final = 0.0600254 3.95613e-12 Final line search alpha, max atom move = 1 3.95613e-12 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0297 | 1.0297 | 1.0297 | 0.0 | 89.92 Neigh | 0.013041 | 0.013041 | 0.013041 | 0.0 | 1.14 Comm | 0.024916 | 0.024916 | 0.024916 | 0.0 | 2.18 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.06 Other | | 0.07659 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 38670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38670 -380.47503 -380.47503 -18.143707 69.366028 -52.013066 -71.784084 -380.47503 0 38700 -380.47505 -380.47505 -15.301328 -9.4178739 -23.211501 -13.274611 -380.47505 0 38800 -380.47506 -380.47506 -0.35192372 0.87694827 -0.9450715 -0.98764793 -380.47506 0 38900 -380.47506 -380.47506 -0.06619396 -0.12379094 -0.012849852 -0.061941094 -380.47506 0 39000 -380.47506 -380.47506 -0.014020217 -0.027260718 -0.0071264915 -0.0076734411 -380.47506 0 39100 -380.47506 -380.47506 -2.0576646e-06 0.00013669024 -0.00012976427 -1.3098963e-05 -380.47506 0 39200 -380.47506 -380.47506 -2.3726196e-05 -2.379554e-05 -2.5193933e-05 -2.2189114e-05 -380.47506 0 39263 -380.47506 -380.47506 9.8567076e-07 1.1343819e-06 1.0356426e-06 7.8698778e-07 -380.47506 0 Loop time of 1.14365 on 1 procs for 593 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 = -380.475033041 -380.475056202 -380.475056202 Force two-norm initial, final = 0.0991655 1.51443e-09 Force max component initial, final = 0.0626955 9.90689e-10 Final line search alpha, max atom move = 1 9.90689e-10 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0288 | 1.0288 | 1.0288 | 0.0 | 89.96 Neigh | 0.010336 | 0.010336 | 0.010336 | 0.0 | 0.90 Comm | 0.025855 | 0.025855 | 0.025855 | 0.0 | 2.26 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.06 Other | | 0.07785 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 39263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39263 -380.4834 -380.4834 -21.195624 68.824806 -55.341688 -77.069991 -380.4834 0 39300 -380.48342 -380.48342 0.54750002 -0.60632303 1.4957714 0.75305169 -380.48342 0 39400 -380.48342 -380.48342 0.44859768 0.19553588 0.53333844 0.61691871 -380.48342 0 39500 -380.48342 -380.48342 -0.022486439 -0.037240807 -0.032944234 0.0027257251 -380.48342 0 39600 -380.48342 -380.48342 0.0054427939 0.0040984225 0.00067106863 0.01155889 -380.48342 0 39700 -380.48342 -380.48342 6.73101e-06 -2.2607684e-05 9.3327023e-06 3.3468011e-05 -380.48342 0 39800 -380.48342 -380.48342 -8.8779626e-08 -1.2485262e-07 -1.4054009e-07 -9.4616016e-10 -380.48342 0 39849 -380.48342 -380.48342 -1.2264543e-08 3.4888422e-09 6.7407526e-09 -4.7023222e-08 -380.48342 0 Loop time of 1.10615 on 1 procs for 586 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 = -380.483395481 -380.483421127 -380.483421127 Force two-norm initial, final = 0.103294 4.18929e-11 Force max component initial, final = 0.0673108 4.10697e-11 Final line search alpha, max atom move = 1 4.10697e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99846 | 0.99846 | 0.99846 | 0.0 | 90.26 Neigh | 0.0064869 | 0.0064869 | 0.0064869 | 0.0 | 0.59 Comm | 0.024362 | 0.024362 | 0.024362 | 0.0 | 2.20 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.06 Other | | 0.07599 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 39849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39849 -380.49206 -380.49206 -24.79085 66.625259 -58.691142 -82.306667 -380.49206 0 39900 -380.49208 -380.49208 0.70406036 1.6857778 0.3748065 0.051596812 -380.49208 0 40000 -380.49209 -380.49209 0.28942951 -0.29650421 -0.85872523 2.023518 -380.49209 0 40100 -380.49209 -380.49209 -0.039937954 -0.52630259 -0.70197585 1.1084646 -380.49209 0 40200 -380.49209 -380.49209 -0.0078076722 -0.014282202 -0.010026187 0.00088537168 -380.49209 0 40300 -380.49209 -380.49209 -0.0020077173 0.0024775362 -0.010013927 0.0015132385 -380.49209 0 40400 -380.49209 -380.49209 -0.0013509392 -0.00078555951 -0.0018109089 -0.0014563493 -380.49209 0 40500 -380.49209 -380.49209 -6.5308909e-06 -1.7058119e-05 9.3452359e-06 -1.187979e-05 -380.49209 0 40600 -380.49209 -380.49209 -1.3827304e-06 -1.1221578e-06 -1.5040124e-06 -1.522021e-06 -380.49209 0 40700 -380.49209 -380.49209 -1.3895596e-09 3.4523709e-09 -7.7425291e-09 1.2147945e-10 -380.49209 0 40703 -380.49209 -380.49209 2.4446769e-09 -3.3974785e-09 7.5445698e-09 3.1869394e-09 -380.49209 0 Loop time of 1.59444 on 1 procs for 854 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.492058183 -380.492086301 -380.492086301 Force two-norm initial, final = 0.106732 8.9795e-12 Force max component initial, final = 0.0718828 6.5891e-12 Final line search alpha, max atom move = 1 6.5891e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4364 | 1.4364 | 1.4364 | 0.0 | 90.09 Neigh | 0.012176 | 0.012176 | 0.012176 | 0.0 | 0.76 Comm | 0.035126 | 0.035126 | 0.035126 | 0.0 | 2.20 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00098944 | 0.00098944 | 0.00098944 | 0.0 | 0.06 Other | | 0.1095 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35942 ave 35942 max 35942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35942 Ave neighs/atom = 309.845 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 : 40703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40703 -380.50099 -380.50099 -29.098722 62.490262 -62.18419 -87.602239 -380.50099 0 40800 -380.50102 -380.50102 -2.8001746 -1.8170806 -3.1494427 -3.4340006 -380.50102 0 40900 -380.50102 -380.50102 0.17472982 0.83011047 0.28334631 -0.58926731 -380.50102 0 41000 -380.50102 -380.50102 -0.27275466 0.31474928 0.10492409 -1.2379374 -380.50102 0 41100 -380.50102 -380.50102 -0.26421272 -0.30065288 -0.19018911 -0.30179617 -380.50102 0 41200 -380.50102 -380.50102 -0.0026548269 -0.015152367 0.0060229496 0.0011649363 -380.50102 0 41300 -380.50102 -380.50102 -1.6077199e-05 -2.39261e-05 1.0460842e-05 -3.4766337e-05 -380.50102 0 41344 -380.50102 -380.50102 -0.00026963589 -0.00020265617 -0.00037828973 -0.00022796176 -380.50102 0 Loop time of 1.22165 on 1 procs for 641 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 = -380.500989564 -380.501020238 -380.501020238 Force two-norm initial, final = 0.109619 4.24855e-07 Force max component initial, final = 0.0765059 3.30373e-07 Final line search alpha, max atom move = 1 3.30373e-07 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0992 | 1.0992 | 1.0992 | 0.0 | 89.98 Neigh | 0.010595 | 0.010595 | 0.010595 | 0.0 | 0.87 Comm | 0.02697 | 0.02697 | 0.02697 | 0.0 | 2.21 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.06 Other | | 0.08398 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 41344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41344 -380.51016 -380.51016 -34.181847 56.102424 -65.780476 -92.867489 -380.51016 0 41400 -380.5102 -380.5102 1.6343085 1.4072524 0.53716935 2.9585039 -380.5102 0 41500 -380.5102 -380.5102 0.076606755 -0.16286323 0.069478122 0.32320537 -380.5102 0 41600 -380.5102 -380.5102 0.011514922 0.061816296 0.025359293 -0.052630822 -380.5102 0 41700 -380.5102 -380.5102 -0.00012709241 0.0026998175 0.0020496849 -0.0051307796 -380.5102 0 41800 -380.5102 -380.5102 -9.8107463e-08 1.0295024e-06 4.1363114e-07 -1.7374559e-06 -380.5102 0 41900 -380.5102 -380.5102 5.8067717e-09 -2.907219e-09 8.47616e-09 1.1851374e-08 -380.5102 0 41911 -380.5102 -380.5102 -1.9508148e-09 -3.2952517e-09 1.2560789e-09 -3.8132715e-09 -380.5102 0 Loop time of 1.08465 on 1 procs for 567 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.510162905 -380.510196208 -380.510196208 Force two-norm initial, final = 0.111984 9.80016e-12 Force max component initial, final = 0.081102 3.33023e-12 Final line search alpha, max atom move = 1 3.33023e-12 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97435 | 0.97435 | 0.97435 | 0.0 | 89.83 Neigh | 0.010262 | 0.010262 | 0.010262 | 0.0 | 0.95 Comm | 0.023948 | 0.023948 | 0.023948 | 0.0 | 2.21 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.01 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.06 Other | | 0.07528 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 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 : 41911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41911 -380.51956 -380.51956 -40.225838 47.160437 -69.58468 -98.253271 -380.51956 0 42000 -380.51959 -380.51959 1.4708645 1.0209138 2.2743483 1.1173313 -380.51959 0 42100 -380.51959 -380.51959 0.14832379 0.52379181 -0.40151535 0.32269492 -380.51959 0 42200 -380.51959 -380.51959 -0.31545625 -0.4672096 -0.21709631 -0.26206284 -380.51959 0 42300 -380.51959 -380.51959 0.001339175 -0.0040419712 0.0020985575 0.0059609388 -380.51959 0 42400 -380.51959 -380.51959 0.0010803436 0.0014563482 0.00066473998 0.0011199427 -380.51959 0 42500 -380.51959 -380.51959 9.8091565e-07 1.5192006e-06 2.1152144e-06 -6.9166798e-07 -380.51959 0 42600 -380.51959 -380.51959 2.1338482e-06 -2.6985162e-07 3.5394626e-06 3.1319337e-06 -380.51959 0 42700 -380.51959 -380.51959 6.0185357e-09 6.789693e-09 1.1705544e-08 -4.3962995e-10 -380.51959 0 42797 -380.51959 -380.51959 5.5142709e-09 4.2399324e-09 7.3217631e-10 1.1570704e-08 -380.51959 0 Loop time of 1.70683 on 1 procs for 886 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 = -380.519557665 -380.519593775 -380.519593775 Force two-norm initial, final = 0.11421 1.10434e-11 Force max component initial, final = 0.0858029 1.01047e-11 Final line search alpha, max atom move = 1 1.01047e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.537 | 1.537 | 1.537 | 0.0 | 90.05 Neigh | 0.010336 | 0.010336 | 0.010336 | 0.0 | 0.61 Comm | 0.037319 | 0.037319 | 0.037319 | 0.0 | 2.19 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.001061 | 0.001061 | 0.001061 | 0.0 | 0.06 Other | | 0.1209 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 42797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42797 -380.52916 -380.52916 -46.954028 36.17972 -73.542197 -103.49961 -380.52916 0 42800 -380.52917 -380.52917 11.624874 -9.72923 30.076916 14.526935 -380.52917 0 42900 -380.5292 -380.5292 1.6961711 0.52510521 1.593842 2.9695662 -380.5292 0 43000 -380.5292 -380.5292 -0.059037827 0.21233574 -1.0738918 0.68444258 -380.5292 0 43100 -380.5292 -380.5292 0.036787855 0.021102628 0.022751952 0.066508985 -380.5292 0 43200 -380.5292 -380.5292 0.00068930618 -0.0045484819 -0.00052593329 0.0071423337 -380.5292 0 43300 -380.5292 -380.5292 3.4194582e-06 9.4822391e-07 1.5900991e-06 7.7200515e-06 -380.5292 0 43400 -380.5292 -380.5292 8.3480093e-08 5.7194088e-07 -6.4818252e-08 -2.5668235e-07 -380.5292 0 43500 -380.5292 -380.5292 1.5642573e-09 3.2552951e-09 2.6033228e-09 -1.165846e-09 -380.5292 0 43581 -380.5292 -380.5292 4.8161807e-09 2.0894625e-09 3.4941295e-09 8.8649501e-09 -380.5292 0 Loop time of 1.48876 on 1 procs for 784 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.529160424 -380.529199339 -380.529199339 Force two-norm initial, final = 0.116696 8.77726e-12 Force max component initial, final = 0.0903814 7.74143e-12 Final line search alpha, max atom move = 1 7.74143e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3395 | 1.3395 | 1.3395 | 0.0 | 89.97 Neigh | 0.012845 | 0.012845 | 0.012845 | 0.0 | 0.86 Comm | 0.033276 | 0.033276 | 0.033276 | 0.0 | 2.24 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 0.06 Other | | 0.102 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 43581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43581 -380.53896 -380.53896 -53.366225 25.29752 -77.397167 -107.99903 -380.53896 0 43600 -380.53899 -380.53899 -0.92984482 3.3759603 1.7199634 -7.8854582 -380.53899 0 43700 -380.539 -380.539 -0.033283193 -0.27887927 0.43560375 -0.25657406 -380.539 0 43800 -380.539 -380.539 0.040852637 0.010907189 0.15860976 -0.046959038 -380.539 0 43900 -380.539 -380.539 -0.047553329 -0.046319331 -0.035742579 -0.060598076 -380.539 0 44000 -380.539 -380.539 0.0051078002 0.0082484334 0.0015889897 0.0054859776 -380.539 0 44100 -380.539 -380.539 2.5974441e-06 1.0881025e-05 -3.6726315e-05 3.3637622e-05 -380.539 0 44200 -380.539 -380.539 -2.7335535e-08 3.2305159e-08 -2.2174014e-08 -9.213775e-08 -380.539 0 44300 -380.539 -380.539 1.4706446e-08 2.9324786e-08 2.6717544e-08 -1.1922992e-08 -380.539 0 44371 -380.539 -380.539 3.9763355e-09 5.2856622e-09 6.9849825e-09 -3.4163821e-10 -380.539 0 Loop time of 1.51419 on 1 procs for 790 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 = -380.538959126 -380.539000309 -380.539000309 Force two-norm initial, final = 0.119605 7.73193e-12 Force max component initial, final = 0.094307 6.09933e-12 Final line search alpha, max atom move = 1 6.09933e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3567 | 1.3567 | 1.3567 | 0.0 | 89.60 Neigh | 0.019023 | 0.019023 | 0.019023 | 0.0 | 1.26 Comm | 0.033808 | 0.033808 | 0.033808 | 0.0 | 2.23 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 0.06 Other | | 0.1035 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44371 -380.54894 -380.54894 -59.581456 14.431363 -81.255751 -111.91998 -380.54894 0 44400 -380.54898 -380.54898 -1.5073492 -0.32162321 -2.0210018 -2.1794226 -380.54898 0 44500 -380.54898 -380.54898 -0.47049091 -0.57909628 -0.87548766 0.043111198 -380.54898 0 44600 -380.54898 -380.54898 -0.15066908 -0.25902399 0.28115336 -0.47413659 -380.54898 0 44700 -380.54898 -380.54898 0.43961122 0.4210519 0.051218936 0.84656283 -380.54898 0 44800 -380.54898 -380.54898 -0.18279733 -0.18739619 -0.27471501 -0.08628078 -380.54898 0 44866 -380.54898 -380.54898 0.00087564396 0.009073427 0.011766958 -0.018213453 -380.54898 0 Loop time of 0.968258 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 = -380.548938544 -380.548981499 -380.548981499 Force two-norm initial, final = 0.122981 3.29933e-05 Force max component initial, final = 0.0977268 1.59037e-05 Final line search alpha, max atom move = 1 1.59037e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86452 | 0.86452 | 0.86452 | 0.0 | 89.29 Neigh | 0.01395 | 0.01395 | 0.01395 | 0.0 | 1.44 Comm | 0.02297 | 0.02297 | 0.02297 | 0.0 | 2.37 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.06 Other | | 0.06608 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 44866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44866 -380.55908 -380.55908 -65.681179 3.3603985 -85.108212 -115.29572 -380.55908 0 44900 -380.55912 -380.55912 6.5426183 -6.7014791 14.810833 11.518501 -380.55912 0 45000 -380.55913 -380.55913 0.01063707 0.47795462 -0.34535659 -0.10068682 -380.55913 0 45100 -380.55913 -380.55913 -0.2102559 -0.26258025 0.04508766 -0.41327512 -380.55913 0 45200 -380.55913 -380.55913 0.12384365 0.22623221 0.073973878 0.071324852 -380.55913 0 45300 -380.55913 -380.55913 0.0021482364 0.0049335971 -0.0015500156 0.0030611276 -380.55913 0 45400 -380.55913 -380.55913 0.00029857144 0.0010644012 -0.00030648318 0.00013779629 -380.55913 0 45500 -380.55913 -380.55913 7.3201585e-05 6.4081614e-05 6.8365173e-05 8.715797e-05 -380.55913 0 45503 -380.55913 -380.55913 -4.0829903e-05 -4.4623294e-05 -2.9278481e-05 -4.8587934e-05 -380.55913 0 Loop time of 1.18753 on 1 procs for 637 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 = -380.559081981 -380.559126285 -380.559126285 Force two-norm initial, final = 0.126759 6.34483e-08 Force max component initial, final = 0.10067 4.24242e-08 Final line search alpha, max atom move = 1 4.24242e-08 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0625 | 1.0625 | 1.0625 | 0.0 | 89.47 Neigh | 0.016202 | 0.016202 | 0.016202 | 0.0 | 1.36 Comm | 0.026247 | 0.026247 | 0.026247 | 0.0 | 2.21 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.06 Other | | 0.08161 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 45503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45503 -380.56937 -380.56937 -70.890811 -6.3853717 -88.822564 -117.4645 -380.56937 0 45600 -380.56941 -380.56941 0.24564396 2.9133565 -1.7931034 -0.38332122 -380.56941 0 45700 -380.56941 -380.56941 -0.20483262 0.055457555 -0.54883697 -0.12111845 -380.56941 0 45800 -380.56941 -380.56941 0.0087884478 0.34632234 -0.1944695 -0.1254875 -380.56941 0 45900 -380.56941 -380.56941 -0.0015329953 0.00062651961 0.0016387336 -0.006864239 -380.56941 0 46000 -380.56941 -380.56941 7.321383e-05 7.0426327e-06 3.4171798e-06 0.00020918168 -380.56941 0 46100 -380.56941 -380.56941 2.2046011e-07 2.4870047e-07 1.7486588e-07 2.37814e-07 -380.56941 0 46110 -380.56941 -380.56941 7.7373789e-09 8.616171e-09 7.0450752e-09 7.5508906e-09 -380.56941 0 Loop time of 1.2106 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 = -380.569369648 -380.569414516 -380.569414516 Force two-norm initial, final = 0.1303 1.40915e-11 Force max component initial, final = 0.102559 7.52228e-12 Final line search alpha, max atom move = 1 7.52228e-12 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0888 | 1.0888 | 1.0888 | 0.0 | 89.94 Neigh | 0.008636 | 0.008636 | 0.008636 | 0.0 | 0.71 Comm | 0.02706 | 0.02706 | 0.02706 | 0.0 | 2.24 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.06 Other | | 0.08519 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46110 -380.57977 -380.57977 -74.320763 -13.282233 -92.085668 -117.59439 -380.57977 0 46200 -380.57981 -380.57981 0.81671412 0.57350946 0.68026588 1.196367 -380.57981 0 46300 -380.57982 -380.57982 -0.0015129399 -0.003958439 0.0069659096 -0.0075462904 -380.57982 0 46400 -380.57982 -380.57982 -0.0015678324 -0.0019639766 -0.0016548576 -0.0010846631 -380.57982 0 46500 -380.57982 -380.57982 2.9583266e-07 -3.7876458e-06 -2.4689619e-06 7.1441056e-06 -380.57982 0 46544 -380.57982 -380.57982 -1.6707682e-07 -8.1779603e-08 -1.8193787e-07 -2.3751298e-07 -380.57982 0 Loop time of 0.836182 on 1 procs for 434 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 = -380.579771302 -380.579815009 -380.579815009 Force two-norm initial, final = 0.13246 2.71951e-10 Force max component initial, final = 0.102667 2.0736e-10 Final line search alpha, max atom move = 1 2.0736e-10 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74942 | 0.74942 | 0.74942 | 0.0 | 89.62 Neigh | 0.0096397 | 0.0096397 | 0.0096397 | 0.0 | 1.15 Comm | 0.018672 | 0.018672 | 0.018672 | 0.0 | 2.23 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.06 Other | | 0.05783 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5922 ave 5922 max 5922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 46544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46544 -380.59024 -380.59024 -76.334578 -17.698264 -94.964362 -116.34111 -380.59024 0 46600 -380.59028 -380.59028 2.1849526 2.6283524 2.4284712 1.498034 -380.59028 0 46700 -380.59029 -380.59029 -0.13084228 -0.039775634 -0.39344836 0.040697163 -380.59029 0 46800 -380.59029 -380.59029 -0.0063060731 -0.012293649 -0.0077565218 0.0011319512 -380.59029 0 46900 -380.59029 -380.59029 -2.0621375e-06 -4.6506319e-05 -8.4933084e-05 0.00012525299 -380.59029 0 47000 -380.59029 -380.59029 -5.823447e-08 -5.095079e-08 -5.0280434e-08 -7.3472185e-08 -380.59029 0 47034 -380.59029 -380.59029 -1.1945998e-08 8.5219964e-09 -3.3996114e-09 -4.096038e-08 -380.59029 0 Loop time of 0.929196 on 1 procs for 490 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 = -380.59024432 -380.590285699 -380.590285699 Force two-norm initial, final = 0.133476 4.06201e-11 Force max component initial, final = 0.101567 3.57584e-11 Final line search alpha, max atom move = 1 3.57584e-11 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83721 | 0.83721 | 0.83721 | 0.0 | 90.10 Neigh | 0.0064111 | 0.0064111 | 0.0064111 | 0.0 | 0.69 Comm | 0.020911 | 0.020911 | 0.020911 | 0.0 | 2.25 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.06 Other | | 0.06398 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 47034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47034 -380.60074 -380.60074 -77.30722 -20.014186 -97.695878 -114.21159 -380.60074 0 47100 -380.60077 -380.60077 3.7555098 3.3119905 2.5992745 5.3552643 -380.60077 0 47200 -380.60078 -380.60078 0.072299264 -0.46859983 0.3523715 0.33312611 -380.60078 0 47300 -380.60078 -380.60078 0.18327605 0.1548621 0.20957625 0.18538981 -380.60078 0 47400 -380.60078 -380.60078 -0.0077280669 -0.023039111 -0.015546846 0.015401756 -380.60078 0 47500 -380.60078 -380.60078 -0.020840585 -0.018067448 -0.017984345 -0.026469962 -380.60078 0 47600 -380.60078 -380.60078 -0.00038007411 -0.0010947689 -0.0004347089 0.0003892555 -380.60078 0 47700 -380.60078 -380.60078 0.0016224062 0.0015124676 0.0021661943 0.0011885567 -380.60078 0 47800 -380.60078 -380.60078 7.7477463e-08 3.1681612e-06 -2.7988785e-06 -1.368503e-07 -380.60078 0 47900 -380.60078 -380.60078 -9.3036285e-08 -2.6404599e-08 -1.2900893e-07 -1.2369533e-07 -380.60078 0 47915 -380.60078 -380.60078 2.0427193e-09 6.7171258e-09 2.2035884e-09 -2.7925563e-09 -380.60078 0 Loop time of 1.64407 on 1 procs for 881 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.600737888 -380.600776242 -380.600776242 Force two-norm initial, final = 0.133726 1.2545e-11 Force max component initial, final = 0.0997026 5.86342e-12 Final line search alpha, max atom move = 1 5.86342e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4867 | 1.4867 | 1.4867 | 0.0 | 90.43 Neigh | 0.007756 | 0.007756 | 0.007756 | 0.0 | 0.47 Comm | 0.03593 | 0.03593 | 0.03593 | 0.0 | 2.19 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0010562 | 0.0010562 | 0.0010562 | 0.0 | 0.06 Other | | 0.1125 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47915 -380.61119 -380.61119 -77.231794 -20.50026 -100.20572 -110.9894 -380.61119 0 48000 -380.61123 -380.61123 2.1587071 4.2945234 -3.2969306 5.4785284 -380.61123 0 48100 -380.61123 -380.61123 -0.25303892 -0.36040492 -0.36312835 -0.035583471 -380.61123 0 48200 -380.61123 -380.61123 -0.0022447678 0.0019104722 0.0090006288 -0.017645404 -380.61123 0 48300 -380.61123 -380.61123 0.00076824599 -0.0005237358 0.010258419 -0.0074299447 -380.61123 0 48400 -380.61123 -380.61123 3.3268642e-06 9.6711152e-07 4.6742359e-06 4.3392452e-06 -380.61123 0 48500 -380.61123 -380.61123 -2.8512873e-09 -7.5794333e-10 -2.793045e-09 -5.0028736e-09 -380.61123 0 48501 -380.61123 -380.61123 1.8197162e-09 -1.2760505e-09 2.166593e-09 4.5686061e-09 -380.61123 0 Loop time of 1.03661 on 1 procs for 586 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.611194238 -380.611229383 -380.611229383 Force two-norm initial, final = 0.133002 6.46155e-12 Force max component initial, final = 0.0968846 3.98795e-12 Final line search alpha, max atom move = 1 3.98795e-12 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94053 | 0.94053 | 0.94053 | 0.0 | 90.73 Neigh | 0.0031979 | 0.0031979 | 0.0031979 | 0.0 | 0.31 Comm | 0.022513 | 0.022513 | 0.022513 | 0.0 | 2.17 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.06 Other | | 0.06959 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 48501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48501 -380.62155 -380.62155 -76.109957 -19.445673 -102.21793 -106.66627 -380.62155 0 48600 -380.62158 -380.62158 4.5294379 -0.33790981 5.7600011 8.1662224 -380.62158 0 48700 -380.62158 -380.62158 0.28851169 0.42830403 0.38030727 0.056923777 -380.62158 0 48800 -380.62158 -380.62158 -0.13020046 -0.14626656 -0.067219645 -0.17711516 -380.62158 0 48900 -380.62158 -380.62158 0.0017610755 0.00094100389 0.0019212313 0.0024209914 -380.62158 0 49000 -380.62158 -380.62158 0.00019078994 0.00011513565 0.00026472912 0.00019250506 -380.62158 0 49100 -380.62158 -380.62158 1.1925819e-05 1.7373412e-05 6.4596384e-06 1.1944406e-05 -380.62158 0 49200 -380.62158 -380.62158 1.2048718e-08 -2.8798159e-07 2.5117203e-07 7.2955717e-08 -380.62158 0 49300 -380.62158 -380.62158 -1.0658279e-08 -6.6124084e-09 -1.0531483e-08 -1.4830945e-08 -380.62158 0 49308 -380.62158 -380.62158 5.6737965e-09 -4.9651478e-09 9.0105583e-09 1.2975979e-08 -380.62158 0 Loop time of 1.36609 on 1 procs for 807 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.621551035 -380.621582415 -380.621582415 Force two-norm initial, final = 0.131186 1.52586e-11 Force max component initial, final = 0.093106 1.13262e-11 Final line search alpha, max atom move = 1 1.13262e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2419 | 1.2419 | 1.2419 | 0.0 | 90.91 Neigh | 0.0039022 | 0.0039022 | 0.0039022 | 0.0 | 0.29 Comm | 0.029505 | 0.029505 | 0.029505 | 0.0 | 2.16 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.06 Other | | 0.08971 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 49308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49308 -380.63174 -380.63174 -74.338773 -17.085454 -104.02553 -101.90533 -380.63174 0 49400 -380.63177 -380.63177 -1.7768606 -3.5177766 -0.65901873 -1.1537867 -380.63177 0 49500 -380.63177 -380.63177 -0.12116538 0.3982125 -0.0054768826 -0.75623177 -380.63177 0 49600 -380.63177 -380.63177 0.00065534987 0.0011883092 0.00048729163 0.00029044879 -380.63177 0 49700 -380.63177 -380.63177 8.3883856e-06 1.7387712e-05 2.7184639e-05 -1.9407194e-05 -380.63177 0 49800 -380.63177 -380.63177 8.5549243e-08 4.2616513e-08 1.5199954e-07 6.2031676e-08 -380.63177 0 49829 -380.63177 -380.63177 -1.2641594e-09 -3.9186824e-10 -1.4331442e-09 -1.9674659e-09 -380.63177 0 Loop time of 0.914502 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 = -380.631743017 -380.631770555 -380.631770555 Force two-norm initial, final = 0.128963 6.27172e-12 Force max component initial, final = 0.0907964 1.71722e-12 Final line search alpha, max atom move = 1 1.71722e-12 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82343 | 0.82343 | 0.82343 | 0.0 | 90.04 Neigh | 0.01035 | 0.01035 | 0.01035 | 0.0 | 1.13 Comm | 0.020025 | 0.020025 | 0.020025 | 0.0 | 2.19 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.01 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.06 Other | | 0.06001 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49829 -380.64171 -380.64171 -71.688191 -13.76883 -105.23489 -96.060856 -380.64171 0 49900 -380.64173 -380.64173 0.887363 -1.0559969 1.0745569 2.643529 -380.64173 0 50000 -380.64173 -380.64173 0.085561719 0.2717807 0.11624878 -0.13134432 -380.64173 0 50100 -380.64173 -380.64173 0.069517554 -0.016297767 0.14311716 0.081733266 -380.64173 0 50200 -380.64173 -380.64173 0.0087051677 0.052292415 0.020809355 -0.046986267 -380.64173 0 50300 -380.64173 -380.64173 5.8827697e-05 -0.00011309336 -0.0004579751 0.00074755155 -380.64173 0 50358 -380.64173 -380.64173 4.852502e-06 8.9246969e-06 1.3403475e-05 -7.7706661e-06 -380.64173 0 Loop time of 0.961633 on 1 procs for 529 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.641705655 -380.641729344 -380.641729344 Force two-norm initial, final = 0.125784 2.02559e-08 Force max component initial, final = 0.0918475 1.16983e-08 Final line search alpha, max atom move = 1 1.16983e-08 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87065 | 0.87065 | 0.87065 | 0.0 | 90.54 Neigh | 0.0040371 | 0.0040371 | 0.0040371 | 0.0 | 0.42 Comm | 0.020939 | 0.020939 | 0.020939 | 0.0 | 2.18 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.06 Other | | 0.06528 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 50358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50358 -380.65138 -380.65138 -68.918786 -9.6863539 -106.36075 -90.709252 -380.65138 0 50400 -380.6514 -380.6514 2.4819662 2.6200819 3.5875083 1.2383083 -380.6514 0 50500 -380.6514 -380.6514 0.26274259 1.3168033 0.32745441 -0.85602998 -380.6514 0 50600 -380.6514 -380.6514 -0.04939101 -0.02946776 -0.64060758 0.5219023 -380.6514 0 50700 -380.6514 -380.6514 -0.096703022 -0.051883453 -0.20871922 -0.029506394 -380.6514 0 50800 -380.6514 -380.6514 -0.0012379178 -0.0059733406 -0.0038369119 0.006096499 -380.6514 0 50900 -380.6514 -380.6514 -1.6921248e-05 -3.9270488e-05 1.0785578e-05 -2.2278834e-05 -380.6514 0 50970 -380.6514 -380.6514 -2.2786091e-07 -6.6383748e-07 2.8738912e-07 -3.0713437e-07 -380.6514 0 Loop time of 1.08956 on 1 procs for 612 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.651375449 -380.651396171 -380.651396171 Force two-norm initial, final = 0.123022 6.90243e-10 Force max component initial, final = 0.0928258 5.79322e-10 Final line search alpha, max atom move = 1 5.79322e-10 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98671 | 0.98671 | 0.98671 | 0.0 | 90.56 Neigh | 0.0056717 | 0.0056717 | 0.0056717 | 0.0 | 0.52 Comm | 0.023754 | 0.023754 | 0.023754 | 0.0 | 2.18 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.06 Other | | 0.07259 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 50970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50970 -380.66069 -380.66069 -65.786854 -5.0459204 -107.15861 -85.156037 -380.66069 0 51000 -380.66071 -380.66071 -4.11927 -5.2850457 -10.034247 2.9614834 -380.66071 0 51100 -380.66071 -380.66071 -0.5177626 -0.89735744 -0.20930079 -0.44662958 -380.66071 0 51200 -380.66071 -380.66071 -0.22949472 -0.10926411 -0.38382427 -0.19539579 -380.66071 0 51300 -380.66071 -380.66071 -0.026800812 -0.0068654824 -0.038995308 -0.034541645 -380.66071 0 51400 -380.66071 -380.66071 4.0525062e-07 -0.00069994577 0.00097342887 -0.00027226735 -380.66071 0 51500 -380.66071 -380.66071 8.1973589e-08 3.7032601e-07 -1.0952556e-06 9.7085038e-07 -380.66071 0 51558 -380.66071 -380.66071 1.0907117e-08 5.9531668e-08 2.1974771e-08 -4.8785088e-08 -380.66071 0 Loop time of 0.987892 on 1 procs for 588 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.660693418 -380.660711272 -380.660711272 Force two-norm initial, final = 0.120155 7.24154e-11 Force max component initial, final = 0.093518 5.19501e-11 Final line search alpha, max atom move = 1 5.19501e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89828 | 0.89828 | 0.89828 | 0.0 | 90.93 Neigh | 0.0026097 | 0.0026097 | 0.0026097 | 0.0 | 0.26 Comm | 0.022175 | 0.022175 | 0.022175 | 0.0 | 2.24 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.06 Other | | 0.06411 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51558 -380.6696 -380.6696 -62.256677 0.13696957 -107.51995 -79.387049 -380.6696 0 51600 -380.66962 -380.66962 0.7936628 5.6631563 2.6948494 -5.9770173 -380.66962 0 51700 -380.66962 -380.66962 -0.025785566 -0.0099926962 -0.025149642 -0.04221436 -380.66962 0 51800 -380.66962 -380.66962 0.0086270361 0.0016026066 0.030339268 -0.0060607668 -380.66962 0 51900 -380.66962 -380.66962 -0.00016948462 -0.00095915059 0.00096536142 -0.00051466469 -380.66962 0 52000 -380.66962 -380.66962 1.300423e-09 7.5985294e-08 1.2321416e-07 -1.9529818e-07 -380.66962 0 52100 -380.66962 -380.66962 -1.6391157e-08 -8.5452357e-09 -3.2229194e-08 -8.3990396e-09 -380.66962 0 52132 -380.66962 -380.66962 -1.125522e-09 -1.7678042e-09 -2.0248185e-09 4.1605657e-10 -380.66962 0 Loop time of 2.00362 on 1 procs for 574 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 = -380.669603282 -380.669618705 -380.669618705 Force two-norm initial, final = 0.117159 7.41311e-12 Force max component initial, final = 0.0938294 1.8548e-12 Final line search alpha, max atom move = 1 1.8548e-12 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8013 | 1.8013 | 1.8013 | 0.0 | 89.90 Neigh | 0.0015302 | 0.0015302 | 0.0015302 | 0.0 | 0.08 Comm | 0.03599 | 0.03599 | 0.03599 | 0.0 | 1.80 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.04 Other | | 0.1639 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52132 -380.67805 -380.67805 -58.504127 5.682352 -107.61906 -73.575677 -380.67805 0 52200 -380.67807 -380.67807 -3.4655719 -4.3411706 -5.6816037 -0.37394131 -380.67807 0 52300 -380.67807 -380.67807 -0.11825126 -1.3608629 0.22207095 0.78403819 -380.67807 0 52400 -380.67807 -380.67807 -0.88492456 -0.94159245 -1.0405521 -0.67262917 -380.67807 0 52500 -380.67807 -380.67807 0.068184023 0.8979657 0.1450946 -0.83850823 -380.67807 0 52600 -380.67807 -380.67807 -0.0017055475 -0.0048254539 -0.0016655962 0.0013744077 -380.67807 0 52611 -380.67807 -380.67807 0.00093001937 0.0016719322 -0.00027293445 0.0013910604 -380.67807 0 Loop time of 1.85445 on 1 procs for 479 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 = -380.67805292 -380.678066445 -380.678066445 Force two-norm initial, final = 0.114309 2.07616e-06 Force max component initial, final = 0.0939122 1.45889e-06 Final line search alpha, max atom move = 1 1.45889e-06 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6263 | 1.6263 | 1.6263 | 0.0 | 87.70 Neigh | 0.018213 | 0.018213 | 0.018213 | 0.0 | 0.98 Comm | 0.020241 | 0.020241 | 0.020241 | 0.0 | 1.09 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.03 Other | | 0.1889 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 52611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52611 -380.686 -380.686 -54.369923 11.626903 -107.27784 -67.458833 -380.686 0 52700 -380.68601 -380.68601 0.014639604 0.036705816 -0.14848874 0.15570174 -380.68601 0 52800 -380.68601 -380.68601 0.11094882 0.096964455 0.1354906 0.1003914 -380.68601 0 52900 -380.68601 -380.68601 -6.3540957e-05 -0.0011287947 0.0016867463 -0.00074857449 -380.68601 0 53000 -380.68601 -380.68601 -0.0002414109 -0.00021841833 -0.00027647292 -0.00022934144 -380.68601 0 53100 -380.68601 -380.68601 -9.9519887e-08 -4.0726264e-08 -4.2006623e-08 -2.1582677e-07 -380.68601 0 53152 -380.68601 -380.68601 9.4519747e-09 8.6940585e-09 7.8748335e-09 1.1787032e-08 -380.68601 0 Loop time of 1.66578 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 = -380.685995062 -380.686006675 -380.686006675 Force two-norm initial, final = 0.111403 1.8691e-11 Force max component initial, final = 0.093611 1.02852e-11 Final line search alpha, max atom move = 1 1.02852e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5337 | 1.5337 | 1.5337 | 0.0 | 92.07 Neigh | 0.002723 | 0.002723 | 0.002723 | 0.0 | 0.16 Comm | 0.040249 | 0.040249 | 0.040249 | 0.0 | 2.42 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.04 Other | | 0.08829 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53152 -380.69339 -380.69339 -50.318499 17.774982 -106.82815 -61.902323 -380.69339 0 53200 -380.6934 -380.6934 -3.0179505 -1.5510042 -2.9523619 -4.5504856 -380.6934 0 53300 -380.6934 -380.6934 0.37735198 0.76391009 -0.92226022 1.2904061 -380.6934 0 53400 -380.6934 -380.6934 0.19593582 -0.1837417 -0.48858796 1.2601371 -380.6934 0 53500 -380.6934 -380.6934 -0.035457036 -0.08195871 0.15206095 -0.17647335 -380.6934 0 53600 -380.6934 -380.6934 -0.00084049995 -0.0041831842 0.0044568493 -0.002795165 -380.6934 0 53638 -380.6934 -380.6934 -0.0037056227 -0.0036871975 -0.00088315242 -0.0065465181 -380.6934 0 Loop time of 1.6216 on 1 procs for 486 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 = -380.693385687 -380.693395986 -380.693395986 Force two-norm initial, final = 0.109143 6.6159e-06 Force max component initial, final = 0.0932154 5.71221e-06 Final line search alpha, max atom move = 1 5.71221e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4666 | 1.4666 | 1.4666 | 0.0 | 90.44 Neigh | 0.0030081 | 0.0030081 | 0.0030081 | 0.0 | 0.19 Comm | 0.020345 | 0.020345 | 0.020345 | 0.0 | 1.25 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.04 Other | | 0.131 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53638 -380.70019 -380.70019 -46.02631 24.174437 -106.06637 -56.186999 -380.70019 0 53700 -380.7002 -380.7002 -0.011317665 -0.90966623 1.7842021 -0.90848887 -380.7002 0 53800 -380.7002 -380.7002 0.019653378 -0.032870896 -0.015518976 0.10735001 -380.7002 0 53900 -380.7002 -380.7002 1.6410953e-05 -8.4110987e-06 -2.4004286e-05 8.1648242e-05 -380.7002 0 54000 -380.7002 -380.7002 1.6269173e-08 -4.1740434e-08 -7.1437834e-09 9.7691737e-08 -380.7002 0 54100 -380.7002 -380.7002 -2.791614e-09 5.6162432e-09 -1.0419117e-08 -3.571968e-09 -380.7002 0 54131 -380.7002 -380.7002 -5.6065412e-09 -6.8012488e-09 -5.4224283e-09 -4.5959463e-09 -380.7002 0 Loop time of 1.89462 on 1 procs for 493 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 = -380.700186014 -380.700195201 -380.700195201 Force two-norm initial, final = 0.107076 1.00234e-11 Force max component initial, final = 0.0925478 5.93399e-12 Final line search alpha, max atom move = 1 5.93399e-12 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6683 | 1.6683 | 1.6683 | 0.0 | 88.06 Neigh | 0.002666 | 0.002666 | 0.002666 | 0.0 | 0.14 Comm | 0.049155 | 0.049155 | 0.049155 | 0.0 | 2.59 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.03 Other | | 0.1737 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54131 -380.70636 -380.70636 -41.545213 30.730743 -104.9557 -50.410684 -380.70636 0 54200 -380.70637 -380.70637 0.87709767 2.0595894 0.917841 -0.34613744 -380.70637 0 54300 -380.70637 -380.70637 -0.0026538949 -0.65843204 0.62205577 0.028414584 -380.70637 0 54400 -380.70637 -380.70637 -0.001914832 -0.0077019525 -0.0070828076 0.0090402641 -380.70637 0 54500 -380.70637 -380.70637 -3.2053318e-06 -3.4602588e-06 -2.7418765e-06 -3.41386e-06 -380.70637 0 54600 -380.70637 -380.70637 3.7945019e-07 3.550305e-07 3.782867e-07 4.0503338e-07 -380.70637 0 54694 -380.70637 -380.70637 -6.7136934e-10 -1.4186288e-09 -5.3680316e-10 -5.8676032e-11 -380.70637 0 Loop time of 1.88111 on 1 procs for 563 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.706361196 -380.706369353 -380.706369353 Force two-norm initial, final = 0.105265 2.08527e-12 Force max component initial, final = 0.091576 1.2377e-12 Final line search alpha, max atom move = 1 1.2377e-12 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7448 | 1.7448 | 1.7448 | 0.0 | 92.75 Neigh | 0.001601 | 0.001601 | 0.001601 | 0.0 | 0.09 Comm | 0.048342 | 0.048342 | 0.048342 | 0.0 | 2.57 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.04 Other | | 0.08555 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54694 -380.71188 -380.71188 -36.860171 37.6258 -103.68867 -44.517643 -380.71188 0 54700 -380.71188 -380.71188 5.710032 19.253703 -27.794602 25.670995 -380.71188 0 54800 -380.71189 -380.71189 -0.10012989 -0.18674378 -0.075751111 -0.037894774 -380.71189 0 54889 -380.71189 -380.71189 0.0027437868 0.012453213 -0.0018383309 -0.0023835214 -380.71189 0 Loop time of 0.468644 on 1 procs for 195 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 = -380.711879798 -380.711887218 -380.711887218 Force two-norm initial, final = 0.103938 1.5487e-05 Force max component initial, final = 0.0904682 1.08646e-05 Final line search alpha, max atom move = 1 1.08646e-05 Iterations, force evaluations = 195 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41943 | 0.41943 | 0.41943 | 0.0 | 89.50 Neigh | 0.01694 | 0.01694 | 0.01694 | 0.0 | 3.61 Comm | 0.007776 | 0.007776 | 0.007776 | 0.0 | 1.66 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.05 Other | | 0.02421 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54889 -380.71671 -380.71671 -32.043869 44.587626 -102.14897 -38.570258 -380.71671 0 54900 -380.71672 -380.71672 -1.4767958 -7.9075796 3.1298872 0.34730511 -380.71672 0 55000 -380.71672 -380.71672 -0.076684094 0.11549359 -0.32829693 -0.017248946 -380.71672 0 55100 -380.71672 -380.71672 -0.031454147 0.0061654318 -0.19023499 0.08970712 -380.71672 0 55200 -380.71672 -380.71672 -0.053167137 -0.018927085 -0.23286134 0.092287012 -380.71672 0 55300 -380.71672 -380.71672 0.0029706181 0.0068937686 0.0014394302 0.00057865553 -380.71672 0 55400 -380.71672 -380.71672 8.4245423e-05 -0.00010131069 0.00012176863 0.00023227833 -380.71672 0 55500 -380.71672 -380.71672 -4.4401184e-06 -2.9190316e-06 -6.0287635e-06 -4.3725602e-06 -380.71672 0 55600 -380.71672 -380.71672 -2.1846602e-08 -1.8151293e-08 -2.3146675e-08 -2.4241837e-08 -380.71672 0 55651 -380.71672 -380.71672 1.1311883e-08 1.5813374e-08 1.9958165e-08 -1.8358898e-09 -380.71672 0 Loop time of 2.56062 on 1 procs for 762 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 = -380.71671455 -380.716721375 -380.716721375 Force two-norm initial, final = 0.103021 2.4226e-11 Force max component initial, final = 0.0891227 1.74138e-11 Final line search alpha, max atom move = 1 1.74138e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2862 | 2.2862 | 2.2862 | 0.0 | 89.28 Neigh | 0.001291 | 0.001291 | 0.001291 | 0.0 | 0.05 Comm | 0.056834 | 0.056834 | 0.056834 | 0.0 | 2.22 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00099587 | 0.00099587 | 0.00099587 | 0.0 | 0.04 Other | | 0.2151 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55651 -380.72084 -380.72084 -27.14265 51.413754 -100.2639 -32.5778 -380.72084 0 55700 -380.72085 -380.72085 0.27997234 0.45148996 0.7838379 -0.39541084 -380.72085 0 55800 -380.72085 -380.72085 0.020890626 -0.034962012 -0.25701606 0.35464996 -380.72085 0 55823 -380.72085 -380.72085 0.035457922 0.042810913 0.04198382 0.021579035 -380.72085 0 Loop time of 0.411608 on 1 procs for 172 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 = -380.720841381 -380.720847631 -380.720847631 Force two-norm initial, final = 0.102423 7.41824e-05 Force max component initial, final = 0.0874762 3.73482e-05 Final line search alpha, max atom move = 1 3.73482e-05 Iterations, force evaluations = 172 344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36964 | 0.36964 | 0.36964 | 0.0 | 89.80 Neigh | 0.0012729 | 0.0012729 | 0.0012729 | 0.0 | 0.31 Comm | 0.0069175 | 0.0069175 | 0.0069175 | 0.0 | 1.68 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.01 Modify | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.05 Other | | 0.03354 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55823 -380.72424 -380.72424 -22.119119 58.459133 -98.260854 -26.555636 -380.72424 0 55900 -380.72424 -380.72424 -0.72222159 -0.76726013 -0.49494636 -0.90445828 -380.72424 0 56000 -380.72424 -380.72424 -0.017855801 -0.00031087181 -0.012914977 -0.040341553 -380.72424 0 56100 -380.72424 -380.72424 0.00046403175 0.0012393952 0.0012872379 -0.0011345378 -380.72424 0 56200 -380.72424 -380.72424 -1.8043138e-05 -2.9360875e-05 -8.5491666e-06 -1.6219372e-05 -380.72424 0 56300 -380.72424 -380.72424 -1.5505421e-07 -1.2621149e-07 -1.9424324e-07 -1.4470791e-07 -380.72424 0 56369 -380.72424 -380.72424 1.169748e-08 1.2126725e-08 1.1678984e-08 1.1286731e-08 -380.72424 0 Loop time of 1.87191 on 1 procs for 546 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 = -380.724238758 -380.724244726 -380.724244726 Force two-norm initial, final = 0.102475 1.9361e-11 Force max component initial, final = 0.0857272 1.05792e-11 Final line search alpha, max atom move = 1 1.05792e-11 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.707 | 1.707 | 1.707 | 0.0 | 91.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057425 | 0.057425 | 0.057425 | 0.0 | 3.07 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.04 Other | | 0.1067 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56369 -380.72689 -380.72689 -17.336358 65.142333 -96.226295 -20.925112 -380.72689 0 56400 -380.72689 -380.72689 2.8248835 3.1804801 4.767787 0.52638326 -380.72689 0 56500 -380.72689 -380.72689 -0.11736273 -0.67454886 -0.1956837 0.51814436 -380.72689 0 56600 -380.72689 -380.72689 0.13715464 0.14326931 0.070464201 0.19773039 -380.72689 0 56633 -380.72689 -380.72689 -0.0023109268 0.014586885 0.029906456 -0.051426122 -380.72689 0 Loop time of 0.778789 on 1 procs for 264 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 = -380.726888619 -380.726894378 -380.726894378 Force two-norm initial, final = 0.103062 5.75223e-05 Force max component initial, final = 0.083951 4.48656e-05 Final line search alpha, max atom move = 1 4.48656e-05 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71885 | 0.71885 | 0.71885 | 0.0 | 92.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01106 | 0.01106 | 0.01106 | 0.0 | 1.42 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.04 Other | | 0.04844 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56633 -380.72878 -380.72878 -12.021708 72.112862 -93.779304 -14.398682 -380.72878 0 56700 -380.72878 -380.72878 0.32792957 0.025482418 0.55258279 0.40572351 -380.72878 0 56800 -380.72878 -380.72878 -0.035653171 0.042108814 -0.1218184 -0.027249928 -380.72878 0 56900 -380.72878 -380.72878 -0.0047562352 -0.038000698 -0.01725061 0.040982603 -380.72878 0 57000 -380.72878 -380.72878 0.019512359 0.015342787 0.020187743 0.023006546 -380.72878 0 57100 -380.72878 -380.72878 1.8582727e-06 1.6460826e-06 1.9867057e-06 1.9420296e-06 -380.72878 0 57200 -380.72878 -380.72878 1.4241431e-08 1.1209626e-08 8.6860577e-09 2.282861e-08 -380.72878 0 57216 -380.72878 -380.72878 3.5431299e-09 2.4144274e-09 9.7535121e-10 7.239611e-09 -380.72878 0 Loop time of 1.22613 on 1 procs for 583 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 = -380.728775131 -380.728780756 -380.728780756 Force two-norm initial, final = 0.104004 1.17414e-11 Force max component initial, final = 0.0818153 6.31598e-12 Final line search alpha, max atom move = 1 6.31598e-12 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1204 | 1.1204 | 1.1204 | 0.0 | 91.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025085 | 0.025085 | 0.025085 | 0.0 | 2.05 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.06 Other | | 0.07974 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57216 -380.72988 -380.72988 -7.3469066 78.48658 -91.561553 -8.9657475 -380.72988 0 57300 -380.72989 -380.72989 0.012273614 0.007040701 -0.060995962 0.090776104 -380.72989 0 57400 -380.72989 -380.72989 -0.0010202542 -3.6623733e-05 0.016687072 -0.019711211 -380.72989 0 57500 -380.72989 -380.72989 0.00071367022 0.08898335 -0.029849697 -0.056992642 -380.72989 0 57600 -380.72989 -380.72989 0.0010506264 0.0034774717 -0.01399487 0.013669277 -380.72989 0 57700 -380.72989 -380.72989 -0.0033171535 -0.0098871478 0.0099099848 -0.0099742976 -380.72989 0 57800 -380.72989 -380.72989 -0.000430841 0.00093699469 -0.0027977531 0.00056823537 -380.72989 0 57900 -380.72989 -380.72989 0.0024433362 0.0024674641 0.0018101134 0.0030524311 -380.72989 0 57992 -380.72989 -380.72989 -9.9031501e-08 9.3948631e-07 -1.4225573e-06 1.8597648e-07 -380.72989 0 Loop time of 2.6565 on 1 procs for 776 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -380.729884648 -380.729890301 -380.729890301 Force two-norm initial, final = 0.10553 7.04045e-09 Force max component initial, final = 0.0798799 1.75485e-09 Final line search alpha, max atom move = 0.5 8.77427e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4463 | 2.4463 | 2.4463 | 0.0 | 92.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033811 | 0.033811 | 0.033811 | 0.0 | 1.27 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.0010474 | 0.0010474 | 0.0010474 | 0.0 | 0.04 Other | | 0.1751 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57992 -380.73021 -380.73021 -2.2736396 84.834576 -88.967529 -2.6879656 -380.73021 0 58000 -380.73021 -380.73021 -1.570658 -1.5340104 2.1209606 -5.2989241 -380.73021 0 58100 -380.73021 -380.73021 -0.29709324 0.11246456 -0.34973487 -0.65400943 -380.73021 0 58200 -380.73021 -380.73021 -0.00060818687 0.0014301914 -0.0057068294 0.0024520774 -380.73021 0 58300 -380.73021 -380.73021 -7.5583697e-06 -0.00012343529 -2.1011136e-06 0.00010286129 -380.73021 0 58400 -380.73021 -380.73021 1.0130915e-07 1.4231139e-07 2.1960556e-07 -5.7989506e-08 -380.73021 0 58499 -380.73021 -380.73021 -7.352338e-09 -3.0173206e-09 -8.8797101e-09 -1.0159983e-08 -380.73021 0 Loop time of 1.99236 on 1 procs for 507 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 = -380.730205599 -380.730211337 -380.730211337 Force two-norm initial, final = 0.107296 1.38037e-11 Force max component initial, final = 0.0776164 8.8637e-12 Final line search alpha, max atom move = 1 8.8637e-12 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8396 | 1.8396 | 1.8396 | 0.0 | 92.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021802 | 0.021802 | 0.021802 | 0.0 | 1.09 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.04 Other | | 0.1301 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58499 -380.72985 -380.72985 2.5302376 -75.499337 80.47709 2.6129601 -380.72985 0 58500 -380.72985 -380.72985 -6.0787794 -4.9551975 -7.2284447 -6.0526961 -380.72985 0 58600 -380.72985 -380.72985 0.094552793 0.25075763 -0.18581467 0.21871541 -380.72985 0 58700 -380.72985 -380.72985 0.00021234467 0.015434091 0.023036936 -0.037833994 -380.72985 0 58800 -380.72985 -380.72985 -0.015472387 -0.018670217 -0.047764286 0.020017343 -380.72985 0 58900 -380.72985 -380.72985 -0.00028435925 -0.00032017651 -0.00028708749 -0.00024581374 -380.72985 0 59000 -380.72985 -380.72985 1.3561628e-07 -2.5466951e-07 -5.2184992e-08 7.1370335e-07 -380.72985 0 59076 -380.72985 -380.72985 -2.7315043e-09 1.4460433e-09 -4.9696418e-09 -4.6709143e-09 -380.72985 0 Loop time of 1.64714 on 1 procs for 577 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 = -380.729845894 -380.729850615 -380.729850615 Force two-norm initial, final = 0.0963182 6.28318e-12 Force max component initial, final = 0.0702092 4.33532e-12 Final line search alpha, max atom move = 1 4.33532e-12 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4651 | 1.4651 | 1.4651 | 0.0 | 88.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056626 | 0.056626 | 0.056626 | 0.0 | 3.44 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.05 Other | | 0.1246 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59076 -380.72876 -380.72876 7.5722482 -68.660402 83.178566 8.1985799 -380.72876 0 59100 -380.72876 -380.72876 -0.11019809 0.014359572 -0.41511083 0.070156982 -380.72876 0 59200 -380.72876 -380.72876 0.24088012 0.13530116 0.17812475 0.40921445 -380.72876 0 59300 -380.72876 -380.72876 -0.030672116 -0.0089600014 -0.090347268 0.0072909227 -380.72876 0 59400 -380.72876 -380.72876 -0.0055612291 -0.0020037699 -0.02057499 0.0058950725 -380.72876 0 59500 -380.72876 -380.72876 1.0945462e-05 7.1206636e-06 1.1293041e-05 1.4422682e-05 -380.72876 0 59600 -380.72876 -380.72876 -1.2015927e-09 -2.5873146e-09 -2.385459e-09 1.3679955e-09 -380.72876 0 59663 -380.72876 -380.72876 4.8396407e-09 5.0584846e-09 5.3598705e-09 4.1005671e-09 -380.72876 0 Loop time of 1.9719 on 1 procs for 587 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 = -380.728759378 -380.728763985 -380.728763985 Force two-norm initial, final = 0.0943942 8.78675e-12 Force max component initial, final = 0.0725661 4.67577e-12 Final line search alpha, max atom move = 1 4.67577e-12 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7613 | 1.7613 | 1.7613 | 0.0 | 89.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040693 | 0.040693 | 0.040693 | 0.0 | 2.06 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.01 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.04 Other | | 0.169 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59663 -380.72696 -380.72696 12.679901 -61.468027 85.74748 13.76025 -380.72696 0 59700 -380.72696 -380.72696 -0.64966191 -1.8078549 -1.2142113 1.0730805 -380.72696 0 59800 -380.72696 -380.72696 -0.0026078317 -0.0107411 0.0047858793 -0.0018682746 -380.72696 0 59900 -380.72696 -380.72696 -0.011283194 -0.018358416 -0.0064944394 -0.0089967257 -380.72696 0 60000 -380.72696 -380.72696 -0.0012897925 -0.0014610722 -0.00093487166 -0.0014734337 -380.72696 0 60100 -380.72696 -380.72696 6.9393124e-07 6.5952366e-07 6.315319e-07 7.9073815e-07 -380.72696 0 60200 -380.72696 -380.72696 2.5699483e-08 6.6042114e-08 3.1543873e-08 -2.0487538e-08 -380.72696 0 60238 -380.72696 -380.72696 -7.8741532e-09 -1.0685917e-08 -7.6183918e-09 -5.3181506e-09 -380.72696 0 Loop time of 1.75129 on 1 procs for 575 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 = -380.726956254 -380.726960851 -380.726960851 Force two-norm initial, final = 0.0928584 1.29761e-11 Force max component initial, final = 0.0748076 9.32316e-12 Final line search alpha, max atom move = 1 9.32316e-12 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.612 | 1.612 | 1.612 | 0.0 | 92.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036559 | 0.036559 | 0.036559 | 0.0 | 2.09 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.05 Other | | 0.1017 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5921 ave 5921 max 5921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60238 -380.72445 -380.72445 17.678069 -54.430278 88.335223 19.129263 -380.72445 0 60300 -380.72445 -380.72445 -0.12218981 -0.074078794 0.3154641 -0.60795473 -380.72445 0 60400 -380.72445 -380.72445 0.19146889 0.24599772 0.22900693 0.099402022 -380.72445 0 60500 -380.72445 -380.72445 0.016257502 -0.059134064 0.17088146 -0.062974895 -380.72445 0 60600 -380.72445 -380.72445 -0.0014757572 -0.049337545 0.058126465 -0.013216191 -380.72445 0 60700 -380.72445 -380.72445 -2.8719531e-05 -2.7097307e-06 5.6864753e-05 -0.00014031361 -380.72445 0 60800 -380.72445 -380.72445 1.8020284e-06 5.5797566e-07 1.0536312e-05 -5.6882021e-06 -380.72445 0 60877 -380.72445 -380.72445 -1.081615e-07 1.1871933e-07 -4.9613594e-07 5.2932113e-08 -380.72445 0 Loop time of 2.04749 on 1 procs for 639 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.724447257 -380.724451942 -380.724451942 Force two-norm initial, final = 0.0920943 4.48341e-10 Force max component initial, final = 0.0770658 4.32821e-10 Final line search alpha, max atom move = 1 4.32821e-10 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8471 | 1.8471 | 1.8471 | 0.0 | 90.21 Neigh | 0.0013199 | 0.0013199 | 0.0013199 | 0.0 | 0.06 Comm | 0.026643 | 0.026643 | 0.026643 | 0.0 | 1.30 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.04 Other | | 0.1714 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60877 -380.72124 -380.72124 22.733571 -47.009394 90.600006 24.610101 -380.72124 0 60900 -380.72125 -380.72125 -0.41216982 2.8119725 -4.4913501 0.44286819 -380.72125 0 61000 -380.72125 -380.72125 0.050748194 0.094151045 0.68224421 -0.62415067 -380.72125 0 61100 -380.72125 -380.72125 -0.028676252 -0.027705346 -0.027609408 -0.030714002 -380.72125 0 61200 -380.72125 -380.72125 0.0014479724 0.0004127433 0.0003049729 0.0036262011 -380.72125 0 61300 -380.72125 -380.72125 1.8189191e-06 1.8827869e-06 1.8230546e-06 1.7509157e-06 -380.72125 0 61389 -380.72125 -380.72125 -1.7439206e-09 2.3441478e-08 -1.2124196e-08 -1.6549043e-08 -380.72125 0 Loop time of 1.54411 on 1 procs for 512 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 = -380.721244652 -380.721249572 -380.721249572 Force two-norm initial, final = 0.0916676 2.85808e-11 Force max component initial, final = 0.0790426 2.04525e-11 Final line search alpha, max atom move = 1 2.04525e-11 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4172 | 1.4172 | 1.4172 | 0.0 | 91.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020686 | 0.020686 | 0.020686 | 0.0 | 1.34 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.04 Other | | 0.1054 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61389 -380.71736 -380.71736 27.352352 -39.91902 92.632962 29.343116 -380.71736 0 61400 -380.71737 -380.71737 -3.0354628 3.3668783 -14.364739 1.8914724 -380.71737 0 61500 -380.71737 -380.71737 0.46700032 0.61855942 0.4118292 0.37061234 -380.71737 0 61600 -380.71737 -380.71737 -0.069856594 -0.35406987 -0.22440024 0.36890032 -380.71737 0 61700 -380.71737 -380.71737 0.084836274 0.0044016917 0.2849255 -0.034818372 -380.71737 0 61800 -380.71737 -380.71737 -0.0059657256 -0.0028428074 -0.007106278 -0.0079480913 -380.71737 0 61829 -380.71737 -380.71737 -0.058643877 -0.073131665 -0.058858867 -0.043941099 -380.71737 0 Loop time of 1.63065 on 1 procs for 440 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 = -380.717362976 -380.717368102 -380.717368102 Force two-norm initial, final = 0.0917323 9.08269e-05 Force max component initial, final = 0.0808174 6.38076e-05 Final line search alpha, max atom move = 1 6.38076e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4825 | 1.4825 | 1.4825 | 0.0 | 90.91 Neigh | 0.001308 | 0.001308 | 0.001308 | 0.0 | 0.08 Comm | 0.017212 | 0.017212 | 0.017212 | 0.0 | 1.06 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.03 Other | | 0.129 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61829 -380.71282 -380.71282 32.167353 -32.795737 94.566635 34.731161 -380.71282 0 61900 -380.71282 -380.71282 0.66861236 -0.24581238 0.21868817 2.0329613 -380.71282 0 62000 -380.71282 -380.71282 -0.26615639 -0.50704988 -0.43229868 0.14087939 -380.71282 0 62100 -380.71282 -380.71282 -0.0085197919 -0.038847132 -0.010629562 0.023917318 -380.71282 0 62200 -380.71282 -380.71282 0.0078886642 0.025120935 0.058904967 -0.060359909 -380.71282 0 62300 -380.71282 -380.71282 3.587076e-06 -5.361743e-06 8.6363106e-06 7.4866606e-06 -380.71282 0 62400 -380.71282 -380.71282 2.6220056e-06 3.4147431e-06 1.9890443e-06 2.4622294e-06 -380.71282 0 62500 -380.71282 -380.71282 -6.1493506e-09 -2.2158443e-08 -2.2624167e-08 2.6334559e-08 -380.71282 0 62594 -380.71282 -380.71282 1.7366108e-09 8.378137e-09 3.8626046e-09 -7.0309092e-09 -380.71282 0 Loop time of 1.63839 on 1 procs for 765 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 = -380.712818461 -380.712824085 -380.712824085 Force two-norm initial, final = 0.0925461 1.06767e-11 Force max component initial, final = 0.082506 7.31008e-12 Final line search alpha, max atom move = 1 7.31008e-12 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4535 | 1.4535 | 1.4535 | 0.0 | 88.72 Neigh | 0.001281 | 0.001281 | 0.001281 | 0.0 | 0.08 Comm | 0.045502 | 0.045502 | 0.045502 | 0.0 | 2.78 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.05 Other | | 0.1371 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62594 -380.70763 -380.70763 37.163117 -25.67656 96.648831 40.51708 -380.70763 0 62600 -380.70763 -380.70763 -2.0175076 -0.44411985 11.070876 -16.679279 -380.70763 0 62700 -380.70764 -380.70764 0.42095588 0.5152105 0.24455536 0.50310177 -380.70764 0 62800 -380.70764 -380.70764 -0.4315642 -0.39936954 -0.26414831 -0.63117476 -380.70764 0 62900 -380.70764 -380.70764 0.027450629 0.046200953 0.037188788 -0.0010378532 -380.70764 0 62992 -380.70764 -380.70764 -0.00029188363 -0.00044527815 -4.3054103e-05 -0.00038731865 -380.70764 0 Loop time of 1.06987 on 1 procs for 398 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 = -380.707630223 -380.707636498 -380.707636498 Force two-norm initial, final = 0.0942877 6.35492e-07 Force max component initial, final = 0.0843244 3.88522e-07 Final line search alpha, max atom move = 1 3.88522e-07 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97429 | 0.97429 | 0.97429 | 0.0 | 91.07 Neigh | 0.019884 | 0.019884 | 0.019884 | 0.0 | 1.86 Comm | 0.015433 | 0.015433 | 0.015433 | 0.0 | 1.44 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.012888 | 0.012888 | 0.012888 | 0.0 | 1.20 Other | | 0.04729 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 62992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62992 -380.70182 -380.70182 41.570988 -18.949923 98.157754 45.505134 -380.70182 0 63000 -380.70183 -380.70183 -0.65461771 -1.5130847 -1.4926922 1.0419238 -380.70183 0 63100 -380.70183 -380.70183 1.7322135 1.5684097 1.8178346 1.810396 -380.70183 0 63200 -380.70183 -380.70183 -0.0073903486 -0.050569851 0.13455637 -0.10615757 -380.70183 0 63300 -380.70183 -380.70183 -7.1204036e-06 1.3408549e-05 1.9021318e-05 -5.3791077e-05 -380.70183 0 63347 -380.70183 -380.70183 -9.1810897e-07 -1.0854558e-06 -1.3667113e-06 -3.0215983e-07 -380.70183 0 Loop time of 0.806017 on 1 procs for 355 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 = -380.701820028 -380.701827104 -380.701827104 Force two-norm initial, final = 0.09602 5.24084e-08 Force max component initial, final = 0.085643 1.04874e-08 Final line search alpha, max atom move = 1 1.04874e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73579 | 0.73579 | 0.73579 | 0.0 | 91.29 Neigh | 0.002805 | 0.002805 | 0.002805 | 0.0 | 0.35 Comm | 0.01345 | 0.01345 | 0.01345 | 0.0 | 1.67 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.05 Other | | 0.05349 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 63347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63347 -380.69541 -380.69541 45.521256 -12.506852 99.187794 49.882825 -380.69541 0 63400 -380.69542 -380.69542 -0.9901151 -0.63179918 -1.4883311 -0.85021505 -380.69542 0 63500 -380.69542 -380.69542 -0.048261922 -0.04837226 0.20199528 -0.29840879 -380.69542 0 63597 -380.69542 -380.69542 -0.0083710491 -0.0087996005 0.0018439901 -0.018157537 -380.69542 0 Loop time of 0.92576 on 1 procs for 250 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 = -380.695413145 -380.695420868 -380.695420868 Force two-norm initial, final = 0.0977024 1.77621e-05 Force max component initial, final = 0.0865441 1.58433e-05 Final line search alpha, max atom move = 1 1.58433e-05 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85433 | 0.85433 | 0.85433 | 0.0 | 92.28 Neigh | 0.003329 | 0.003329 | 0.003329 | 0.0 | 0.36 Comm | 0.026694 | 0.026694 | 0.026694 | 0.0 | 2.88 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.04 Other | | 0.04103 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 63597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63597 -380.68844 -380.68844 49.909056 -6.148855 100.39938 55.476646 -380.68844 0 63600 -380.68844 -380.68844 5.6842177 5.7796663 5.5033316 5.7696553 -380.68844 0 63700 -380.68845 -380.68845 0.66022737 0.91480482 0.016824503 1.0490528 -380.68845 0 63800 -380.68845 -380.68845 0.13389382 0.19976059 -0.05380067 0.25572154 -380.68845 0 63900 -380.68845 -380.68845 0.1195342 0.011595318 0.19425252 0.15275476 -380.68845 0 64000 -380.68845 -380.68845 -0.032570881 0.031799731 -0.079047855 -0.050464518 -380.68845 0 64005 -380.68845 -380.68845 0.0011846762 -0.021817361 0.0091503146 0.016221075 -380.68845 0 Loop time of 1.05744 on 1 procs for 408 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 = -380.688437291 -380.688446171 -380.688446171 Force two-norm initial, final = 0.100504 2.98557e-05 Force max component initial, final = 0.0876039 1.9038e-05 Final line search alpha, max atom move = 1 1.9038e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95937 | 0.95937 | 0.95937 | 0.0 | 90.73 Neigh | 0.0052514 | 0.0052514 | 0.0052514 | 0.0 | 0.50 Comm | 0.016503 | 0.016503 | 0.016503 | 0.0 | 1.56 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.05 Other | | 0.07571 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 64005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64005 -380.68092 -380.68092 53.707636 -0.39870457 101.07976 60.441853 -380.68092 0 64100 -380.68093 -380.68093 3.8974433 3.6701305 4.9527898 3.0694095 -380.68093 0 64200 -380.68093 -380.68093 -0.0092246727 0.13570666 -0.15735698 -0.0060236979 -380.68093 0 64300 -380.68093 -380.68093 -0.014912445 -0.067234497 0.040000218 -0.017503057 -380.68093 0 64400 -380.68093 -380.68093 8.9929455e-06 -2.2139593e-05 -0.00095073361 0.00099985204 -380.68093 0 64500 -380.68093 -380.68093 4.1542745e-06 -3.8958252e-05 -4.8005675e-05 9.9426751e-05 -380.68093 0 64600 -380.68093 -380.68093 -9.3907092e-08 1.2178247e-06 9.4031625e-07 -2.4398622e-06 -380.68093 0 64700 -380.68093 -380.68093 -3.5639088e-08 -4.1568174e-08 -2.3017749e-08 -4.2331343e-08 -380.68093 0 64716 -380.68093 -380.68093 -1.4401419e-08 1.5805839e-08 -1.1235541e-10 -5.8897742e-08 -380.68093 0 Loop time of 1.61444 on 1 procs for 711 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 = -380.680924653 -380.680934853 -380.680934853 Force two-norm initial, final = 0.103096 5.49255e-11 Force max component initial, final = 0.0882005 5.13943e-11 Final line search alpha, max atom move = 1 5.13943e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4545 | 1.4545 | 1.4545 | 0.0 | 90.09 Neigh | 0.0092599 | 0.0092599 | 0.0092599 | 0.0 | 0.57 Comm | 0.02863 | 0.02863 | 0.02863 | 0.0 | 1.77 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.05 Other | | 0.121 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64716 -380.67291 -380.67291 57.17589 5.0576941 101.38429 65.085689 -380.67291 0 64800 -380.67292 -380.67292 0.1328116 1.1014119 -0.83614122 0.13316409 -380.67292 0 64900 -380.67292 -380.67292 0.067412563 0.58266446 -0.3149031 -0.065523676 -380.67292 0 65000 -380.67292 -380.67292 0.030290143 0.02274082 0.059895977 0.0082336328 -380.67292 0 65100 -380.67292 -380.67292 -0.0053115337 -0.0053813008 -0.0054812305 -0.0050720696 -380.67292 0 65200 -380.67292 -380.67292 5.365517e-07 5.3107104e-07 6.1850945e-07 4.6007461e-07 -380.67292 0 65284 -380.67292 -380.67292 -2.1879679e-08 -4.5885009e-08 1.4346081e-08 -3.4100109e-08 -380.67292 0 Loop time of 1.56213 on 1 procs for 568 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 = -380.672911118 -380.672922645 -380.672922645 Force two-norm initial, final = 0.105614 5.81788e-11 Force max component initial, final = 0.0884693 4.00424e-11 Final line search alpha, max atom move = 1 4.00424e-11 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4301 | 1.4301 | 1.4301 | 0.0 | 91.55 Neigh | 0.0063128 | 0.0063128 | 0.0063128 | 0.0 | 0.40 Comm | 0.022393 | 0.022393 | 0.022393 | 0.0 | 1.43 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.05 Other | | 0.1025 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 65284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65284 -380.66444 -380.66444 60.578422 10.042081 101.51982 70.173363 -380.66444 0 65300 -380.66445 -380.66445 -15.344634 -15.715984 -8.6324345 -21.685483 -380.66445 0 65400 -380.66445 -380.66445 -0.48039745 -0.28654875 -0.77990785 -0.37473576 -380.66445 0 65500 -380.66445 -380.66445 0.06119407 -0.0039056833 0.24971377 -0.062225881 -380.66445 0 65600 -380.66445 -380.66445 0.087493985 0.10668674 0.13675131 0.019043905 -380.66445 0 65700 -380.66445 -380.66445 0.0016600114 0.0030621382 0.0020941994 -0.00017630348 -380.66445 0 65800 -380.66445 -380.66445 -3.2759154e-05 -3.5452047e-05 -2.2064647e-05 -4.0760768e-05 -380.66445 0 65900 -380.66445 -380.66445 1.2233272e-08 2.2926704e-08 4.1150697e-07 -3.9773386e-07 -380.66445 0 66000 -380.66445 -380.66445 7.2471177e-09 1.1872665e-08 4.3942023e-09 5.4744859e-09 -380.66445 0 66046 -380.66445 -380.66445 -1.1304199e-09 -1.0023564e-09 -4.2838246e-10 -1.9605208e-09 -380.66445 0 Loop time of 1.81616 on 1 procs for 762 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 = -380.664435997 -380.664449389 -380.664449389 Force two-norm initial, final = 0.10852 4.27791e-12 Force max component initial, final = 0.0885909 1.71088e-12 Final line search alpha, max atom move = 1 1.71088e-12 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6828 | 1.6828 | 1.6828 | 0.0 | 92.66 Neigh | 0.0061889 | 0.0061889 | 0.0061889 | 0.0 | 0.34 Comm | 0.03037 | 0.03037 | 0.03037 | 0.0 | 1.67 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.05 Other | | 0.09569 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 66046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66046 -380.65554 -380.65554 63.683228 14.475647 101.33572 75.238316 -380.65554 0 66100 -380.65556 -380.65556 -0.071304694 -0.42999986 2.5121537 -2.2960679 -380.65556 0 66200 -380.65556 -380.65556 0.096934837 -0.065423591 0.10778502 0.24844308 -380.65556 0 66300 -380.65556 -380.65556 0.027972058 0.037429131 0.0086985321 0.037788511 -380.65556 0 66400 -380.65556 -380.65556 -0.00018705302 -0.00031561846 4.6748865e-05 -0.00029228947 -380.65556 0 66500 -380.65556 -380.65556 -0.0019059717 -0.0021003074 -0.0028836308 -0.00073397695 -380.65556 0 66600 -380.65556 -380.65556 -1.3389799e-06 -9.1974296e-07 -1.8749973e-06 -1.2221994e-06 -380.65556 0 66621 -380.65556 -380.65556 5.123878e-06 4.8591021e-06 3.2408052e-06 7.2717267e-06 -380.65556 0 Loop time of 1.28641 on 1 procs for 575 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 = -380.655543098 -380.655558582 -380.655558582 Force two-norm initial, final = 0.111425 8.14491e-09 Force max component initial, final = 0.0884338 6.34605e-09 Final line search alpha, max atom move = 1 6.34605e-09 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1579 | 1.1579 | 1.1579 | 0.0 | 90.01 Neigh | 0.00126 | 0.00126 | 0.00126 | 0.0 | 0.10 Comm | 0.034312 | 0.034312 | 0.034312 | 0.0 | 2.67 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.05 Other | | 0.09215 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66621 -380.64628 -380.64628 66.501647 18.34561 100.84203 80.317301 -380.64628 0 66700 -380.6463 -380.6463 0.2722103 -0.36461468 0.72113017 0.4601154 -380.6463 0 66800 -380.6463 -380.6463 0.78898864 0.99897988 0.012327951 1.3556581 -380.6463 0 66900 -380.6463 -380.6463 0.011313056 0.0091582632 0.016033612 0.0087472922 -380.6463 0 67000 -380.6463 -380.6463 0.00039298601 0.00039991439 0.00040586693 0.0003731767 -380.6463 0 67100 -380.6463 -380.6463 1.9468936e-07 2.1211772e-07 1.3656735e-07 2.3538299e-07 -380.6463 0 67130 -380.6463 -380.6463 -1.0468083e-09 2.1569571e-09 8.0265628e-10 -6.1000382e-09 -380.6463 0 Loop time of 1.87007 on 1 procs for 509 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 = -380.646279682 -380.646297649 -380.646297649 Force two-norm initial, final = 0.114305 7.55487e-12 Force max component initial, final = 0.0880067 5.32375e-12 Final line search alpha, max atom move = 1 5.32375e-12 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7114 | 1.7114 | 1.7114 | 0.0 | 91.52 Neigh | 0.0032339 | 0.0032339 | 0.0032339 | 0.0 | 0.17 Comm | 0.019974 | 0.019974 | 0.019974 | 0.0 | 1.07 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.01 Modify | 0.0089383 | 0.0089383 | 0.0089383 | 0.0 | 0.48 Other | | 0.1264 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 67130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67130 -380.6367 -380.6367 68.876704 21.591648 99.876789 85.161674 -380.6367 0 67200 -380.63672 -380.63672 0.26010959 0.11093449 -0.0078028198 0.67719711 -380.63672 0 67300 -380.63672 -380.63672 0.27194238 0.31183017 0.15827064 0.34572633 -380.63672 0 67400 -380.63672 -380.63672 0.008144369 -0.00683368 0.024225967 0.00704082 -380.63672 0 67500 -380.63672 -380.63672 -8.8970087e-05 0.00018088257 -0.000344517 -0.00010327583 -380.63672 0 67600 -380.63672 -380.63672 -8.2886515e-06 -5.786051e-06 -9.4689213e-06 -9.6109823e-06 -380.63672 0 67700 -380.63672 -380.63672 -2.1031905e-08 -1.4591698e-09 -2.5807794e-09 -5.9055765e-08 -380.63672 0 67708 -380.63672 -380.63672 -2.7478464e-08 -3.8069861e-08 -3.4331608e-08 -1.0033924e-08 -380.63672 0 Loop time of 1.13927 on 1 procs for 578 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 = -380.636696517 -380.636717369 -380.636717369 Force two-norm initial, final = 0.116868 5.5857e-11 Force max component initial, final = 0.0871682 3.32278e-11 Final line search alpha, max atom move = 1 3.32278e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0402 | 1.0402 | 1.0402 | 0.0 | 91.31 Neigh | 0.0058131 | 0.0058131 | 0.0058131 | 0.0 | 0.51 Comm | 0.022762 | 0.022762 | 0.022762 | 0.0 | 2.00 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.06 Other | | 0.06962 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 67708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67708 -380.62685 -380.62685 70.969798 23.909623 98.761762 90.238008 -380.62685 0 67800 -380.62687 -380.62687 0.023226117 0.12903057 -0.044825144 -0.014527076 -380.62687 0 67900 -380.62687 -380.62687 0.014889146 0.010523005 -0.0035326217 0.037677054 -380.62687 0 68000 -380.62687 -380.62687 0.0039544165 0.00013149681 0.0050774235 0.0066543293 -380.62687 0 68100 -380.62687 -380.62687 -1.8692437e-05 -0.00066734941 0.00076325161 -0.00015197951 -380.62687 0 68200 -380.62687 -380.62687 -2.3868533e-09 -2.0950191e-09 -6.2787416e-09 1.2132008e-09 -380.62687 0 68300 -380.62687 -380.62687 -5.0290558e-09 -8.8482149e-09 -1.625254e-08 1.0013587e-08 -380.62687 0 68313 -380.62687 -380.62687 2.444078e-09 3.0907101e-09 -1.1638393e-09 5.4053632e-09 -380.62687 0 Loop time of 1.34109 on 1 procs for 605 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 = -380.626847414 -380.626871373 -380.626871373 Force two-norm initial, final = 0.119519 7.08852e-12 Force max component initial, final = 0.0861991 4.7179e-12 Final line search alpha, max atom move = 1 4.7179e-12 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2388 | 1.2388 | 1.2388 | 0.0 | 92.37 Neigh | 0.0051103 | 0.0051103 | 0.0051103 | 0.0 | 0.38 Comm | 0.023807 | 0.023807 | 0.023807 | 0.0 | 1.78 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.05 Other | | 0.07256 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35914 ave 35914 max 35914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35914 Ave neighs/atom = 309.603 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 : 68313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68313 -380.61679 -380.61679 72.222516 25.072943 97.161264 94.43334 -380.61679 0 68400 -380.61681 -380.61681 0.028572976 0.26212764 0.020847195 -0.1972559 -380.61681 0 68500 -380.61681 -380.61681 -0.018772952 -0.10279514 0.0018088398 0.044667442 -380.61681 0 68600 -380.61681 -380.61681 0.0022704134 0.0025525268 0.00086807283 0.0033906406 -380.61681 0 68700 -380.61681 -380.61681 0.0019142187 0.00087065129 0.002935299 0.0019367057 -380.61681 0 68800 -380.61681 -380.61681 6.8474021e-07 7.7039791e-07 6.8688699e-07 5.9693572e-07 -380.61681 0 68900 -380.61681 -380.61681 2.6153197e-09 2.6532853e-09 3.2737897e-09 1.9188841e-09 -380.61681 0 68915 -380.61681 -380.61681 -3.1764454e-09 -4.6693714e-09 3.641624e-10 -5.2241271e-09 -380.61681 0 Loop time of 1.96479 on 1 procs for 602 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.616787507 -380.616814994 -380.616814994 Force two-norm initial, final = 0.121308 7.30617e-12 Force max component initial, final = 0.0848063 4.55993e-12 Final line search alpha, max atom move = 1 4.55993e-12 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.767 | 1.767 | 1.767 | 0.0 | 89.93 Neigh | 0.004612 | 0.004612 | 0.004612 | 0.0 | 0.23 Comm | 0.061743 | 0.061743 | 0.061743 | 0.0 | 3.14 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.04 Other | | 0.1306 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68915 -380.60657 -380.60657 72.775361 25.071788 95.14646 98.107835 -380.60657 0 69000 -380.6066 -380.6066 -0.25621944 -1.445557 3.384984 -2.7080854 -380.6066 0 69100 -380.6066 -380.6066 1.5142455 1.0301278 1.500913 2.0116955 -380.6066 0 69200 -380.6066 -380.6066 -0.27977768 -0.20615304 -0.18448811 -0.4486919 -380.6066 0 69300 -380.6066 -380.6066 0.0020970014 0.0032270101 0.00099892791 0.0020650662 -380.6066 0 69400 -380.6066 -380.6066 2.3445663e-05 6.5241828e-05 -1.1126594e-05 1.6221754e-05 -380.6066 0 69411 -380.6066 -380.6066 -8.0541589e-06 -6.3883206e-05 3.3988371e-05 5.7323584e-06 -380.6066 0 Loop time of 1.36504 on 1 procs for 496 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 = -380.606573292 -380.60660408 -380.60660408 Force two-norm initial, final = 0.122445 1.20107e-07 Force max component initial, final = 0.0856368 5.57661e-08 Final line search alpha, max atom move = 1 5.57661e-08 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2279 | 1.2279 | 1.2279 | 0.0 | 89.95 Neigh | 0.0064361 | 0.0064361 | 0.0064361 | 0.0 | 0.47 Comm | 0.020771 | 0.020771 | 0.020771 | 0.0 | 1.52 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.04 Other | | 0.1092 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 69411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69411 -380.59626 -380.59626 72.598414 23.478617 92.96834 101.34828 -380.59626 0 69500 -380.59629 -380.59629 -0.15922772 4.088637 -0.79935088 -3.7669693 -380.59629 0 69600 -380.59629 -380.59629 0.44343676 0.81260906 0.28005269 0.23764854 -380.59629 0 69700 -380.59629 -380.59629 -0.13910633 0.40841483 -0.2329299 -0.59280392 -380.59629 0 69800 -380.59629 -380.59629 0.0025258024 -0.021073468 0.023920464 0.0047304104 -380.59629 0 69839 -380.59629 -380.59629 0.0049719766 0.01129983 -0.010991162 0.014607262 -380.59629 0 Loop time of 1.12006 on 1 procs for 428 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.596258242 -380.596292244 -380.596292244 Force two-norm initial, final = 0.123078 1.89317e-05 Force max component initial, final = 0.0884698 1.27513e-05 Final line search alpha, max atom move = 1 1.27513e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99731 | 0.99731 | 0.99731 | 0.0 | 89.04 Neigh | 0.013679 | 0.013679 | 0.013679 | 0.0 | 1.22 Comm | 0.01896 | 0.01896 | 0.01896 | 0.0 | 1.69 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.05 Other | | 0.08946 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 69839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69839 -380.58589 -380.58589 71.419527 20.048201 90.519885 103.69049 -380.58589 0 69900 -380.58593 -380.58593 -0.31084977 -0.45622839 -0.77177473 0.2954538 -380.58593 0 70000 -380.58593 -380.58593 -0.029634701 -0.11600027 -0.0038328295 0.030928998 -380.58593 0 70100 -380.58593 -380.58593 0.0041600268 0.0043170461 0.02396391 -0.015800876 -380.58593 0 70200 -380.58593 -380.58593 -0.0028945477 -0.049116097 0.0096422749 0.030790179 -380.58593 0 70300 -380.58593 -380.58593 8.1341721e-07 2.2419392e-05 -1.8368444e-05 -1.6106961e-06 -380.58593 0 70378 -380.58593 -380.58593 -4.0625407e-08 -4.3915969e-08 -4.0003624e-08 -3.7956629e-08 -380.58593 0 Loop time of 1.53146 on 1 procs for 539 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 = -380.585892215 -380.585928502 -380.585928502 Force two-norm initial, final = 0.122822 6.46504e-11 Force max component initial, final = 0.0905191 3.83399e-11 Final line search alpha, max atom move = 1 3.83399e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3948 | 1.3948 | 1.3948 | 0.0 | 91.08 Neigh | 0.012041 | 0.012041 | 0.012041 | 0.0 | 0.79 Comm | 0.022207 | 0.022207 | 0.022207 | 0.0 | 1.45 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.04 Other | | 0.1016 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35922 ave 35922 max 35922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35922 Ave neighs/atom = 309.672 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 : 70378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70378 -380.57552 -380.57552 68.820984 14.433887 87.583412 104.44565 -380.57552 0 70400 -380.57555 -380.57555 0.44503972 6.5730549 0.15181299 -5.3897487 -380.57555 0 70500 -380.57556 -380.57556 -0.46280917 -0.37448091 -0.47678456 -0.53716205 -380.57556 0 70600 -380.57556 -380.57556 0.16002598 0.19909053 0.31941126 -0.038423866 -380.57556 0 70700 -380.57556 -380.57556 -0.0037527432 -0.16306003 -0.014508475 0.16631028 -380.57556 0 70800 -380.57556 -380.57556 -0.0080562028 -0.011728541 -0.015821158 0.003381091 -380.57556 0 70900 -380.57556 -380.57556 -1.593465e-05 1.2817296e-05 1.1595942e-05 -7.2217187e-05 -380.57556 0 71000 -380.57556 -380.57556 -1.8783288e-06 -5.5956866e-06 -1.3742259e-06 1.334926e-06 -380.57556 0 71100 -380.57556 -380.57556 1.1912444e-07 1.8519523e-07 5.6670393e-08 1.1550771e-07 -380.57556 0 71109 -380.57556 -380.57556 -1.2736579e-08 7.25575e-08 1.4376517e-07 -2.545324e-07 -380.57556 0 Loop time of 2.41419 on 1 procs for 731 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 = -380.575517491 -380.575555699 -380.575555699 Force two-norm initial, final = 0.121133 2.71451e-10 Force max component initial, final = 0.091183 2.22214e-10 Final line search alpha, max atom move = 1 2.22214e-10 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1469 | 2.1469 | 2.1469 | 0.0 | 88.93 Neigh | 0.027126 | 0.027126 | 0.027126 | 0.0 | 1.12 Comm | 0.062043 | 0.062043 | 0.062043 | 0.0 | 2.57 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.04 Other | | 0.1771 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71109 -380.56517 -380.56517 65.248071 6.4736711 84.532865 104.73768 -380.56517 0 71200 -380.56521 -380.56521 -0.38498962 -1.9773304 -1.6850154 2.507377 -380.56521 0 71300 -380.56521 -380.56521 -0.44742921 -0.10411262 -1.0984381 -0.1397369 -380.56521 0 71400 -380.56521 -380.56521 -0.034817071 -0.21422883 -0.017320856 0.12709847 -380.56521 0 71500 -380.56521 -380.56521 0.01836966 0.0069150075 0.017221056 0.030972917 -380.56521 0 71600 -380.56521 -380.56521 -3.8009171e-05 -8.1140185e-05 -7.8436536e-05 4.5549207e-05 -380.56521 0 71700 -380.56521 -380.56521 -4.4026945e-07 -3.3382936e-06 3.7207057e-06 -1.7032204e-06 -380.56521 0 71729 -380.56521 -380.56521 -9.321085e-08 -3.7775087e-07 -6.4740162e-07 7.4551994e-07 -380.56521 0 Loop time of 2.00087 on 1 procs for 620 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 = -380.5651694 -380.565208585 -380.565208585 Force two-norm initial, final = 0.11918 9.41094e-10 Force max component initial, final = 0.0914425 6.5089e-10 Final line search alpha, max atom move = 1 6.5089e-10 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8131 | 1.8131 | 1.8131 | 0.0 | 90.62 Neigh | 0.014815 | 0.014815 | 0.014815 | 0.0 | 0.74 Comm | 0.025762 | 0.025762 | 0.025762 | 0.0 | 1.29 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.04 Other | | 0.1462 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 71729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71729 -380.55487 -380.55487 59.945009 -4.2312885 80.972089 103.09423 -380.55487 0 71800 -380.55491 -380.55491 0.44601854 -0.54723799 1.2368014 0.64849226 -380.55491 0 71900 -380.55491 -380.55491 0.22470465 0.50538721 -0.25277024 0.42149698 -380.55491 0 72000 -380.55491 -380.55491 0.062837586 0.046065058 0.092276196 0.050171504 -380.55491 0 72100 -380.55491 -380.55491 -0.060893225 -0.063773977 -0.035747427 -0.083158272 -380.55491 0 72194 -380.55491 -380.55491 3.5065028e-05 -0.00014557473 -0.00021983865 0.00047060846 -380.55491 0 Loop time of 1.96657 on 1 procs for 465 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 = -380.554873484 -380.554912315 -380.554912315 Force two-norm initial, final = 0.116051 5.27731e-07 Force max component initial, final = 0.090012 4.10891e-07 Final line search alpha, max atom move = 1 4.10891e-07 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7386 | 1.7386 | 1.7386 | 0.0 | 88.41 Neigh | 0.027482 | 0.027482 | 0.027482 | 0.0 | 1.40 Comm | 0.050358 | 0.050358 | 0.050358 | 0.0 | 2.56 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.03 Other | | 0.1493 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 72194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72194 -380.54464 -380.54464 53.679357 -16.545981 77.254043 100.33001 -380.54464 0 72200 -380.54467 -380.54467 24.081393 14.909611 14.994255 42.340314 -380.54467 0 72300 -380.54468 -380.54468 0.062686223 -0.23490624 -0.17679889 0.5997638 -380.54468 0 72400 -380.54468 -380.54468 0.0020060335 -0.012246308 0.013672535 0.0045918735 -380.54468 0 72500 -380.54468 -380.54468 0.0010832289 0.00080839899 0.00072474093 0.0017165467 -380.54468 0 72600 -380.54468 -380.54468 0.00031942972 0.00018542758 0.00046307323 0.00030978835 -380.54468 0 72700 -380.54468 -380.54468 -2.3014226e-08 -2.4241252e-08 -1.8656389e-08 -2.6145039e-08 -380.54468 0 72767 -380.54468 -380.54468 2.4543621e-09 1.5832819e-09 2.6026993e-09 3.1771052e-09 -380.54468 0 Loop time of 1.48886 on 1 procs for 573 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.54464433 -380.5446821 -380.5446821 Force two-norm initial, final = 0.112996 4.2203e-12 Force max component initial, final = 0.0876025 2.77406e-12 Final line search alpha, max atom move = 1 2.77406e-12 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3317 | 1.3317 | 1.3317 | 0.0 | 89.44 Neigh | 0.032492 | 0.032492 | 0.032492 | 0.0 | 2.18 Comm | 0.024409 | 0.024409 | 0.024409 | 0.0 | 1.64 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.05 Other | | 0.09941 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 72767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72767 -380.53449 -380.53449 47.390934 -28.569955 73.573095 97.169662 -380.53449 0 72800 -380.53452 -380.53452 -4.1490764 -3.6235689 -7.4616742 -1.3619862 -380.53452 0 72900 -380.53453 -380.53453 -3.044712 -1.4912194 -4.2198769 -3.4230397 -380.53453 0 73000 -380.53453 -380.53453 -1.9716658 -3.630278 -2.2927553 0.0080358284 -380.53453 0 73100 -380.53453 -380.53453 -1.6141018 -2.3709394 -1.3001101 -1.171256 -380.53453 0 73200 -380.53453 -380.53453 -0.068715025 -0.20748035 -0.19931375 0.20064902 -380.53453 0 73300 -380.53453 -380.53453 -0.12194972 -0.050658315 -0.036415234 -0.27877562 -380.53453 0 73400 -380.53453 -380.53453 -0.019686259 -0.14395434 0.022795936 0.06209963 -380.53453 0 73500 -380.53453 -380.53453 -0.045976215 -0.10989133 -0.019162812 -0.0088745054 -380.53453 0 73531 -380.53453 -380.53453 0.014798585 -0.0062033864 0.027056631 0.023542512 -380.53453 0 Loop time of 2.2067 on 1 procs for 764 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 = -380.534494242 -380.53453058 -380.53453058 Force two-norm initial, final = 0.110735 3.20379e-05 Force max component initial, final = 0.0848466 2.36255e-05 Final line search alpha, max atom move = 1 2.36255e-05 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0294 | 2.0294 | 2.0294 | 0.0 | 91.96 Neigh | 0.0074189 | 0.0074189 | 0.0074189 | 0.0 | 0.34 Comm | 0.030123 | 0.030123 | 0.030123 | 0.0 | 1.37 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.04 Other | | 0.1387 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 73531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73531 -380.52444 -380.52444 40.962589 -40.579945 69.906982 93.560729 -380.52444 0 73600 -380.52447 -380.52447 0.26319091 -0.40198462 0.84901808 0.34253926 -380.52447 0 73700 -380.52447 -380.52447 0.19217487 0.18472979 0.16040164 0.23139319 -380.52447 0 73800 -380.52447 -380.52447 -0.033359513 -0.027579451 -0.041495379 -0.031003711 -380.52447 0 73900 -380.52447 -380.52447 0.0090680459 0.059351465 -0.045238633 0.013091306 -380.52447 0 74000 -380.52447 -380.52447 -0.00010009798 -0.00069515817 1.7589009e-05 0.00037727521 -380.52447 0 74082 -380.52447 -380.52447 5.0645518e-05 5.7018365e-05 5.9392182e-05 3.5526008e-05 -380.52447 0 Loop time of 1.31915 on 1 procs for 551 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 = -380.524435384 -380.524469879 -380.524469879 Force two-norm initial, final = 0.109296 7.85182e-08 Force max component initial, final = 0.0816984 5.18623e-08 Final line search alpha, max atom move = 1 5.18623e-08 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.161 | 1.161 | 1.161 | 0.0 | 88.01 Neigh | 0.042625 | 0.042625 | 0.042625 | 0.0 | 3.23 Comm | 0.021418 | 0.021418 | 0.021418 | 0.0 | 1.62 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.05 Other | | 0.09335 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 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 : 74082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74082 -380.51448 -380.51448 34.251832 -52.701914 66.102603 89.354805 -380.51448 0 74100 -380.51451 -380.51451 0.22364049 -1.4729289 2.1421664 0.0016839565 -380.51451 0 74200 -380.51451 -380.51451 0.26525378 0.10008856 0.79209106 -0.096418293 -380.51451 0 74300 -380.51451 -380.51451 0.0090023029 -0.00018978928 0.011705005 0.015491693 -380.51451 0 74400 -380.51451 -380.51451 -0.0036767293 -0.0050640668 -0.0028748673 -0.0030912537 -380.51451 0 74500 -380.51451 -380.51451 9.1284572e-07 9.1918737e-07 9.8421977e-07 8.3513004e-07 -380.51451 0 74600 -380.51451 -380.51451 9.7883822e-08 1.2407827e-07 1.297204e-07 3.9852792e-08 -380.51451 0 74611 -380.51451 -380.51451 2.1119579e-08 1.8267276e-08 -1.730454e-09 4.6821916e-08 -380.51451 0 Loop time of 1.60448 on 1 procs for 529 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 = -380.514478405 -380.514510573 -380.514510573 Force two-norm initial, final = 0.108622 4.44709e-11 Force max component initial, final = 0.0780283 4.08861e-11 Final line search alpha, max atom move = 1 4.08861e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4827 | 1.4827 | 1.4827 | 0.0 | 92.41 Neigh | 0.01235 | 0.01235 | 0.01235 | 0.0 | 0.77 Comm | 0.030386 | 0.030386 | 0.030386 | 0.0 | 1.89 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.04 Other | | 0.07826 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 74611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74611 -380.50464 -380.50464 28.258657 -62.821859 62.470075 85.127754 -380.50464 0 74700 -380.50467 -380.50467 -0.44077616 -0.40331782 -0.4152916 -0.50371906 -380.50467 0 74800 -380.50467 -380.50467 -0.21451955 0.032834572 -0.39290459 -0.28348865 -380.50467 0 74900 -380.50467 -380.50467 -0.043662604 -0.00022729489 0.0082740725 -0.13903459 -380.50467 0 75000 -380.50467 -380.50467 0.0085255806 0.0067393613 0.01209918 0.0067382004 -380.50467 0 75100 -380.50467 -380.50467 2.5182749e-05 2.9894504e-05 2.8788406e-05 1.6865336e-05 -380.50467 0 75200 -380.50467 -380.50467 1.2103543e-07 1.1280946e-08 1.9291128e-07 1.5891406e-07 -380.50467 0 75300 -380.50467 -380.50467 1.0678734e-08 2.4058674e-08 1.3397922e-09 6.6377364e-09 -380.50467 0 75381 -380.50467 -380.50467 2.3662357e-10 9.3483441e-10 4.6265436e-10 -6.8761805e-10 -380.50467 0 Loop time of 2.03254 on 1 procs for 770 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 = -380.504635596 -380.504665549 -380.504665549 Force two-norm initial, final = 0.108378 1.80778e-12 Force max component initial, final = 0.0743392 8.16421e-13 Final line search alpha, max atom move = 1 8.16421e-13 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8435 | 1.8435 | 1.8435 | 0.0 | 90.70 Neigh | 0.010858 | 0.010858 | 0.010858 | 0.0 | 0.53 Comm | 0.031156 | 0.031156 | 0.031156 | 0.0 | 1.53 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 0.05 Other | | 0.1459 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 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 : 75381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75381 -380.49493 -380.49493 23.279792 -70.275892 59.004861 81.110409 -380.49493 0 75400 -380.49495 -380.49495 -0.84575554 11.739775 11.59384 -25.870882 -380.49495 0 75500 -380.49496 -380.49496 -0.98802795 -0.44800921 -1.4082294 -1.1078452 -380.49496 0 75600 -380.49496 -380.49496 0.00095681529 0.025067632 0.025611735 -0.047808921 -380.49496 0 75700 -380.49496 -380.49496 -0.045406627 -0.048507824 -0.063950725 -0.023761333 -380.49496 0 75800 -380.49496 -380.49496 -0.00079505763 -0.0020757365 -0.00012960682 -0.00017982952 -380.49496 0 75817 -380.49496 -380.49496 -7.6447575e-06 -8.4669862e-05 0.00024442595 -0.00018269036 -380.49496 0 Loop time of 1.53725 on 1 procs for 436 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.494927552 -380.49495545 -380.49495545 Force two-norm initial, final = 0.107935 7.74431e-07 Force max component initial, final = 0.0708328 2.13452e-07 Final line search alpha, max atom move = 1 2.13452e-07 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3966 | 1.3966 | 1.3966 | 0.0 | 90.85 Neigh | 0.01814 | 0.01814 | 0.01814 | 0.0 | 1.18 Comm | 0.032401 | 0.032401 | 0.032401 | 0.0 | 2.11 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.04 Other | | 0.08939 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35926 ave 35926 max 35926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35926 Ave neighs/atom = 309.707 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75817 -380.48538 -380.48538 19.235345 -75.369383 55.700822 77.374594 -380.48538 0 75900 -380.48541 -380.48541 -0.43782026 -0.65152745 -0.76837245 0.10643911 -380.48541 0 76000 -380.48541 -380.48541 0.061767619 0.028709095 0.03940758 0.11718618 -380.48541 0 76100 -380.48541 -380.48541 -0.012935482 -0.011821012 -0.012720754 -0.014264679 -380.48541 0 76192 -380.48541 -380.48541 -0.010193945 -0.0090219504 -0.011997401 -0.0095624844 -380.48541 0 Loop time of 0.683391 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 = -380.485382094 -380.485408065 -380.485408065 Force two-norm initial, final = 0.107035 1.55572e-05 Force max component initial, final = 0.0675718 1.04773e-05 Final line search alpha, max atom move = 1 1.04773e-05 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60595 | 0.60595 | 0.60595 | 0.0 | 88.67 Neigh | 0.016543 | 0.016543 | 0.016543 | 0.0 | 2.42 Comm | 0.01534 | 0.01534 | 0.01534 | 0.0 | 2.24 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.06 Other | | 0.04505 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35918 ave 35918 max 35918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35918 Ave neighs/atom = 309.638 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76192 -380.47603 -380.47603 15.91871 -78.449748 52.509005 73.696874 -380.47603 0 76200 -380.47605 -380.47605 0.4444924 12.039008 -8.7499539 -1.955577 -380.47605 0 76300 -380.47606 -380.47606 1.0542427 0.14916563 1.8772628 1.1362998 -380.47606 0 76400 -380.47606 -380.47606 0.0045637486 0.31357982 -0.089962268 -0.2099263 -380.47606 0 76500 -380.47606 -380.47606 -0.06504162 -0.066069684 -0.049496429 -0.079558748 -380.47606 0 76600 -380.47606 -380.47606 -0.00050797497 -0.001250064 -0.00058143484 0.00030757396 -380.47606 0 76700 -380.47606 -380.47606 -8.8485525e-05 -0.00010737203 -5.565715e-05 -0.0001024274 -380.47606 0 76800 -380.47606 -380.47606 -5.0288977e-09 1.0765091e-07 -1.2093118e-07 -1.8064157e-09 -380.47606 0 76823 -380.47606 -380.47606 1.8971092e-08 -5.2298218e-08 7.905243e-08 3.0159063e-08 -380.47606 0 Loop time of 2.24027 on 1 procs for 631 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.476032532 -380.476056659 -380.476056659 Force two-norm initial, final = 0.105423 8.85547e-11 Force max component initial, final = 0.068512 6.90375e-11 Final line search alpha, max atom move = 1 6.90375e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.044 | 2.044 | 2.044 | 0.0 | 91.24 Neigh | 0.0087228 | 0.0087228 | 0.0087228 | 0.0 | 0.39 Comm | 0.053728 | 0.053728 | 0.053728 | 0.0 | 2.40 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.04 Other | | 0.1328 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 76823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76823 -380.46692 -380.46692 13.227058 -79.818167 49.413695 70.085646 -380.46692 0 76900 -380.46694 -380.46694 0.49892231 0.49462456 0.58900625 0.41313611 -380.46694 0 77000 -380.46694 -380.46694 -0.049669109 -0.20077394 0.17671973 -0.12495312 -380.46694 0 77100 -380.46694 -380.46694 0.018343864 0.029853448 -0.0041481653 0.029326311 -380.46694 0 77200 -380.46694 -380.46694 -0.0011863976 -0.00073960466 -0.0010321926 -0.0017873955 -380.46694 0 77300 -380.46694 -380.46694 -9.3325423e-05 -0.00036250166 8.9269948e-06 7.3598401e-05 -380.46694 0 77400 -380.46694 -380.46694 -5.7684842e-08 7.7968153e-08 5.6901414e-08 -3.0792409e-07 -380.46694 0 77500 -380.46694 -380.46694 -4.3019068e-08 -2.3178063e-08 -5.4344511e-08 -5.1534629e-08 -380.46694 0 77535 -380.46694 -380.46694 2.6630431e-09 1.1700388e-08 3.6808397e-09 -7.3920985e-09 -380.46694 0 Loop time of 2.11745 on 1 procs for 712 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.466916298 -380.466938618 -380.466938618 Force two-norm initial, final = 0.103087 1.4216e-11 Force max component initial, final = 0.0697083 1.02191e-11 Final line search alpha, max atom move = 1 1.02191e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9565 | 1.9565 | 1.9565 | 0.0 | 92.40 Neigh | 0.0083599 | 0.0083599 | 0.0083599 | 0.0 | 0.39 Comm | 0.04553 | 0.04553 | 0.04553 | 0.0 | 2.15 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.04 Other | | 0.106 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 77535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77535 -380.45807 -380.45807 10.971391 -79.705779 46.334213 66.285738 -380.45807 0 77600 -380.45809 -380.45809 -0.43618132 1.9331824 -5.0285483 1.7868219 -380.45809 0 77700 -380.45809 -380.45809 0.054459982 0.023708778 -0.014212843 0.15388401 -380.45809 0 77800 -380.45809 -380.45809 8.7859869e-07 -1.2926129e-05 -4.8092181e-05 6.3654106e-05 -380.45809 0 77840 -380.45809 -380.45809 -3.3360484e-05 -0.00011711013 0.00011865344 -0.00010162476 -380.45809 0 Loop time of 0.944189 on 1 procs for 305 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 = -380.458073731 -380.458094276 -380.458094276 Force two-norm initial, final = 0.0998885 1.74849e-07 Force max component initial, final = 0.0696113 1.03625e-07 Final line search alpha, max atom move = 1 1.03625e-07 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84896 | 0.84896 | 0.84896 | 0.0 | 89.91 Neigh | 0.020295 | 0.020295 | 0.020295 | 0.0 | 2.15 Comm | 0.030169 | 0.030169 | 0.030169 | 0.0 | 3.20 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.04 Other | | 0.0443 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77840 -380.44955 -380.44955 9.0957863 -78.377674 43.223804 62.441229 -380.44955 0 77900 -380.44957 -380.44957 3.2298015 -1.4916799 5.6987541 5.4823301 -380.44957 0 78000 -380.44957 -380.44957 0.015569806 0.056673815 -0.034032058 0.02406766 -380.44957 0 78100 -380.44957 -380.44957 0.0049308841 0.0037207731 0.0070584803 0.0040133989 -380.44957 0 78200 -380.44957 -380.44957 -1.6246553e-05 -0.00015872584 -0.00074246528 0.00085245146 -380.44957 0 Loop time of 1.24365 on 1 procs for 360 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 = -380.449546957 -380.449565788 -380.449565788 Force two-norm initial, final = 0.0959818 9.99367e-07 Force max component initial, final = 0.0684523 7.44481e-07 Final line search alpha, max atom move = 1 7.44481e-07 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0749 | 1.0749 | 1.0749 | 0.0 | 86.43 Neigh | 0.0039334 | 0.0039334 | 0.0039334 | 0.0 | 0.32 Comm | 0.046175 | 0.046175 | 0.046175 | 0.0 | 3.71 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.04 Other | | 0.118 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78200 -380.44138 -380.44138 7.6626826 -75.92943 40.224593 58.692885 -380.44138 0 78300 -380.4414 -380.4414 -0.8273494 -0.93241429 -0.80391418 -0.74571974 -380.4414 0 78400 -380.4414 -380.4414 0.020745056 -0.022440919 -0.01266981 0.097345896 -380.4414 0 78446 -380.4414 -380.4414 -0.13510183 -0.1306867 -0.091781919 -0.18283686 -380.4414 0 Loop time of 0.983401 on 1 procs for 246 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 = -380.44137911 -380.441396262 -380.441396262 Force two-norm initial, final = 0.0915074 0.000217261 Force max component initial, final = 0.066315 0.000159681 Final line search alpha, max atom move = 1 0.000159681 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87814 | 0.87814 | 0.87814 | 0.0 | 89.30 Neigh | 0.0032442 | 0.0032442 | 0.0032442 | 0.0 | 0.33 Comm | 0.022991 | 0.022991 | 0.022991 | 0.0 | 2.34 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.04 Other | | 0.07862 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35910 ave 35910 max 35910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35910 Ave neighs/atom = 309.569 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 : 78446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78446 -380.43361 -380.43361 6.4847861 -72.771678 37.239893 54.986144 -380.43361 0 78500 -380.43363 -380.43363 -0.642171 -0.39072766 -0.69075523 -0.8450301 -380.43363 0 78600 -380.43363 -380.43363 0.22482877 -0.18990307 0.034861283 0.82952811 -380.43363 0 78700 -380.43363 -380.43363 9.624746e-06 0.0021260319 0.00038423365 -0.0024813913 -380.43363 0 78800 -380.43363 -380.43363 -1.2492985e-06 -3.96829e-06 2.6407039e-06 -2.4203093e-06 -380.43363 0 78819 -380.43363 -380.43363 1.1573e-05 0.00039327647 -0.00015168853 -0.00020686894 -380.43363 0 Loop time of 1.13924 on 1 procs for 373 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 = -380.433613465 -380.433628865 -380.433628865 Force two-norm initial, final = 0.0866375 4.16795e-07 Force max component initial, final = 0.0635578 3.43503e-07 Final line search alpha, max atom move = 1 3.43503e-07 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0207 | 1.0207 | 1.0207 | 0.0 | 89.60 Neigh | 0.0049181 | 0.0049181 | 0.0049181 | 0.0 | 0.43 Comm | 0.061046 | 0.061046 | 0.061046 | 0.0 | 5.36 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.04 Other | | 0.05191 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 78819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78819 -380.42629 -380.42629 5.906765 -68.582342 34.518795 51.783842 -380.42629 0 78900 -380.42631 -380.42631 0.11455671 -0.27487197 1.3590995 -0.74055737 -380.42631 0 79000 -380.42631 -380.42631 0.013046004 0.018321545 -0.0031944868 0.024010955 -380.42631 0 79100 -380.42631 -380.42631 0.00059181363 0.00094892199 0.00047474078 0.00035177814 -380.42631 0 79200 -380.42631 -380.42631 2.9873794e-05 2.9740462e-05 2.9121357e-05 3.0759564e-05 -380.42631 0 79300 -380.42631 -380.42631 -1.8371111e-09 -4.4451995e-10 -3.1747924e-09 -1.892021e-09 -380.42631 0 79400 -380.42631 -380.42631 -3.2523329e-09 -5.3141556e-09 -2.679184e-09 -1.7636592e-09 -380.42631 0 79425 -380.42631 -380.42631 6.842446e-10 5.1234867e-10 6.1338823e-10 9.2699691e-10 -380.42631 0 Loop time of 1.95544 on 1 procs for 606 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 = -380.426292325 -380.426306063 -380.426306063 Force two-norm initial, final = 0.0814543 2.35521e-12 Force max component initial, final = 0.0598996 8.09616e-13 Final line search alpha, max atom move = 1 8.09616e-13 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7492 | 1.7492 | 1.7492 | 0.0 | 89.45 Neigh | 0.0067203 | 0.0067203 | 0.0067203 | 0.0 | 0.34 Comm | 0.073708 | 0.073708 | 0.073708 | 0.0 | 3.77 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.04 Other | | 0.1249 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 79425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79425 -380.41946 -380.41946 5.3141093 -63.939122 31.650255 48.231195 -380.41946 0 79500 -380.41947 -380.41947 0.21182386 1.0499258 -0.48858968 0.074135416 -380.41947 0 79600 -380.41947 -380.41947 0.038673633 0.0066117892 -0.094087078 0.20349619 -380.41947 0 79700 -380.41947 -380.41947 0.00063057936 0.002230423 -0.00070645461 0.00036776974 -380.41947 0 79800 -380.41947 -380.41947 1.0451997e-05 5.5900924e-05 -6.3587035e-05 3.9042103e-05 -380.41947 0 79858 -380.41947 -380.41947 1.6582685e-07 -7.825644e-09 3.0342236e-07 2.0188382e-07 -380.41947 0 Loop time of 1.15563 on 1 procs for 433 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 = -380.419456933 -380.419468981 -380.419468981 Force two-norm initial, final = 0.0757596 4.00198e-10 Force max component initial, final = 0.0558448 2.65008e-10 Final line search alpha, max atom move = 1 2.65008e-10 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0303 | 1.0303 | 1.0303 | 0.0 | 89.16 Neigh | 0.0045905 | 0.0045905 | 0.0045905 | 0.0 | 0.40 Comm | 0.018617 | 0.018617 | 0.018617 | 0.0 | 1.61 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.05 Other | | 0.1015 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 79858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79858 -380.41315 -380.41315 4.7334237 -58.782875 28.734184 44.248962 -380.41315 0 79900 -380.41316 -380.41316 2.534558 7.5240285 -3.9231083 4.0027539 -380.41316 0 80000 -380.41316 -380.41316 0.19580818 0.039054152 0.13649187 0.4118785 -380.41316 0 80100 -380.41316 -380.41316 -0.027541438 0.04921023 -0.035325086 -0.096509459 -380.41316 0 80200 -380.41316 -380.41316 -0.0047631201 -0.0032706098 -0.006772427 -0.0042463234 -380.41316 0 80300 -380.41316 -380.41316 2.8475191e-08 7.4187498e-08 5.1416469e-08 -4.0178395e-08 -380.41316 0 80400 -380.41316 -380.41316 1.3896054e-08 4.6704934e-08 3.3097184e-09 -8.3264913e-09 -380.41316 0 80438 -380.41316 -380.41316 -2.1532958e-09 7.8646254e-10 -3.4231184e-09 -3.8232316e-09 -380.41316 0 Loop time of 1.75537 on 1 procs for 580 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 = -380.413146463 -380.413156858 -380.413156858 Force two-norm initial, final = 0.0695056 5.12935e-12 Force max component initial, final = 0.0513418 3.33919e-12 Final line search alpha, max atom move = 1 3.33919e-12 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6145 | 1.6145 | 1.6145 | 0.0 | 91.97 Neigh | 0.0060339 | 0.0060339 | 0.0060339 | 0.0 | 0.34 Comm | 0.04116 | 0.04116 | 0.04116 | 0.0 | 2.34 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.05 Other | | 0.09275 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 80438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80438 -380.4074 -380.4074 4.1919601 -53.303977 25.768064 40.111793 -380.4074 0 80500 -380.40741 -380.40741 0.040739373 0.080456504 -1.0271413 1.0689029 -380.40741 0 80600 -380.40741 -380.40741 -0.77355103 -0.019404508 -1.2784737 -1.0227749 -380.40741 0 80700 -380.40741 -380.40741 0.43419763 0.087322128 -0.15286408 1.3681348 -380.40741 0 80800 -380.40741 -380.40741 -0.044167565 -0.11284582 0.049123995 -0.068780871 -380.40741 0 80900 -380.40741 -380.40741 -0.001477564 -0.0021981438 -0.019487007 0.017252459 -380.40741 0 81000 -380.40741 -380.40741 9.2288888e-05 0.00072537946 0.00025194889 -0.00070046169 -380.40741 0 81100 -380.40741 -380.40741 -3.1806052e-06 -1.9785416e-06 -1.396262e-05 6.3993459e-06 -380.40741 0 81143 -380.40741 -380.40741 -1.9718405e-08 -8.9066553e-09 -2.1191043e-08 -2.9057518e-08 -380.40741 0 Loop time of 2.3432 on 1 procs for 705 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 = -380.407397813 -380.407406521 -380.407406521 Force two-norm initial, final = 0.062945 2.06163e-10 Force max component initial, final = 0.0465568 4.12313e-11 Final line search alpha, max atom move = 1 4.12313e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1119 | 2.1119 | 2.1119 | 0.0 | 90.13 Neigh | 0.0025687 | 0.0025687 | 0.0025687 | 0.0 | 0.11 Comm | 0.042422 | 0.042422 | 0.042422 | 0.0 | 1.81 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.0010269 | 0.0010269 | 0.0010269 | 0.0 | 0.04 Other | | 0.1852 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 81143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81143 -380.40224 -380.40224 3.4116794 -47.49794 22.564921 35.168058 -380.40224 0 81200 -380.40225 -380.40225 -4.1375568 -6.3719885 -2.2415856 -3.7990964 -380.40225 0 81300 -380.40225 -380.40225 -0.012161266 -0.0016603214 -0.0029898064 -0.031833669 -380.40225 0 81400 -380.40225 -380.40225 -0.0051710934 -0.012229603 -0.0034671516 0.00018347452 -380.40225 0 81414 -380.40225 -380.40225 -0.0007676494 -0.00088235364 0.0019092531 -0.0033298476 -380.40225 0 Loop time of 1.02371 on 1 procs for 271 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 = -380.402244927 -380.402251913 -380.402251913 Force two-norm initial, final = 0.0556825 7.02416e-06 Force max component initial, final = 0.0414861 2.90833e-06 Final line search alpha, max atom move = 1 2.90833e-06 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94687 | 0.94687 | 0.94687 | 0.0 | 92.49 Neigh | 0.0031338 | 0.0031338 | 0.0031338 | 0.0 | 0.31 Comm | 0.01103 | 0.01103 | 0.01103 | 0.0 | 1.08 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.04 Other | | 0.06224 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81414 -380.39772 -380.39772 2.7368901 -41.436171 19.391746 30.255095 -380.39772 0 81500 -380.39772 -380.39772 0.1594846 0.091016484 0.22996626 0.15747105 -380.39772 0 81587 -380.39772 -380.39772 -0.014272779 -0.017125338 -0.001486719 -0.02420628 -380.39772 0 Loop time of 0.722167 on 1 procs for 173 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 = -380.397718221 -380.397723727 -380.397723727 Force two-norm initial, final = 0.0482836 3.73014e-05 Force max component initial, final = 0.0361918 2.11423e-05 Final line search alpha, max atom move = 1 2.11423e-05 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65778 | 0.65778 | 0.65778 | 0.0 | 91.08 Neigh | 0.001925 | 0.001925 | 0.001925 | 0.0 | 0.27 Comm | 0.020216 | 0.020216 | 0.020216 | 0.0 | 2.80 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.03 Other | | 0.04198 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81587 -380.39384 -380.39384 2.4258955 -35.262091 16.508218 26.03156 -380.39384 0 81600 -380.39385 -380.39385 11.150326 15.807533 6.28746 11.355984 -380.39385 0 81700 -380.39385 -380.39385 0.1079092 0.1222267 0.12238137 0.079119529 -380.39385 0 81800 -380.39385 -380.39385 0.0082296338 0.015573001 0.0085827386 0.0005331613 -380.39385 0 81900 -380.39385 -380.39385 0.00046134048 0.00022314242 0.00067469398 0.00048618505 -380.39385 0 82000 -380.39385 -380.39385 -1.8012691e-08 -3.0884872e-07 -3.126639e-07 5.6747454e-07 -380.39385 0 82100 -380.39385 -380.39385 -3.1469873e-09 -2.5477075e-08 1.3975624e-08 2.0604896e-09 -380.39385 0 82149 -380.39385 -380.39385 8.7168771e-10 6.4352777e-10 1.721747e-09 2.4978837e-10 -380.39385 0 Loop time of 2.35857 on 1 procs for 562 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 = -380.393844768 -380.393849068 -380.393849068 Force two-norm initial, final = 0.0412637 2.62293e-12 Force max component initial, final = 0.0307994 1.50384e-12 Final line search alpha, max atom move = 1 1.50384e-12 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1264 | 2.1264 | 2.1264 | 0.0 | 90.16 Neigh | 0.0019219 | 0.0019219 | 0.0019219 | 0.0 | 0.08 Comm | 0.041763 | 0.041763 | 0.041763 | 0.0 | 1.77 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.03 Other | | 0.1875 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82149 -380.39065 -380.39065 2.1004593 -28.969837 13.568444 21.702771 -380.39065 0 82200 -380.39065 -380.39065 -0.023321028 0.008515715 -0.035944604 -0.042534194 -380.39065 0 82300 -380.39065 -380.39065 -0.021676651 -0.048420573 -0.0097005297 -0.00690885 -380.39065 0 82400 -380.39065 -380.39065 -0.022599457 -0.036236626 -0.021686394 -0.0098753504 -380.39065 0 82500 -380.39065 -380.39065 -0.0039889657 0.002760452 -0.0081898878 -0.0065374613 -380.39065 0 82600 -380.39065 -380.39065 2.321638e-06 1.2871131e-05 -7.4437941e-06 1.5375768e-06 -380.39065 0 82682 -380.39065 -380.39065 -7.1403425e-08 -3.5855103e-08 -5.2394526e-08 -1.2596065e-07 -380.39065 0 Loop time of 1.98801 on 1 procs for 533 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 = -380.390648119 -380.390651329 -380.390651329 Force two-norm initial, final = 0.0341033 3.50808e-10 Force max component initial, final = 0.0253036 1.10019e-10 Final line search alpha, max atom move = 1 1.10019e-10 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8074 | 1.8074 | 1.8074 | 0.0 | 90.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037508 | 0.037508 | 0.037508 | 0.0 | 1.89 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.04 Other | | 0.1423 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 82682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82682 -380.38815 -380.38815 1.6434081 -22.542595 10.543793 16.929026 -380.38815 0 82700 -380.38815 -380.38815 -0.43589566 -0.45122354 -0.40537744 -0.45108599 -380.38815 0 82800 -380.38815 -380.38815 -0.032564489 -0.035292956 -0.032980891 -0.029419619 -380.38815 0 82900 -380.38815 -380.38815 -0.0022396369 0.0066385068 -0.0069704787 -0.0063869388 -380.38815 0 83000 -380.38815 -380.38815 -0.00019801264 0.0006166469 -0.00085041008 -0.00036027474 -380.38815 0 83100 -380.38815 -380.38815 -1.2066382e-08 -1.5076389e-06 2.0057828e-06 -5.3434305e-07 -380.38815 0 83195 -380.38815 -380.38815 -1.0225343e-08 -1.2537377e-08 -8.429177e-09 -9.7094734e-09 -380.38815 0 Loop time of 1.42144 on 1 procs for 513 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 = -380.388147621 -380.388149893 -380.388149893 Force two-norm initial, final = 0.0266053 1.8949e-11 Force max component initial, final = 0.0196898 1.0951e-11 Final line search alpha, max atom move = 1 1.0951e-11 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3031 | 1.3031 | 1.3031 | 0.0 | 91.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019182 | 0.019182 | 0.019182 | 0.0 | 1.35 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.04 Other | | 0.09844 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83195 -380.38636 -380.38636 1.1518476 -16.086987 7.5116426 12.030887 -380.38636 0 83200 -380.38636 -380.38636 -1.1006384 -0.7943429 -0.78039874 -1.7271737 -380.38636 0 83300 -380.38636 -380.38636 -0.053349809 -0.045294691 -0.073203652 -0.041551085 -380.38636 0 83400 -380.38636 -380.38636 0.0030698251 -0.011898554 0.01453692 0.0065711092 -380.38636 0 83500 -380.38636 -380.38636 0.00046475762 0.00075226132 0.00022012197 0.00042188958 -380.38636 0 83600 -380.38636 -380.38636 2.6872169e-08 8.5721884e-08 -1.4206119e-07 1.3695581e-07 -380.38636 0 83617 -380.38636 -380.38636 -6.0685876e-08 -1.4540052e-07 1.9685723e-08 -5.6342834e-08 -380.38636 0 Loop time of 0.748111 on 1 procs for 422 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.386358386 -380.386359953 -380.386359953 Force two-norm initial, final = 0.0190463 1.41315e-10 Force max component initial, final = 0.0140512 1.27002e-10 Final line search alpha, max atom move = 1 1.27002e-10 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68132 | 0.68132 | 0.68132 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016078 | 0.016078 | 0.016078 | 0.0 | 2.15 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.07 Other | | 0.05007 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 83617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83617 -380.38529 -380.38529 0.64343828 -9.6204875 4.4399907 7.1108116 -380.38529 0 83700 -380.38529 -380.38529 -0.13603246 -0.27061337 0.5477585 -0.6852425 -380.38529 0 83800 -380.38529 -380.38529 -0.0015462363 -0.0011620458 -0.00090247575 -0.0025741873 -380.38529 0 83900 -380.38529 -380.38529 -0.0023928725 -0.0047066096 0.00088208949 -0.0033540974 -380.38529 0 84000 -380.38529 -380.38529 -0.00014773763 -0.00012502342 -0.00017122696 -0.00014696251 -380.38529 0 84100 -380.38529 -380.38529 -2.0444677e-09 -5.4525263e-08 2.7477352e-08 2.0914508e-08 -380.38529 0 84198 -380.38529 -380.38529 4.4489152e-09 8.571588e-09 4.3383995e-09 4.3675795e-10 -380.38529 0 Loop time of 1.7397 on 1 procs for 581 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 = -380.385291329 -380.385292413 -380.385292413 Force two-norm initial, final = 0.0115251 9.96388e-12 Force max component initial, final = 0.00840308 7.48697e-12 Final line search alpha, max atom move = 1 7.48697e-12 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5944 | 1.5944 | 1.5944 | 0.0 | 91.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03615 | 0.03615 | 0.03615 | 0.0 | 2.08 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.04 Other | | 0.1083 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84198 -380.38495 -380.38495 0.14895758 -3.1314756 1.4175802 2.1607682 -380.38495 0 84200 -380.38495 -380.38495 6.7242891 9.4643119 2.9569053 7.7516502 -380.38495 0 84300 -380.38495 -380.38495 0.12838586 0.12218886 0.15008307 0.11288566 -380.38495 0 84400 -380.38495 -380.38495 -0.12597826 -0.14131072 -0.15529818 -0.081325868 -380.38495 0 84500 -380.38495 -380.38495 0.026343989 0.037763443 0.01770182 0.023566704 -380.38495 0 84600 -380.38495 -380.38495 -0.00081793303 -0.0011176781 -0.00083183099 -0.00050428998 -380.38495 0 84700 -380.38495 -380.38495 -6.4334065e-07 -2.0995665e-06 -2.2551985e-06 2.424743e-06 -380.38495 0 84800 -380.38495 -380.38495 -2.0994419e-08 -3.0464539e-08 -2.9140387e-08 -3.3783308e-09 -380.38495 0 84900 -380.38495 -380.38495 -1.9267136e-09 1.0411234e-10 -1.0944154e-09 -4.7898376e-09 -380.38495 0 85000 -380.38495 -380.38495 8.3665582e-09 8.5378089e-09 2.3920238e-09 1.4169842e-08 -380.38495 0 85020 -380.38495 -380.38495 -9.5223593e-09 -9.0138904e-09 -9.3279251e-09 -1.0225262e-08 -380.38495 0 Loop time of 2.34154 on 1 procs for 822 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 = -380.384952937 -380.384953792 -380.384953792 Force two-norm initial, final = 0.00442974 1.45267e-11 Force max component initial, final = 0.00273521 8.93133e-12 Final line search alpha, max atom move = 1 8.93133e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1456 | 2.1456 | 2.1456 | 0.0 | 91.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03457 | 0.03457 | 0.03457 | 0.0 | 1.48 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 0.05 Other | | 0.16 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 85020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85020 -380.38535 -380.38535 -0.36101474 3.3430114 -1.6165857 -2.8094699 -380.38535 0 85100 -380.38535 -380.38535 -0.020573728 -0.26730958 -0.98894057 1.194529 -380.38535 0 85200 -380.38535 -380.38535 0.0069757211 0.019095889 -0.041255668 0.043086941 -380.38535 0 85300 -380.38535 -380.38535 -0.048320177 -0.009516545 -0.034522966 -0.10092102 -380.38535 0 85389 -380.38535 -380.38535 -9.3625168e-06 -0.00065635549 -0.00013831695 0.00076658489 -380.38535 0 Loop time of 0.782303 on 1 procs for 369 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 = -380.385345338 -380.385346197 -380.385346197 Force two-norm initial, final = 0.00486236 1.09927e-06 Force max component initial, final = 0.00291998 6.69581e-07 Final line search alpha, max atom move = 1 6.69581e-07 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70871 | 0.70871 | 0.70871 | 0.0 | 90.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015183 | 0.015183 | 0.015183 | 0.0 | 1.94 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.06 Other | | 0.05787 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85389 -380.38647 -380.38647 -0.88404093 9.8147119 -4.664486 -7.8023487 -380.38647 0 85400 -380.38647 -380.38647 0.28900214 -0.022148882 0.035532379 0.85362293 -380.38647 0 85500 -380.38647 -380.38647 0.0066243095 0.015312506 0.029266703 -0.024706281 -380.38647 0 85600 -380.38647 -380.38647 -0.010781397 0.0045825927 -0.0136869 -0.023239883 -380.38647 0 85700 -380.38647 -380.38647 0.0095495274 0.0042379063 0.01014236 0.014268316 -380.38647 0 85800 -380.38647 -380.38647 0.00037885915 0.00030814821 0.00043467609 0.00039375317 -380.38647 0 85900 -380.38647 -380.38647 -6.0835974e-08 -1.3294228e-07 -5.9024937e-09 -4.3663145e-08 -380.38647 0 86000 -380.38647 -380.38647 -6.609101e-11 6.7713737e-09 -1.0507293e-08 3.5376458e-09 -380.38647 0 86098 -380.38647 -380.38647 3.2835938e-08 7.6806816e-08 3.2241797e-08 -1.0540799e-08 -380.38647 0 Loop time of 1.82473 on 1 procs for 709 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 = -380.386466093 -380.386467216 -380.386467216 Force two-norm initial, final = 0.0120591 7.34987e-11 Force max component initial, final = 0.00857274 6.7087e-11 Final line search alpha, max atom move = 1 6.7087e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6491 | 1.6491 | 1.6491 | 0.0 | 90.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060422 | 0.060422 | 0.060422 | 0.0 | 3.31 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.05 Other | | 0.114 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 86098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86098 -380.38831 -380.38831 -1.3739021 16.271253 -7.7073101 -12.685649 -380.38831 0 86100 -380.38831 -380.38831 -2.3342103 -3.15257 -2.906881 -0.94317997 -380.38831 0 86200 -380.38831 -380.38831 0.50346367 -0.12885337 1.0793858 0.5598586 -380.38831 0 86300 -380.38831 -380.38831 -0.050798974 -0.3793485 0.24494318 -0.017991602 -380.38831 0 86400 -380.38831 -380.38831 0.010174994 -0.0016989066 0.014953967 0.017269921 -380.38831 0 86500 -380.38831 -380.38831 0.00026843396 -0.0040637248 -0.0067261802 0.011595207 -380.38831 0 86547 -380.38831 -380.38831 0.00021276316 0.0018559052 0.00052756216 -0.0017451779 -380.38831 0 Loop time of 1.38507 on 1 procs for 449 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.38830841 -380.388310035 -380.388310035 Force two-norm initial, final = 0.0195543 2.2889e-06 Force max component initial, final = 0.0142122 1.62103e-06 Final line search alpha, max atom move = 1 1.62103e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2716 | 1.2716 | 1.2716 | 0.0 | 91.81 Neigh | 0.0012841 | 0.0012841 | 0.0012841 | 0.0 | 0.09 Comm | 0.017982 | 0.017982 | 0.017982 | 0.0 | 1.30 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.04 Other | | 0.0935 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 86547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86547 -380.39086 -380.39086 -1.8652327 22.692091 -10.727907 -17.559882 -380.39086 0 86600 -380.39086 -380.39086 1.3088174 0.59683058 1.4048878 1.9247338 -380.39086 0 86700 -380.39086 -380.39086 0.11673753 -0.060651667 0.34435029 0.066513952 -380.39086 0 86800 -380.39086 -380.39086 0.23701268 0.20407211 0.48301968 0.023946242 -380.39086 0 86900 -380.39086 -380.39086 0.030413074 -0.45529176 0.4926783 0.053852687 -380.39086 0 87000 -380.39086 -380.39086 -0.00094095116 0.011668965 -0.065535378 0.05104356 -380.39086 0 87100 -380.39086 -380.39086 0.00074907595 0.0032200092 -0.00038910764 -0.00058367369 -380.39086 0 87200 -380.39086 -380.39086 0.00090115772 0.00023206356 0.0011480332 0.0013233764 -380.39086 0 87300 -380.39086 -380.39086 1.3676942e-05 -6.7649486e-05 0.00012621078 -1.7530464e-05 -380.39086 0 87400 -380.39086 -380.39086 -2.2865313e-08 -2.9011674e-08 -2.1569553e-08 -1.8014711e-08 -380.39086 0 87462 -380.39086 -380.39086 7.5457073e-09 -1.150693e-08 -3.1656629e-09 3.7309715e-08 -380.39086 0 Loop time of 2.73144 on 1 procs for 915 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 = -380.390861108 -380.390863463 -380.390863463 Force two-norm initial, final = 0.0270754 4.43436e-11 Force max component initial, final = 0.0198205 3.25886e-11 Final line search alpha, max atom move = 1 3.25886e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4555 | 2.4555 | 2.4555 | 0.0 | 89.90 Neigh | 0.002049 | 0.002049 | 0.002049 | 0.0 | 0.08 Comm | 0.057074 | 0.057074 | 0.057074 | 0.0 | 2.09 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.0012085 | 0.0012085 | 0.0012085 | 0.0 | 0.04 Other | | 0.2153 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87462 -380.39411 -380.39411 -2.3841329 29.028915 -13.777995 -22.403319 -380.39411 0 87500 -380.39411 -380.39411 0.87977685 0.25499927 1.4456784 0.93865289 -380.39411 0 87600 -380.39411 -380.39411 -0.03096421 0.024656105 -0.045649074 -0.071899662 -380.39411 0 87700 -380.39411 -380.39411 -0.1074776 0.037540073 -0.352624 -0.0073488535 -380.39411 0 87800 -380.39411 -380.39411 -0.0013614402 -0.0062800162 -0.002127718 0.0043234137 -380.39411 0 87900 -380.39411 -380.39411 -1.4247034e-05 -1.5134512e-05 -1.1617987e-05 -1.5988603e-05 -380.39411 0 88000 -380.39411 -380.39411 -1.9797808e-08 2.2485803e-08 -4.9489324e-08 -3.2389903e-08 -380.39411 0 88092 -380.39411 -380.39411 -7.232837e-09 -9.695114e-09 -4.9299026e-09 -7.0734945e-09 -380.39411 0 Loop time of 1.68385 on 1 procs for 630 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 = -380.394108693 -380.394112006 -380.394112006 Force two-norm initial, final = 0.0345583 1.15536e-11 Force max component initial, final = 0.0253553 8.46802e-12 Final line search alpha, max atom move = 1 8.46802e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5321 | 1.5321 | 1.5321 | 0.0 | 90.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047172 | 0.047172 | 0.047172 | 0.0 | 2.80 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.0010521 | 0.0010521 | 0.0010521 | 0.0 | 0.06 Other | | 0.1034 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 88092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88092 -380.39803 -380.39803 -2.8533547 35.311818 -16.770202 -27.10168 -380.39803 0 88100 -380.39803 -380.39803 0.079583447 -1.4252092 0.065888377 1.5980711 -380.39803 0 88200 -380.39804 -380.39804 -0.28016858 0.058545847 -0.70730492 -0.19174666 -380.39804 0 88300 -380.39804 -380.39804 -0.022838396 -0.042370437 -0.053064725 0.026919974 -380.39804 0 88400 -380.39804 -380.39804 -3.8596358e-06 0.00019231062 -0.00018388929 -2.0000229e-05 -380.39804 0 88500 -380.39804 -380.39804 2.364999e-06 2.2928855e-06 2.8359904e-06 1.9661211e-06 -380.39804 0 88600 -380.39804 -380.39804 -1.2810165e-08 -2.0097774e-08 -1.2353462e-08 -5.9792577e-09 -380.39804 0 88617 -380.39804 -380.39804 1.1319417e-09 1.6073509e-08 5.9347227e-09 -1.8612407e-08 -380.39804 0 Loop time of 1.72694 on 1 procs for 525 steps with 116 atoms 60.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.398031553 -380.398036008 -380.398036008 Force two-norm initial, final = 0.0419238 2.25724e-11 Force max component initial, final = 0.030843 1.62572e-11 Final line search alpha, max atom move = 1 1.62572e-11 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5691 | 1.5691 | 1.5691 | 0.0 | 90.86 Neigh | 0.002794 | 0.002794 | 0.002794 | 0.0 | 0.16 Comm | 0.022851 | 0.022851 | 0.022851 | 0.0 | 1.32 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.04 Other | | 0.1314 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 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 : 88617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88617 -380.40261 -380.40261 -3.4245365 41.423772 -19.855892 -31.84149 -380.40261 0 88700 -380.40261 -380.40261 -0.45453323 1.0554976 -1.5213719 -0.89772545 -380.40261 0 88800 -380.40261 -380.40261 0.0053100975 0.0066148012 0.0047477343 0.004567757 -380.40261 0 88900 -380.40261 -380.40261 0.002599202 0.0061613642 0.00047707768 0.0011591642 -380.40261 0 89000 -380.40261 -380.40261 -1.7498536e-06 -3.2545534e-05 -2.8763614e-05 5.6059587e-05 -380.40261 0 89100 -380.40261 -380.40261 2.7993706e-08 -4.286568e-08 6.5673487e-08 6.117331e-08 -380.40261 0 89142 -380.40261 -380.40261 1.1884752e-09 1.8036442e-09 -1.325902e-09 3.0876835e-09 -380.40261 0 Loop time of 2.05792 on 1 procs for 525 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.402606022 -380.402611838 -380.402611838 Force two-norm initial, final = 0.0492344 4.62212e-12 Force max component initial, final = 0.0361813 2.69695e-12 Final line search alpha, max atom move = 1 2.69695e-12 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9251 | 1.9251 | 1.9251 | 0.0 | 93.54 Neigh | 0.013312 | 0.013312 | 0.013312 | 0.0 | 0.65 Comm | 0.022453 | 0.022453 | 0.022453 | 0.0 | 1.09 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.03 Other | | 0.09629 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 89142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89142 -380.4078 -380.4078 -3.9077452 47.373424 -22.843634 -36.253026 -380.4078 0 89200 -380.40781 -380.40781 -0.073558991 -0.054381585 -0.24078836 0.074492976 -380.40781 0 89300 -380.40781 -380.40781 0.001112548 -0.54385378 0.86590097 -0.31870954 -380.40781 0 89400 -380.40781 -380.40781 -0.23854024 -0.31838147 -0.18537179 -0.21186747 -380.40781 0 89500 -380.40781 -380.40781 -0.00090158426 -0.0046064836 -0.0025523815 0.0044541123 -380.40781 0 89600 -380.40781 -380.40781 -0.00017293912 -0.00017364343 -0.00024171649 -0.00010345744 -380.40781 0 89700 -380.40781 -380.40781 -3.7559747e-08 -3.0792696e-07 8.4133811e-08 1.1111391e-07 -380.40781 0 89800 -380.40781 -380.40781 5.9156753e-09 2.323766e-08 2.7087098e-10 -5.7615051e-09 -380.40781 0 89835 -380.40781 -380.40781 -9.1412246e-09 -1.1286191e-08 -3.7826426e-09 -1.235484e-08 -380.40781 0 Loop time of 2.08448 on 1 procs for 693 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 = -380.407804877 -380.407812133 -380.407812133 Force two-norm initial, final = 0.0562413 1.53947e-11 Force max component initial, final = 0.0413777 1.07914e-11 Final line search alpha, max atom move = 1 1.07914e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9204 | 1.9204 | 1.9204 | 0.0 | 92.13 Neigh | 0.0025349 | 0.0025349 | 0.0025349 | 0.0 | 0.12 Comm | 0.038596 | 0.038596 | 0.038596 | 0.0 | 1.85 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.04 Other | | 0.122 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 89835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89835 -380.4136 -380.4136 -4.3076806 53.094088 -25.739675 -40.277456 -380.4136 0 89900 -380.41361 -380.41361 3.2156118 2.1622183 5.9572743 1.5273429 -380.41361 0 90000 -380.41361 -380.41361 -0.641029 0.28436538 -0.23213398 -1.9753184 -380.41361 0 90100 -380.41361 -380.41361 -0.12427389 -0.20249805 -0.18017505 0.009851441 -380.41361 0 90200 -380.41361 -380.41361 -0.034800914 -0.040619163 -0.023416996 -0.040366583 -380.41361 0 90300 -380.41361 -380.41361 0.00096308382 0.0004384107 0.0011676021 0.0012832387 -380.41361 0 90306 -380.41361 -380.41361 0.00054169357 0.00041056316 0.0018259664 -0.00061144884 -380.41361 0 Loop time of 1.23216 on 1 procs for 471 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 = -380.413597227 -380.413605958 -380.413605958 Force two-norm initial, final = 0.0628698 1.72696e-06 Force max component initial, final = 0.046374 1.59486e-06 Final line search alpha, max atom move = 1 1.59486e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0795 | 1.0795 | 1.0795 | 0.0 | 87.61 Neigh | 0.0072174 | 0.0072174 | 0.0072174 | 0.0 | 0.59 Comm | 0.042351 | 0.042351 | 0.042351 | 0.0 | 3.44 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.05 Other | | 0.1024 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 90306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90306 -380.41995 -380.41995 -4.7361795 58.554873 -28.598407 -44.165005 -380.41995 0 90400 -380.41996 -380.41996 0.10589837 0.40658346 -0.19377058 0.10488222 -380.41996 0 90500 -380.41996 -380.41996 -0.063421259 -0.0081763771 0.017563145 -0.19965055 -380.41996 0 90523 -380.41996 -380.41996 0.073561867 0.065339676 0.09491553 0.060430394 -380.41996 0 Loop time of 0.809025 on 1 procs for 217 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 = -380.419948835 -380.419959159 -380.419959159 Force two-norm initial, final = 0.0692538 0.000125181 Force max component initial, final = 0.0511432 8.2902e-05 Final line search alpha, max atom move = 1 8.2902e-05 Iterations, force evaluations = 217 434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71875 | 0.71875 | 0.71875 | 0.0 | 88.84 Neigh | 0.0061641 | 0.0061641 | 0.0061641 | 0.0 | 0.76 Comm | 0.0091114 | 0.0091114 | 0.0091114 | 0.0 | 1.13 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.04 Other | | 0.07467 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90523 -380.42682 -380.42682 -5.3976067 63.673769 -31.510286 -48.356304 -380.42682 0 90600 -380.42683 -380.42683 0.11819454 -0.42848413 1.1730637 -0.38999601 -380.42683 0 90700 -380.42683 -380.42683 -0.013499121 -0.056981895 0.076953412 -0.06046888 -380.42683 0 90800 -380.42683 -380.42683 -0.046235407 -0.061339665 -0.040990506 -0.036376051 -380.42683 0 90900 -380.42683 -380.42683 -1.6291605e-06 7.3520691e-05 1.4391172e-05 -9.2799345e-05 -380.42683 0 91000 -380.42683 -380.42683 -1.1551768e-08 -2.3454129e-08 -2.5925884e-09 -8.6085871e-09 -380.42683 0 91062 -380.42683 -380.42683 1.1637943e-08 1.1644973e-09 5.698938e-09 2.8050395e-08 -380.42683 0 Loop time of 1.30862 on 1 procs for 539 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 = -380.426822496 -380.426834712 -380.426834712 Force two-norm initial, final = 0.0755973 2.53932e-11 Force max component initial, final = 0.0556136 2.45002e-11 Final line search alpha, max atom move = 1 2.45002e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2051 | 1.2051 | 1.2051 | 0.0 | 92.09 Neigh | 0.0059793 | 0.0059793 | 0.0059793 | 0.0 | 0.46 Comm | 0.021023 | 0.021023 | 0.021023 | 0.0 | 1.61 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.05 Other | | 0.07569 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91062 -380.43418 -380.43418 -6.4042026 68.176451 -34.690575 -52.698484 -380.43418 0 91100 -380.43419 -380.43419 -1.8749994 3.1055763 -4.2946244 -4.43595 -380.43419 0 91200 -380.43419 -380.43419 0.098164192 0.096025873 0.11709598 0.081370718 -380.43419 0 91300 -380.43419 -380.43419 0.0015960229 0.0038073352 -0.00066831906 0.0016490525 -380.43419 0 91400 -380.43419 -380.43419 8.6217666e-07 -1.933687e-07 6.3257832e-06 -3.5458846e-06 -380.43419 0 91500 -380.43419 -380.43419 6.3158977e-09 -1.0581212e-09 -5.6592105e-08 7.659792e-08 -380.43419 0 91516 -380.43419 -380.43419 4.8250327e-09 8.7696243e-09 2.1744152e-09 3.5310586e-09 -380.43419 0 Loop time of 0.94625 on 1 procs for 454 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 = -380.434179149 -380.434193241 -380.434193241 Force two-norm initial, final = 0.0817133 9.65896e-12 Force max component initial, final = 0.0595458 7.65903e-12 Final line search alpha, max atom move = 1 7.65903e-12 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84851 | 0.84851 | 0.84851 | 0.0 | 89.67 Neigh | 0.008302 | 0.008302 | 0.008302 | 0.0 | 0.88 Comm | 0.018034 | 0.018034 | 0.018034 | 0.0 | 1.91 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.06 Other | | 0.07074 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 91516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91516 -380.44198 -380.44198 -7.4894599 72.126057 -37.728533 -56.865904 -380.44198 0 91600 -380.44199 -380.44199 -0.13176852 -0.13338074 0.50490688 -0.76683168 -380.44199 0 91700 -380.44199 -380.44199 0.23475184 0.10224169 0.35549379 0.24652004 -380.44199 0 91800 -380.44199 -380.44199 0.00091416196 0.0036680449 0.0010973672 -0.0020229262 -380.44199 0 91900 -380.44199 -380.44199 -3.128654e-07 -2.047699e-05 2.0816033e-05 -1.2776392e-06 -380.44199 0 92000 -380.44199 -380.44199 3.6059064e-10 4.9422316e-08 5.4664134e-09 -5.3806958e-08 -380.44199 0 92061 -380.44199 -380.44199 9.6849714e-10 -1.4630386e-10 8.4583483e-10 2.2059604e-09 -380.44199 0 Loop time of 1.18759 on 1 procs for 545 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 = -380.441977542 -380.441993481 -380.441993481 Force two-norm initial, final = 0.0873512 2.90696e-12 Force max component initial, final = 0.0629948 1.92673e-12 Final line search alpha, max atom move = 1 1.92673e-12 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0469 | 1.0469 | 1.0469 | 0.0 | 88.15 Neigh | 0.0066783 | 0.0066783 | 0.0066783 | 0.0 | 0.56 Comm | 0.036684 | 0.036684 | 0.036684 | 0.0 | 3.09 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.05 Other | | 0.09657 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 92061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92061 -380.45018 -380.45018 -8.7892482 75.325421 -40.763726 -60.92944 -380.45018 0 92100 -380.45019 -380.45019 10.394377 14.716316 6.9832971 9.4835168 -380.45019 0 92200 -380.45019 -380.45019 -0.44224325 -0.70436399 -0.18440224 -0.43796351 -380.45019 0 92300 -380.45019 -380.45019 -0.097435455 -0.10098831 -0.17318091 -0.018137149 -380.45019 0 92400 -380.45019 -380.45019 0.00028158523 0.00032593519 6.7599809e-05 0.00045122067 -380.45019 0 92433 -380.45019 -380.45019 -0.00015863462 -0.00013385397 -7.841746e-05 -0.00026363242 -380.45019 0 Loop time of 1.30673 on 1 procs for 372 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.45017512 -380.450192882 -380.450192882 Force two-norm initial, final = 0.0924738 3.0392e-07 Force max component initial, final = 0.0657884 2.3026e-07 Final line search alpha, max atom move = 1 2.3026e-07 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1657 | 1.1657 | 1.1657 | 0.0 | 89.21 Neigh | 0.0055017 | 0.0055017 | 0.0055017 | 0.0 | 0.42 Comm | 0.016175 | 0.016175 | 0.016175 | 0.0 | 1.24 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.04 Other | | 0.1188 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 92433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92433 -380.45873 -380.45873 -10.28263 77.638884 -43.783301 -64.703472 -380.45873 0 92500 -380.45875 -380.45875 0.088483167 0.47466559 0.37646992 -0.58568601 -380.45875 0 92600 -380.45875 -380.45875 0.31967785 0.5422436 0.11334981 0.30344013 -380.45875 0 92700 -380.45875 -380.45875 0.02463322 0.015876021 0.028379104 0.029644535 -380.45875 0 92800 -380.45875 -380.45875 -6.2581992e-06 6.4263727e-05 -0.00014320269 6.0164363e-05 -380.45875 0 92900 -380.45875 -380.45875 -2.7214667e-08 -3.1001434e-07 -4.0361297e-07 6.3198331e-07 -380.45875 0 92936 -380.45875 -380.45875 7.7821744e-09 8.7458835e-08 1.6136783e-08 -8.0249095e-08 -380.45875 0 Loop time of 1.45012 on 1 procs for 503 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 = -380.458728705 -380.458748265 -380.458748265 Force two-norm initial, final = 0.0969129 1.06561e-10 Force max component initial, final = 0.0678081 7.63796e-11 Final line search alpha, max atom move = 1 7.63796e-11 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3395 | 1.3395 | 1.3395 | 0.0 | 92.37 Neigh | 0.01842 | 0.01842 | 0.01842 | 0.0 | 1.27 Comm | 0.021507 | 0.021507 | 0.021507 | 0.0 | 1.48 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.04 Other | | 0.06996 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 92936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92936 -380.4676 -380.4676 -12.115115 78.909559 -46.830831 -68.424072 -380.4676 0 93000 -380.46762 -380.46762 2.8261037 2.1506264 3.4957254 2.8319593 -380.46762 0 93100 -380.46762 -380.46762 0.10901884 0.091571487 0.12808433 0.1074007 -380.46762 0 93200 -380.46762 -380.46762 -0.013070689 -0.012911167 -0.032331664 0.0060307632 -380.46762 0 93291 -380.46762 -380.46762 -0.011268838 -0.011248725 -0.010819819 -0.011737971 -380.46762 0 Loop time of 1.36696 on 1 procs for 355 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 = -380.467595187 -380.467616533 -380.467616533 Force two-norm initial, final = 0.100732 1.7085e-05 Force max component initial, final = 0.068917 1.02518e-05 Final line search alpha, max atom move = 1 1.02518e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2073 | 1.2073 | 1.2073 | 0.0 | 88.32 Neigh | 0.024721 | 0.024721 | 0.024721 | 0.0 | 1.81 Comm | 0.028042 | 0.028042 | 0.028042 | 0.0 | 2.05 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.00 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.04 Other | | 0.1063 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 93291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93291 -380.47673 -380.47673 -14.329911 78.879616 -49.888463 -71.980884 -380.47673 0 93300 -380.47675 -380.47675 -8.5867774 -3.2570198 -12.946857 -9.5564556 -380.47675 0 93400 -380.47676 -380.47676 -0.094684985 -0.096499245 -0.093683265 -0.093872444 -380.47676 0 93500 -380.47676 -380.47676 0.13545657 0.11656044 0.15020141 0.13960785 -380.47676 0 93600 -380.47676 -380.47676 0.0019874876 0.04504705 -0.025883356 -0.013201231 -380.47676 0 93667 -380.47676 -380.47676 -0.0043172194 -0.0045697967 -0.0040154082 -0.0043664535 -380.47676 0 Loop time of 1.20265 on 1 procs for 376 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.476732539 -380.476755611 -380.476755611 Force two-norm initial, final = 0.103752 8.15139e-06 Force max component initial, final = 0.0688899 3.99076e-06 Final line search alpha, max atom move = 1 3.99076e-06 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1105 | 1.1105 | 1.1105 | 0.0 | 92.34 Neigh | 0.0064549 | 0.0064549 | 0.0064549 | 0.0 | 0.54 Comm | 0.016548 | 0.016548 | 0.016548 | 0.0 | 1.38 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.04 Other | | 0.06851 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 93667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93667 -380.4861 -380.4861 -17.040442 77.398221 -52.936092 -75.583455 -380.4861 0 93700 -380.48612 -380.48612 -1.907977 -1.6403461 -4.0906732 0.0070883698 -380.48612 0 93800 -380.48613 -380.48613 -0.24631085 0.43252156 -0.12625675 -1.0451974 -380.48613 0 93900 -380.48613 -380.48613 -0.27611793 -0.465751 -0.15600251 -0.20660029 -380.48613 0 94000 -380.48613 -380.48613 -0.20673168 -0.27734302 -0.049399039 -0.29345299 -380.48613 0 94100 -380.48613 -380.48613 0.00014886027 0.0002967841 -0.0001921446 0.00034194129 -380.48613 0 94200 -380.48613 -380.48613 7.8149833e-07 -6.3940724e-06 1.0544502e-06 7.6841172e-06 -380.48613 0 94300 -380.48613 -380.48613 -1.883187e-07 6.2908737e-07 -1.0208516e-06 -1.7319185e-07 -380.48613 0 94360 -380.48613 -380.48613 5.214965e-09 3.5481373e-09 7.4074531e-09 4.6893045e-09 -380.48613 0 Loop time of 2.58189 on 1 procs for 693 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 = -380.486100527 -380.486125345 -380.486125345 Force two-norm initial, final = 0.106057 9.64681e-12 Force max component initial, final = 0.067595 6.46931e-12 Final line search alpha, max atom move = 1 6.46931e-12 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3218 | 2.3218 | 2.3218 | 0.0 | 89.93 Neigh | 0.013758 | 0.013758 | 0.013758 | 0.0 | 0.53 Comm | 0.041854 | 0.041854 | 0.041854 | 0.0 | 1.62 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.04 Other | | 0.2033 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 94360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94360 -380.49566 -380.49566 -20.347487 74.202206 -56.059276 -79.18539 -380.49566 0 94400 -380.49569 -380.49569 0.29133025 -4.8585946 4.0181179 1.7144675 -380.49569 0 94500 -380.49569 -380.49569 -0.23819494 -0.027492608 -0.50043887 -0.18665334 -380.49569 0 94522 -380.49569 -380.49569 -0.041664939 -0.035247526 -0.047028561 -0.042718731 -380.49569 0 Loop time of 0.702834 on 1 procs for 162 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 = -380.495662019 -380.495688576 -380.495688576 Force two-norm initial, final = 0.107611 8.25135e-05 Force max component initial, final = 0.0691546 4.10717e-05 Final line search alpha, max atom move = 1 4.10717e-05 Iterations, force evaluations = 162 324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62838 | 0.62838 | 0.62838 | 0.0 | 89.41 Neigh | 0.026381 | 0.026381 | 0.026381 | 0.0 | 3.75 Comm | 0.0077829 | 0.0077829 | 0.0077829 | 0.0 | 1.11 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.04 Other | | 0.03995 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 94522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94522 -380.50538 -380.50538 -24.444907 68.98604 -59.371547 -82.949215 -380.50538 0 94600 -380.50541 -380.50541 0.35224696 1.4823774 0.68329908 -1.1089356 -380.50541 0 94700 -380.50541 -380.50541 0.14532908 0.31729542 0.21836015 -0.099668335 -380.50541 0 94800 -380.50541 -380.50541 0.023830528 0.11821538 0.009355159 -0.056078958 -380.50541 0 94900 -380.50541 -380.50541 0.0022004595 0.0038007567 -0.00099518177 0.0037958036 -380.50541 0 94997 -380.50541 -380.50541 -1.2969814e-07 -2.2594585e-08 -3.4347329e-07 -2.3026532e-08 -380.50541 0 Loop time of 1.87315 on 1 procs for 475 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 = -380.505384045 -380.505412399 -380.505412399 Force two-norm initial, final = 0.108566 5.47582e-10 Force max component initial, final = 0.0724402 2.99961e-10 Final line search alpha, max atom move = 1 2.99961e-10 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6807 | 1.6807 | 1.6807 | 0.0 | 89.72 Neigh | 0.037534 | 0.037534 | 0.037534 | 0.0 | 2.00 Comm | 0.035725 | 0.035725 | 0.035725 | 0.0 | 1.91 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.03 Other | | 0.1185 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 94997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94997 -380.51524 -380.51524 -29.400231 61.496568 -62.749928 -86.947332 -380.51524 0 95000 -380.51524 -380.51524 3.8592502 -12.321348 17.398951 6.500148 -380.51524 0 95100 -380.51527 -380.51527 0.51779028 0.86982609 0.19163799 0.49190676 -380.51527 0 95200 -380.51527 -380.51527 0.0099917082 -0.060182634 0.025825701 0.064332058 -380.51527 0 95300 -380.51527 -380.51527 -0.0032662878 0.0028187328 -0.0084680253 -0.0041495709 -380.51527 0 95400 -380.51527 -380.51527 6.91287e-07 -1.9944683e-05 1.6792852e-05 5.2256922e-06 -380.51527 0 95492 -380.51527 -380.51527 -1.2093216e-09 -8.4620837e-09 1.2388174e-09 3.5953013e-09 -380.51527 0 Loop time of 1.25462 on 1 procs for 495 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 = -380.515238987 -380.515269457 -380.515269457 Force two-norm initial, final = 0.109071 9.32103e-12 Force max component initial, final = 0.0759302 7.38929e-12 Final line search alpha, max atom move = 1 7.38929e-12 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1046 | 1.1046 | 1.1046 | 0.0 | 88.04 Neigh | 0.040012 | 0.040012 | 0.040012 | 0.0 | 3.19 Comm | 0.020903 | 0.020903 | 0.020903 | 0.0 | 1.67 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.05 Other | | 0.08833 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 95492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95492 -380.52521 -380.52521 -35.368339 51.323564 -66.317907 -91.110672 -380.52521 0 95500 -380.52523 -380.52523 -6.6783846 -19.686033 4.5446922 -4.8938133 -380.52523 0 95600 -380.52524 -380.52524 -2.5364888 -2.6619292 -3.0039846 -1.9435525 -380.52524 0 95700 -380.52524 -380.52524 -0.12726258 -0.16650469 -0.14527516 -0.0700079 -380.52524 0 95800 -380.52524 -380.52524 -0.0045565951 -0.017392937 -0.010768876 0.014492028 -380.52524 0 95900 -380.52524 -380.52524 0.00041113334 0.0014909567 0.00041533763 -0.00067289435 -380.52524 0 96000 -380.52524 -380.52524 -5.4763677e-08 -7.2870373e-07 -3.7662693e-07 9.4103963e-07 -380.52524 0 96100 -380.52524 -380.52524 -4.9330576e-08 4.8238793e-09 -3.543953e-08 -1.1737608e-07 -380.52524 0 96132 -380.52524 -380.52524 -6.3644288e-09 -2.2457676e-09 -5.7362862e-09 -1.1111233e-08 -380.52524 0 Loop time of 1.57785 on 1 procs for 640 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 = -380.52520688 -380.525239682 -380.525239682 Force two-norm initial, final = 0.10938 1.27183e-11 Force max component initial, final = 0.079564 9.70324e-12 Final line search alpha, max atom move = 1 9.70324e-12 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4253 | 1.4253 | 1.4253 | 0.0 | 90.33 Neigh | 0.02199 | 0.02199 | 0.02199 | 0.0 | 1.39 Comm | 0.028698 | 0.028698 | 0.028698 | 0.0 | 1.82 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.05 Other | | 0.1009 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5939 ave 5939 max 5939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 96132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96132 -380.53528 -380.53528 -42.081886 39.195163 -70.101315 -95.339507 -380.53528 0 96200 -380.53531 -380.53531 0.25539451 5.6472103 -2.0430849 -2.8379418 -380.53531 0 96300 -380.53531 -380.53531 -0.42105349 -0.6765982 0.8032761 -1.3898384 -380.53531 0 96400 -380.53531 -380.53531 -0.49746412 -0.57443243 -0.29383017 -0.62412977 -380.53531 0 96500 -380.53531 -380.53531 -0.007061398 -0.0057766457 -0.01093842 -0.0044691277 -380.53531 0 96600 -380.53531 -380.53531 0.00034614237 0.0018451953 0.0042179642 -0.0050247324 -380.53531 0 96700 -380.53531 -380.53531 0.00031814798 0.00022615022 0.00055660816 0.00017168556 -380.53531 0 96800 -380.53531 -380.53531 2.4459658e-05 2.0210953e-05 -1.0649429e-05 6.3817452e-05 -380.53531 0 96900 -380.53531 -380.53531 -1.7759758e-07 -7.1457664e-07 4.3096314e-07 -2.4917925e-07 -380.53531 0 96964 -380.53531 -380.53531 8.2203854e-10 -1.5240461e-09 -2.0909156e-09 6.0810773e-09 -380.53531 0 Loop time of 2.96815 on 1 procs for 832 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 = -380.535275389 -380.53531058 -380.53531058 Force two-norm initial, final = 0.110228 8.45357e-12 Force max component initial, final = 0.0832544 5.31032e-12 Final line search alpha, max atom move = 1 5.31032e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7434 | 2.7434 | 2.7434 | 0.0 | 92.43 Neigh | 0.0098031 | 0.0098031 | 0.0098031 | 0.0 | 0.33 Comm | 0.035904 | 0.035904 | 0.035904 | 0.0 | 1.21 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0011363 | 0.0011363 | 0.0011363 | 0.0 | 0.04 Other | | 0.1777 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35838 ave 35838 max 35838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35838 Ave neighs/atom = 308.948 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 : 96964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96964 -380.54543 -380.54543 -48.542822 27.152373 -73.765475 -99.015366 -380.54543 0 97000 -380.54547 -380.54547 -12.038725 -16.030618 -15.51384 -4.5717183 -380.54547 0 97100 -380.54547 -380.54547 0.016766997 0.28510546 -0.25109996 0.016295489 -380.54547 0 97200 -380.54547 -380.54547 0.16014778 0.29594298 -0.039906613 0.22440697 -380.54547 0 97300 -380.54547 -380.54547 -0.0097494824 0.0091959615 -0.0014869727 -0.036957436 -380.54547 0 97349 -380.54547 -380.54547 -0.00072459328 0.0048990653 0.0069012211 -0.013974066 -380.54547 0 Loop time of 1.51309 on 1 procs for 385 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 = -380.545434183 -380.545471433 -380.545471433 Force two-norm initial, final = 0.11186 1.43265e-05 Force max component initial, final = 0.0864615 1.22024e-05 Final line search alpha, max atom move = 1 1.22024e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3982 | 1.3982 | 1.3982 | 0.0 | 92.41 Neigh | 0.030063 | 0.030063 | 0.030063 | 0.0 | 1.99 Comm | 0.017045 | 0.017045 | 0.017045 | 0.0 | 1.13 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.03 Other | | 0.0672 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 97349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97349 -380.55567 -380.55567 -54.835598 15.151783 -77.411717 -102.24686 -380.55567 0 97400 -380.55571 -380.55571 -8.3621967 -10.862498 -4.382241 -9.8418516 -380.55571 0 97500 -380.55571 -380.55571 -0.4026532 -1.3380038 0.23053145 -0.10048727 -380.55571 0 97600 -380.55571 -380.55571 -1.4637639 -1.2677078 -0.80823354 -2.3153504 -380.55571 0 97700 -380.55571 -380.55571 -0.42617614 -0.59637014 -0.27320175 -0.40895652 -380.55571 0 97795 -380.55571 -380.55571 0.0075440132 0.010798932 0.008536862 0.0032962459 -380.55571 0 Loop time of 1.39894 on 1 procs for 446 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 = -380.555671135 -380.555709931 -380.555709931 Force two-norm initial, final = 0.114292 1.37767e-05 Force max component initial, final = 0.0892799 9.42874e-06 Final line search alpha, max atom move = 1 9.42874e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.265 | 1.265 | 1.265 | 0.0 | 90.42 Neigh | 0.024146 | 0.024146 | 0.024146 | 0.0 | 1.73 Comm | 0.020142 | 0.020142 | 0.020142 | 0.0 | 1.44 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.04 Other | | 0.08897 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5931 ave 5931 max 5931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35846 ave 35846 max 35846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35846 Ave neighs/atom = 309.017 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 : 97795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97795 -380.56597 -380.56597 -61.05566 2.8912504 -81.092178 -104.96605 -380.56597 0 97800 -380.566 -380.566 -41.678174 -10.438272 -77.040797 -37.555452 -380.566 0 97900 -380.56601 -380.56601 -0.55138294 0.28794424 -2.8774182 0.93532508 -380.56601 0 98000 -380.56601 -380.56601 -0.13452503 -0.10646942 0.017209764 -0.31431543 -380.56601 0 98100 -380.56601 -380.56601 -0.043241117 -0.07546546 -0.014468794 -0.039789097 -380.56601 0 98200 -380.56601 -380.56601 -4.8096269e-05 0.00010162902 -0.00015803772 -8.7880102e-05 -380.56601 0 98300 -380.56601 -380.56601 -6.7393495e-06 -2.7165415e-06 -5.2747427e-06 -1.2226764e-05 -380.56601 0 98400 -380.56601 -380.56601 -5.0844017e-08 -3.6810857e-08 -2.6708388e-07 1.5136269e-07 -380.56601 0 98412 -380.56601 -380.56601 -1.2320639e-07 -1.7047454e-07 -7.8620788e-08 -1.2052383e-07 -380.56601 0 Loop time of 2.01537 on 1 procs for 617 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 = -380.565973426 -380.566013361 -380.566013361 Force two-norm initial, final = 0.117417 2.55068e-10 Force max component initial, final = 0.0916504 1.48839e-10 Final line search alpha, max atom move = 1 1.48839e-10 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7683 | 1.7683 | 1.7683 | 0.0 | 87.74 Neigh | 0.053618 | 0.053618 | 0.053618 | 0.0 | 2.66 Comm | 0.043155 | 0.043155 | 0.043155 | 0.0 | 2.14 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.04 Other | | 0.1494 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35854 ave 35854 max 35854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35854 Ave neighs/atom = 309.086 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 : 98412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98412 -380.57633 -380.57633 -66.307923 -7.8066233 -84.620077 -106.49707 -380.57633 0 98500 -380.57637 -380.57637 0.22088356 0.02823234 0.78614511 -0.15172678 -380.57637 0 98600 -380.57637 -380.57637 -0.0029653814 -0.032566115 -0.017829437 0.041499408 -380.57637 0 98700 -380.57637 -380.57637 -0.001256509 -0.0014348325 8.4063738e-05 -0.0024187582 -380.57637 0 98800 -380.57637 -380.57637 -3.192451e-05 -3.1356507e-08 -1.0017754e-05 -8.5724419e-05 -380.57637 0 98900 -380.57637 -380.57637 8.5771485e-09 -1.6364837e-11 5.0856835e-08 -2.5109025e-08 -380.57637 0 98955 -380.57637 -380.57637 -1.6782053e-08 -4.3356688e-08 -4.0542384e-09 -2.9352317e-09 -380.57637 0 Loop time of 1.43022 on 1 procs for 543 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 = -380.576325782 -380.576365875 -380.576365875 Force two-norm initial, final = 0.120528 3.83139e-11 Force max component initial, final = 0.092983 3.78524e-11 Final line search alpha, max atom move = 1 3.78524e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2804 | 1.2804 | 1.2804 | 0.0 | 89.53 Neigh | 0.019672 | 0.019672 | 0.019672 | 0.0 | 1.38 Comm | 0.023454 | 0.023454 | 0.023454 | 0.0 | 1.64 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.05 Other | | 0.1059 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35862 ave 35862 max 35862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35862 Ave neighs/atom = 309.155 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 : 98955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98955 -380.5867 -380.5867 -69.872418 -15.634575 -87.668858 -106.31382 -380.5867 0 99000 -380.58674 -380.58674 -4.0662981 -6.0496293 -5.0584766 -1.0907885 -380.58674 0 99100 -380.58674 -380.58674 0.074445846 0.10406513 -0.0071782245 0.12645063 -380.58674 0 99200 -380.58674 -380.58674 -0.0010210771 -0.002661019 -0.0010953303 0.00069311793 -380.58674 0 99300 -380.58674 -380.58674 -0.00016019304 -0.00019705723 -0.00013509866 -0.00014842323 -380.58674 0 99398 -380.58674 -380.58674 1.0179085e-07 1.3271751e-07 8.6076876e-08 8.6578162e-08 -380.58674 0 Loop time of 1.30141 on 1 procs for 443 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 = -380.586702667 -380.586741404 -380.586741404 Force two-norm initial, final = 0.122588 1.7345e-10 Force max component initial, final = 0.0928185 1.15863e-10 Final line search alpha, max atom move = 1 1.15863e-10 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1755 | 1.1755 | 1.1755 | 0.0 | 90.32 Neigh | 0.022442 | 0.022442 | 0.022442 | 0.0 | 1.72 Comm | 0.018976 | 0.018976 | 0.018976 | 0.0 | 1.46 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.04 Other | | 0.08385 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 99398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99398 -380.59707 -380.59707 -72.328187 -21.189093 -90.552073 -105.2434 -380.59707 0 99400 -380.59707 -380.59707 0.19044284 -11.125385 -0.50412116 12.200835 -380.59707 0 99500 -380.5971 -380.5971 1.1433082 0.5903065 0.94625362 1.8933645 -380.5971 0 99600 -380.5971 -380.5971 -0.010664862 0.099963807 -0.15885343 0.02689504 -380.5971 0 99700 -380.5971 -380.5971 0.22902203 0.32246421 0.1696608 0.19494109 -380.5971 0 99800 -380.5971 -380.5971 0.020980138 0.016359179 0.014071007 0.032510229 -380.5971 0 99900 -380.5971 -380.5971 -7.4590849e-06 -5.1289985e-05 2.0170442e-05 8.7422891e-06 -380.5971 0 100000 -380.5971 -380.5971 -6.1893556e-07 -1.2069302e-06 4.0745432e-07 -1.0573308e-06 -380.5971 0 100100 -380.5971 -380.5971 -3.402426e-09 4.0483684e-09 -1.0279405e-08 -3.9762416e-09 -380.5971 0 100105 -380.5971 -380.5971 -3.4173835e-09 -6.0976913e-09 -2.4160944e-09 -1.7383647e-09 -380.5971 0 Loop time of 2.28075 on 1 procs for 707 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 = -380.597067387 -380.597104472 -380.597104472 Force two-norm initial, final = 0.12404 6.47466e-12 Force max component initial, final = 0.0918793 5.32305e-12 Final line search alpha, max atom move = 1 5.32305e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0304 | 2.0304 | 2.0304 | 0.0 | 89.02 Neigh | 0.011345 | 0.011345 | 0.011345 | 0.0 | 0.50 Comm | 0.031289 | 0.031289 | 0.031289 | 0.0 | 1.37 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.04 Other | | 0.2066 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 100105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100105 -380.60738 -380.60738 -73.357892 -24.560985 -92.916927 -102.59576 -380.60738 0 100200 -380.60741 -380.60741 -1.5655392 -7.9965263 -3.7969715 7.0968802 -380.60741 0 100300 -380.60741 -380.60741 -0.024605116 -0.062102457 0.21659415 -0.22830704 -380.60741 0 100400 -380.60741 -380.60741 0.11515293 0.10836776 0.072086365 0.16500467 -380.60741 0 100500 -380.60741 -380.60741 -0.013256082 0.0031377294 -0.05394992 0.011043944 -380.60741 0 100600 -380.60741 -380.60741 -0.0009559688 -0.00073165082 -0.00087867076 -0.0012575848 -380.60741 0 100601 -380.60741 -380.60741 0.00063419616 0.0029239728 0.001428597 -0.0024499814 -380.60741 0 Loop time of 1.95267 on 1 procs for 496 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 = -380.607377328 -380.607411664 -380.607411664 Force two-norm initial, final = 0.124033 3.58249e-06 Force max component initial, final = 0.0895633 2.55239e-06 Final line search alpha, max atom move = 1 2.55239e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7765 | 1.7765 | 1.7765 | 0.0 | 90.98 Neigh | 0.006834 | 0.006834 | 0.006834 | 0.0 | 0.35 Comm | 0.033589 | 0.033589 | 0.033589 | 0.0 | 1.72 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.03 Other | | 0.1349 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 100601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100601 -380.61758 -380.61758 -73.312548 -25.960695 -95.039652 -98.937298 -380.61758 0 100700 -380.61761 -380.61761 -0.25550187 0.76994363 0.10533374 -1.641783 -380.61761 0 100800 -380.61761 -380.61761 -0.72063979 -0.076553503 -0.3437526 -1.7416133 -380.61761 0 100900 -380.61761 -380.61761 -0.26285746 -0.26902733 -0.32097436 -0.19857069 -380.61761 0 101000 -380.61761 -380.61761 -0.013261157 0.077331329 -0.019546672 -0.097568127 -380.61761 0 101100 -380.61761 -380.61761 -8.4007915e-05 -0.0014345427 -0.00023046254 0.0014129814 -380.61761 0 101200 -380.61761 -380.61761 5.5277369e-05 5.6321172e-05 2.9578082e-05 7.9932853e-05 -380.61761 0 101300 -380.61761 -380.61761 6.5909093e-10 -1.4722549e-07 1.3116309e-06 -1.1624282e-06 -380.61761 0 101400 -380.61761 -380.61761 -6.1793397e-09 -1.3139232e-08 -4.6907572e-09 -7.0802955e-10 -380.61761 0 101500 -380.61761 -380.61761 -7.0491465e-09 -9.0751259e-09 -8.6368965e-09 -3.4354171e-09 -380.61761 0 101514 -380.61761 -380.61761 1.3266874e-09 5.5245414e-10 6.1451407e-10 2.813094e-09 -380.61761 0 Loop time of 2.41865 on 1 procs for 913 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 = -380.617582787 -380.617613515 -380.617613515 Force two-norm initial, final = 0.123059 3.00384e-12 Force max component initial, final = 0.0863651 2.45558e-12 Final line search alpha, max atom move = 1 2.45558e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1947 | 2.1947 | 2.1947 | 0.0 | 90.74 Neigh | 0.022695 | 0.022695 | 0.022695 | 0.0 | 0.94 Comm | 0.038505 | 0.038505 | 0.038505 | 0.0 | 1.59 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.01 Modify | 0.0011861 | 0.0011861 | 0.0011861 | 0.0 | 0.05 Other | | 0.1613 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 101514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101514 -380.62763 -380.62763 -72.558755 -25.789385 -96.999843 -94.887036 -380.62763 0 101600 -380.62766 -380.62766 -0.236257 -0.22866533 -0.085341394 -0.39476428 -380.62766 0 101700 -380.62766 -380.62766 -0.0012016172 -0.0026134728 -0.00098093423 -1.0444748e-05 -380.62766 0 101800 -380.62766 -380.62766 -2.2087391e-05 -2.4517717e-05 -2.4199541e-05 -1.7544916e-05 -380.62766 0 101893 -380.62766 -380.62766 -6.6898166e-08 -2.8597092e-08 -1.1376729e-08 -1.6072068e-07 -380.62766 0 Loop time of 0.862636 on 1 procs for 379 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 = -380.627628833 -380.627656114 -380.627656114 Force two-norm initial, final = 0.121607 4.38015e-10 Force max component initial, final = 0.0846695 1.40287e-10 Final line search alpha, max atom move = 1 1.40287e-10 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.765 | 0.765 | 0.765 | 0.0 | 88.68 Neigh | 0.022922 | 0.022922 | 0.022922 | 0.0 | 2.66 Comm | 0.016314 | 0.016314 | 0.016314 | 0.0 | 1.89 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.06 Other | | 0.05782 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35858 ave 35858 max 35858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35858 Ave neighs/atom = 309.121 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 : 101893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101893 -380.63746 -380.63746 -71.169935 -24.436899 -98.586283 -90.486622 -380.63746 0 101900 -380.63748 -380.63748 1.1800568 -2.7291284 7.0689394 -0.79964062 -380.63748 0 102000 -380.63748 -380.63748 -0.32925021 1.5022342 -0.0043493306 -2.4856355 -380.63748 0 102100 -380.63748 -380.63748 0.021795793 0.035611683 0.023322877 0.0064528188 -380.63748 0 102200 -380.63748 -380.63748 0.0028809067 0.0065454982 -7.6775271e-05 0.0021739972 -380.63748 0 102300 -380.63748 -380.63748 -5.3870096e-08 -6.9617614e-06 -6.9877355e-06 1.3787887e-05 -380.63748 0 102400 -380.63748 -380.63748 -1.3482219e-09 -1.5322513e-08 1.3982784e-09 9.8795692e-09 -380.63748 0 102499 -380.63748 -380.63748 -3.3315586e-09 -9.6676138e-10 -4.7224026e-12 -9.023192e-09 -380.63748 0 Loop time of 1.70071 on 1 procs for 606 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 = -380.637459787 -380.637483579 -380.637483579 Force two-norm initial, final = 0.119649 9.56648e-12 Force max component initial, final = 0.08605 7.87562e-12 Final line search alpha, max atom move = 1 7.87562e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4979 | 1.4979 | 1.4979 | 0.0 | 88.08 Neigh | 0.015391 | 0.015391 | 0.015391 | 0.0 | 0.90 Comm | 0.026409 | 0.026409 | 0.026409 | 0.0 | 1.55 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.04 Other | | 0.1601 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 102499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102499 -380.64702 -380.64702 -69.063136 -21.88201 -99.842462 -85.464936 -380.64702 0 102500 -380.64702 -380.64702 13.200897 42.312688 -8.6410086 5.931012 -380.64702 0 102600 -380.64704 -380.64704 -0.49625779 -2.196642 2.2380084 -1.5301398 -380.64704 0 102700 -380.64704 -380.64704 0.024463897 -0.085479385 -0.059928487 0.21879956 -380.64704 0 102800 -380.64704 -380.64704 0.010172313 -0.055633558 0.034984647 0.051165851 -380.64704 0 102900 -380.64704 -380.64704 0.0056675837 -0.0026438451 0.00095407895 0.018692517 -380.64704 0 103000 -380.64704 -380.64704 -2.1444189e-07 -1.6171874e-06 4.4778692e-06 -3.5040075e-06 -380.64704 0 103067 -380.64704 -380.64704 -6.2008802e-08 -4.7271682e-08 -2.6053653e-08 -1.1270107e-07 -380.64704 0 Loop time of 1.3506 on 1 procs for 568 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 = -380.647019879 -380.647040666 -380.647040666 Force two-norm initial, final = 0.117074 1.11877e-10 Force max component initial, final = 0.0871423 9.83629e-11 Final line search alpha, max atom move = 1 9.83629e-11 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2241 | 1.2241 | 1.2241 | 0.0 | 90.63 Neigh | 0.0060573 | 0.0060573 | 0.0060573 | 0.0 | 0.45 Comm | 0.045064 | 0.045064 | 0.045064 | 0.0 | 3.34 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.05 Other | | 0.07452 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 103067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103067 -380.65626 -380.65626 -66.482791 -18.5497 -100.64971 -80.248967 -380.65626 0 103100 -380.65627 -380.65627 -0.74921503 -3.8621255 0.10423206 1.5102483 -380.65627 0 103200 -380.65627 -380.65627 0.01123692 -0.081646485 0.20908642 -0.093729175 -380.65627 0 103300 -380.65627 -380.65627 -0.00096489535 0.0043446304 -0.012550561 0.0053112449 -380.65627 0 103400 -380.65627 -380.65627 -3.1048073e-05 -3.0214839e-05 -0.00010481352 4.1884144e-05 -380.65627 0 103500 -380.65627 -380.65627 -1.2138056e-08 1.6250524e-08 -5.1312391e-08 -1.3522999e-09 -380.65627 0 103600 -380.65627 -380.65627 -3.214908e-09 -1.8769114e-08 1.3565159e-08 -4.4407691e-09 -380.65627 0 103608 -380.65627 -380.65627 -1.5360724e-09 -2.025551e-09 -1.1163789e-09 -1.4662872e-09 -380.65627 0 Loop time of 1.30266 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 = -380.656256076 -380.656273928 -380.656273928 Force two-norm initial, final = 0.114174 3.69579e-12 Force max component initial, final = 0.0878428 1.76771e-12 Final line search alpha, max atom move = 1 1.76771e-12 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1643 | 1.1643 | 1.1643 | 0.0 | 89.38 Neigh | 0.0065157 | 0.0065157 | 0.0065157 | 0.0 | 0.50 Comm | 0.023921 | 0.023921 | 0.023921 | 0.0 | 1.84 Output | 0.016328 | 0.016328 | 0.016328 | 0.0 | 1.25 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.06 Other | | 0.09086 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 Neighbor list builds = 8 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 : 103608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103608 -380.66512 -380.66512 -63.625069 -14.494172 -101.20903 -75.172008 -380.66512 0 103700 -380.66513 -380.66513 -0.48025565 3.8228708 -5.6982867 0.43464892 -380.66513 0 103800 -380.66513 -380.66513 0.816352 0.60284695 1.2496895 0.59651954 -380.66513 0 103900 -380.66513 -380.66513 0.40816678 0.12473407 0.64104153 0.45872475 -380.66513 0 104000 -380.66513 -380.66513 -0.0064792684 -0.0080370875 0.040063934 -0.051464651 -380.66513 0 104100 -380.66513 -380.66513 0.00059107431 0.00066166836 0.00093040994 0.00018114463 -380.66513 0 104200 -380.66513 -380.66513 3.4142933e-06 1.1198951e-05 -5.6019129e-06 4.6458416e-06 -380.66513 0 104300 -380.66513 -380.66513 -2.1987793e-08 -1.457041e-07 1.5627405e-07 -7.6533327e-08 -380.66513 0 104400 -380.66513 -380.66513 -5.2826303e-08 -6.9059197e-08 -4.1520449e-08 -4.7899263e-08 -380.66513 0 Loop time of 1.81337 on 1 procs for 792 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 = -380.665117421 -380.665132802 -380.665132802 Force two-norm initial, final = 0.111314 8.19512e-11 Force max component initial, final = 0.088327 6.02655e-11 Final line search alpha, max atom move = 1 6.02655e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.66 | 1.66 | 1.66 | 0.0 | 91.54 Neigh | 0.0038366 | 0.0038366 | 0.0038366 | 0.0 | 0.21 Comm | 0.030078 | 0.030078 | 0.030078 | 0.0 | 1.66 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.05 Other | | 0.1184 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 104400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104400 -380.67356 -380.67356 -60.429467 -9.891167 -101.41867 -69.978565 -380.67356 0 104500 -380.67357 -380.67357 -0.96040557 -1.3897275 -0.65896611 -0.83252311 -380.67357 0 104600 -380.67357 -380.67357 0.30265018 0.1303346 0.28329229 0.49432364 -380.67357 0 104641 -380.67357 -380.67357 0.00074167986 -0.0043919801 -0.05154492 0.05816194 -380.67357 0 Loop time of 0.433635 on 1 procs for 241 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 = -380.67355699 -380.673570248 -380.673570248 Force two-norm initial, final = 0.108348 6.81953e-05 Force max component initial, final = 0.0885063 5.07557e-05 Final line search alpha, max atom move = 1 5.07557e-05 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3955 | 0.3955 | 0.3955 | 0.0 | 91.21 Neigh | 0.0012851 | 0.0012851 | 0.0012851 | 0.0 | 0.30 Comm | 0.0090346 | 0.0090346 | 0.0090346 | 0.0 | 2.08 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.06 Other | | 0.0275 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35866 ave 35866 max 35866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35866 Ave neighs/atom = 309.19 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 : 104641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104641 -380.68153 -380.68153 -57.012659 -4.7344252 -101.4073 -64.896249 -380.68153 0 104700 -380.68154 -380.68154 -1.409103 -2.5787402 -2.1500837 0.50151498 -380.68154 0 104800 -380.68154 -380.68154 -1.2008511 -1.1385617 -1.2661124 -1.1978792 -380.68154 0 104900 -380.68154 -380.68154 0.21828653 0.17098088 0.22929253 0.25458618 -380.68154 0 105000 -380.68154 -380.68154 0.14936065 0.12591404 0.17214603 0.1500219 -380.68154 0 105100 -380.68154 -380.68154 1.036355e-06 -3.0928009e-05 -3.0277936e-05 6.431501e-05 -380.68154 0 105200 -380.68154 -380.68154 4.9353594e-08 7.7002945e-07 1.1054683e-06 -1.7274369e-06 -380.68154 0 105300 -380.68154 -380.68154 1.429104e-09 -2.3637075e-10 5.8830101e-10 3.9353819e-09 -380.68154 0 105336 -380.68154 -380.68154 -1.7886927e-09 1.2923885e-09 1.1961258e-09 -7.8545924e-09 -380.68154 0 Loop time of 2.33043 on 1 procs for 695 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 = -380.681531589 -380.68154304 -380.68154304 Force two-norm initial, final = 0.105541 8.63497e-12 Force max component initial, final = 0.0884928 6.85413e-12 Final line search alpha, max atom move = 1 6.85413e-12 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1754 | 2.1754 | 2.1754 | 0.0 | 93.35 Neigh | 0.003988 | 0.003988 | 0.003988 | 0.0 | 0.17 Comm | 0.056821 | 0.056821 | 0.056821 | 0.0 | 2.44 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.04 Other | | 0.09313 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 105336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105336 -380.689 -380.689 -53.27963 0.75705356 -100.8784 -59.717542 -380.689 0 105400 -380.68901 -380.68901 -0.65238669 -4.613046 -0.88767948 3.5435654 -380.68901 0 105500 -380.68901 -380.68901 0.00078093551 0.00052912426 -0.0062144724 0.0080281547 -380.68901 0 105600 -380.68901 -380.68901 0.00018730025 0.00025254117 -0.00093988616 0.0012492457 -380.68901 0 105700 -380.68901 -380.68901 2.0876276e-07 -1.6371788e-06 5.5481907e-06 -3.2847237e-06 -380.68901 0 105780 -380.68901 -380.68901 -9.7595739e-09 -1.5579037e-08 -8.7845355e-09 -4.9151494e-09 -380.68901 0 Loop time of 1.33802 on 1 procs for 444 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 = -380.689001644 -380.689011654 -380.689011654 Force two-norm initial, final = 0.102625 1.8975e-11 Force max component initial, final = 0.088028 1.35936e-11 Final line search alpha, max atom move = 1 1.35936e-11 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2077 | 1.2077 | 1.2077 | 0.0 | 90.26 Neigh | 0.0050361 | 0.0050361 | 0.0050361 | 0.0 | 0.38 Comm | 0.018015 | 0.018015 | 0.018015 | 0.0 | 1.35 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.04 Other | | 0.1065 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 105780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105780 -380.69593 -380.69593 -49.319801 6.642862 -100.06281 -54.539459 -380.69593 0 105800 -380.69594 -380.69594 -3.2216413 -2.2293404 -3.9266875 -3.508896 -380.69594 0 105900 -380.69594 -380.69594 0.027845036 -0.47745927 0.26722956 0.29376482 -380.69594 0 106000 -380.69594 -380.69594 -0.0086554391 -0.0052500771 -0.011444178 -0.0092720619 -380.69594 0 106100 -380.69594 -380.69594 -4.877235e-06 -7.423548e-06 -8.8178112e-06 1.6096543e-06 -380.69594 0 106200 -380.69594 -380.69594 -1.8602693e-09 -8.3399934e-09 1.5288029e-09 1.2303828e-09 -380.69594 0 106275 -380.69594 -380.69594 4.0651651e-09 3.3250061e-08 5.9427145e-09 -2.6997281e-08 -380.69594 0 Loop time of 1.63443 on 1 procs for 495 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 = -380.695932146 -380.695940821 -380.695940821 Force two-norm initial, final = 0.0998755 3.85411e-11 Force max component initial, final = 0.0873132 2.90116e-11 Final line search alpha, max atom move = 1 2.90116e-11 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4351 | 1.4351 | 1.4351 | 0.0 | 87.80 Neigh | 0.0028868 | 0.0028868 | 0.0028868 | 0.0 | 0.18 Comm | 0.020175 | 0.020175 | 0.020175 | 0.0 | 1.23 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.04 Other | | 0.1755 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 106275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106275 -380.70229 -380.70229 -45.287337 12.976921 -99.16458 -49.674351 -380.70229 0 106300 -380.7023 -380.7023 -3.048008 -2.4626678 -1.3990698 -5.2822865 -380.7023 0 106400 -380.7023 -380.7023 1.4418333 1.3639417 1.079983 1.8815751 -380.7023 0 106500 -380.7023 -380.7023 -0.12699397 -0.28753547 -0.3197337 0.22628726 -380.7023 0 106600 -380.7023 -380.7023 0.15543028 0.18021035 0.12017931 0.16590118 -380.7023 0 106700 -380.7023 -380.7023 0.00049750584 0.0035819039 -0.0047648328 0.0026754464 -380.7023 0 106800 -380.7023 -380.7023 -1.0412143e-06 -1.5378518e-05 1.260308e-05 -3.482041e-07 -380.7023 0 106900 -380.7023 -380.7023 3.1177053e-09 -4.3532426e-10 4.3837979e-09 5.4046423e-09 -380.7023 0 106923 -380.7023 -380.7023 -3.9313282e-09 -1.5291555e-08 -5.3783659e-09 8.8759365e-09 -380.7023 0 Loop time of 1.72378 on 1 procs for 648 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 = -380.702291203 -380.702298886 -380.702298886 Force two-norm initial, final = 0.0976563 1.62905e-11 Force max component initial, final = 0.0865266 1.33419e-11 Final line search alpha, max atom move = 1 1.33419e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5504 | 1.5504 | 1.5504 | 0.0 | 89.94 Neigh | 0.0060771 | 0.0060771 | 0.0060771 | 0.0 | 0.35 Comm | 0.064384 | 0.064384 | 0.064384 | 0.0 | 3.74 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.05 Other | | 0.102 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35890 ave 35890 max 35890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35890 Ave neighs/atom = 309.397 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 : 106923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106923 -380.70805 -380.70805 -40.825507 19.59494 -97.793202 -44.27826 -380.70805 0 107000 -380.70806 -380.70806 0.45899049 -0.38663555 0.92895081 0.83465623 -380.70806 0 107100 -380.70806 -380.70806 0.25841228 0.3707994 0.22992974 0.17450769 -380.70806 0 107200 -380.70806 -380.70806 -0.00022896615 -0.00069697393 0.0016817772 -0.0016717017 -380.70806 0 107300 -380.70806 -380.70806 -1.0400803e-07 -1.3308751e-07 -3.4322949e-07 1.6429292e-07 -380.70806 0 107400 -380.70806 -380.70806 -2.1947059e-07 -1.5893951e-07 -3.0765998e-07 -1.9181227e-07 -380.70806 0 107468 -380.70806 -380.70806 -8.1207759e-09 -4.3556192e-09 -1.2074076e-08 -7.9326322e-09 -380.70806 0 Loop time of 1.16732 on 1 procs for 545 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 = -380.708050842 -380.708057724 -380.708057724 Force two-norm initial, final = 0.0953888 1.35614e-11 Force max component initial, final = 0.0853275 1.05353e-11 Final line search alpha, max atom move = 1 1.05353e-11 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0258 | 1.0258 | 1.0258 | 0.0 | 87.87 Neigh | 0.0019851 | 0.0019851 | 0.0019851 | 0.0 | 0.17 Comm | 0.02339 | 0.02339 | 0.02339 | 0.0 | 2.00 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.06 Other | | 0.1154 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107468 -380.71319 -380.71319 -36.191626 26.458267 -96.182816 -38.850331 -380.71319 0 107500 -380.71319 -380.71319 0.18327692 0.8649615 1.2911622 -1.6062929 -380.71319 0 107600 -380.71319 -380.71319 -0.013027719 0.10061167 -0.038290692 -0.10140414 -380.71319 0 107700 -380.71319 -380.71319 -0.0040546384 0.0063817993 -0.0043795078 -0.014166207 -380.71319 0 107800 -380.71319 -380.71319 7.1137527e-07 1.059175e-05 1.6394498e-05 -2.4852123e-05 -380.71319 0 107900 -380.71319 -380.71319 5.7447318e-08 7.1962859e-08 7.6780933e-08 2.3598163e-08 -380.71319 0 108000 -380.71319 -380.71319 1.0215723e-08 4.0567174e-08 -8.9425047e-09 -9.7749859e-10 -380.71319 0 108014 -380.71319 -380.71319 2.9714893e-09 1.5094019e-09 6.7569423e-09 6.4812369e-10 -380.71319 0 Loop time of 1.2188 on 1 procs for 546 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 = -380.713186837 -380.713192881 -380.713192881 Force two-norm initial, final = 0.093541 6.7776e-12 Force max component initial, final = 0.0839201 5.89566e-12 Final line search alpha, max atom move = 1 5.89566e-12 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1196 | 1.1196 | 1.1196 | 0.0 | 91.86 Neigh | 0.0012379 | 0.0012379 | 0.0012379 | 0.0 | 0.10 Comm | 0.023145 | 0.023145 | 0.023145 | 0.0 | 1.90 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.06 Other | | 0.07399 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 108014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108014 -380.71768 -380.71768 -31.72313 33.416752 -94.504051 -34.082091 -380.71768 0 108100 -380.71768 -380.71768 -0.17945548 -0.31107337 -0.18998321 -0.037309849 -380.71768 0 108200 -380.71768 -380.71768 0.0075677756 -0.046586166 0.052304987 0.016984505 -380.71768 0 108300 -380.71768 -380.71768 0.044711092 0.052297322 -0.0060394215 0.087875376 -380.71768 0 108400 -380.71768 -380.71768 3.1065801e-05 -0.0015473939 0.00055523889 0.0010853524 -380.71768 0 108500 -380.71768 -380.71768 3.7184922e-07 -8.8139292e-07 1.7273533e-06 2.6958727e-07 -380.71768 0 108600 -380.71768 -380.71768 2.5370236e-09 -8.5510938e-09 2.4401733e-09 1.3721991e-08 -380.71768 0 108643 -380.71768 -380.71768 -9.5241186e-10 -7.15306e-10 -1.6692529e-09 -4.7267669e-10 -380.71768 0 Loop time of 1.92263 on 1 procs for 629 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 = -380.717677233 -380.717682716 -380.717682716 Force two-norm initial, final = 0.0924818 4.1708e-12 Force max component initial, final = 0.0824534 1.45645e-12 Final line search alpha, max atom move = 1 1.45645e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7233 | 1.7233 | 1.7233 | 0.0 | 89.63 Neigh | 0.0019979 | 0.0019979 | 0.0019979 | 0.0 | 0.10 Comm | 0.044611 | 0.044611 | 0.044611 | 0.0 | 2.32 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.04 Other | | 0.1518 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 108643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108643 -380.7215 -380.7215 -27.031098 40.601762 -92.652862 -29.042193 -380.7215 0 108700 -380.72151 -380.72151 -0.35555137 -1.7482922 0.71155593 -0.029917799 -380.72151 0 108800 -380.72151 -380.72151 -0.030370805 -0.1793734 -0.038250299 0.12651129 -380.72151 0 108900 -380.72151 -380.72151 -0.05000648 -0.027856276 -0.055810479 -0.066352686 -380.72151 0 109000 -380.72151 -380.72151 -0.033846511 -0.094433793 0.015508797 -0.022614538 -380.72151 0 109100 -380.72151 -380.72151 -0.0023681696 0.0013622372 -0.0036500484 -0.0048166976 -380.72151 0 109200 -380.72151 -380.72151 -4.7758074e-05 -4.9517385e-05 -5.0542419e-05 -4.3214418e-05 -380.72151 0 109300 -380.72151 -380.72151 2.3889364e-07 -8.5092012e-07 8.3532788e-07 7.3227318e-07 -380.72151 0 109400 -380.72151 -380.72151 3.9919188e-08 2.2959619e-08 3.2211852e-08 6.4586094e-08 -380.72151 0 109500 -380.72151 -380.72151 8.5512557e-09 8.9874143e-09 1.1635962e-08 5.0303912e-09 -380.72151 0 109511 -380.72151 -380.72151 2.1220594e-09 4.5386299e-09 1.378107e-09 4.494414e-10 -380.72151 0 Loop time of 2.39794 on 1 procs for 868 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 = -380.721503201 -380.721508386 -380.721508386 Force two-norm initial, final = 0.0919105 4.45478e-12 Force max component initial, final = 0.0808366 3.95956e-12 Final line search alpha, max atom move = 1 3.95956e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2064 | 2.2064 | 2.2064 | 0.0 | 92.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048829 | 0.048829 | 0.048829 | 0.0 | 2.04 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.0010178 | 0.0010178 | 0.0010178 | 0.0 | 0.04 Other | | 0.1415 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35882 ave 35882 max 35882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35882 Ave neighs/atom = 309.328 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 : 109511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109511 -380.72465 -380.72465 -22.281265 47.708316 -90.506572 -24.045539 -380.72465 0 109600 -380.72465 -380.72465 -0.14495049 -0.58819339 -0.024579667 0.17792158 -380.72465 0 109641 -380.72465 -380.72465 -0.085955475 -0.092036163 -0.078832728 -0.086997534 -380.72465 0 Loop time of 0.237715 on 1 procs for 130 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 = -380.724648857 -380.724653743 -380.724653743 Force two-norm initial, final = 0.0917593 0.000141161 Force max component initial, final = 0.0789626 8.02921e-05 Final line search alpha, max atom move = 1 8.02921e-05 Iterations, force evaluations = 130 260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21662 | 0.21662 | 0.21662 | 0.0 | 91.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050251 | 0.0050251 | 0.0050251 | 0.0 | 2.11 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.01 Modify | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.06 Other | | 0.01589 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 109641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109641 -380.7271 -380.7271 -17.20572 54.949001 -88.188605 -18.377556 -380.7271 0 109700 -380.7271 -380.7271 1.5540444 2.2783614 2.9746162 -0.59084456 -380.7271 0 109800 -380.7271 -380.7271 -1.1738362 -0.995805 -1.0074324 -1.518271 -380.7271 0 109900 -380.7271 -380.7271 0.047821675 0.016588107 0.056662033 0.070214887 -380.7271 0 110000 -380.7271 -380.7271 0.0021810787 0.0050859734 -0.00074453782 0.0022018004 -380.7271 0 110100 -380.7271 -380.7271 9.4549207e-07 9.1410307e-07 1.1384196e-06 7.8395359e-07 -380.7271 0 110200 -380.7271 -380.7271 -3.4595164e-09 6.7185757e-09 -5.6017187e-09 -1.1495406e-08 -380.7271 0 110300 -380.7271 -380.7271 9.1249342e-10 -1.5942191e-09 6.0039925e-09 -1.6722932e-09 -380.7271 0 110336 -380.7271 -380.7271 1.3381844e-09 -1.5637092e-10 2.0616809e-09 2.1092433e-09 -380.7271 0 Loop time of 1.46677 on 1 procs for 695 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 = -380.727099846 -380.727104478 -380.727104478 Force two-norm initial, final = 0.0921033 2.97777e-12 Force max component initial, final = 0.0769392 1.84017e-12 Final line search alpha, max atom move = 1 1.84017e-12 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3263 | 1.3263 | 1.3263 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026698 | 0.026698 | 0.026698 | 0.0 | 1.82 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.06 Other | | 0.1128 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 110336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110336 -380.72884 -380.72884 -12.092789 62.258356 -85.602356 -12.934367 -380.72884 0 110400 -380.72885 -380.72885 -0.35377182 0.082314618 -1.2368563 0.093226235 -380.72885 0 110500 -380.72885 -380.72885 -0.18665783 -0.55312265 0.67602586 -0.6828767 -380.72885 0 110600 -380.72885 -380.72885 0.30737043 0.40126051 0.10377228 0.41707851 -380.72885 0 110700 -380.72885 -380.72885 -0.018805653 -0.034782639 -0.023122837 0.0014885153 -380.72885 0 110800 -380.72885 -380.72885 -0.0016447422 2.1683832e-05 -0.0092715571 0.0043156466 -380.72885 0 110900 -380.72885 -380.72885 -5.2569478e-05 -3.219484e-05 -0.00019249519 6.698159e-05 -380.72885 0 111000 -380.72885 -380.72885 -9.5945777e-05 -0.0001583133 -3.2307824e-05 -9.7216208e-05 -380.72885 0 111100 -380.72885 -380.72885 -6.1953056e-08 -5.4665571e-08 -3.9443786e-08 -9.1749811e-08 -380.72885 0 111132 -380.72885 -380.72885 1.2224245e-08 -5.8261543e-09 5.8987064e-09 3.6600183e-08 -380.72885 0 Loop time of 2.36837 on 1 procs for 796 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 = -380.728844061 -380.728848656 -380.728848656 Force two-norm initial, final = 0.0930666 5.13056e-11 Force max component initial, final = 0.074682 3.19309e-11 Final line search alpha, max atom move = 1 3.19309e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1576 | 2.1576 | 2.1576 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089237 | 0.089237 | 0.089237 | 0.0 | 3.77 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.04 Other | | 0.1204 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 111132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111132 -380.72987 -380.72987 -6.8320822 69.35249 -82.831097 -7.0176389 -380.72987 0 111200 -380.72988 -380.72988 0.28974184 0.16212378 0.55477907 0.15232267 -380.72988 0 111300 -380.72988 -380.72988 -0.053466883 0.037807209 -0.043160997 -0.15504686 -380.72988 0 111400 -380.72988 -380.72988 7.1426988e-05 0.00055023441 0.00015393244 -0.00048988589 -380.72988 0 111500 -380.72988 -380.72988 1.502595e-07 7.855723e-06 -6.4464441e-06 -9.5850038e-07 -380.72988 0 111568 -380.72988 -380.72988 -3.3331068e-09 4.9147668e-09 2.0842946e-09 -1.6998382e-08 -380.72988 0 Loop time of 0.892044 on 1 procs for 436 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 = -380.729871046 -380.729875605 -380.729875605 Force two-norm initial, final = 0.0944718 3.06056e-11 Force max component initial, final = 0.0722637 1.48297e-11 Final line search alpha, max atom move = 1 1.48297e-11 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82234 | 0.82234 | 0.82234 | 0.0 | 92.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017071 | 0.017071 | 0.017071 | 0.0 | 1.91 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.06 Other | | 0.052 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 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 : 111568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111568 -380.73017 -380.73017 -1.958122 76.200236 -80.220631 -1.8539713 -380.73017 0 111600 -380.73018 -380.73018 0.065314801 0.25300274 -0.17721672 0.12015839 -380.73018 0 111700 -380.73018 -380.73018 0.012976103 0.024286351 0.037762372 -0.023120414 -380.73018 0 111800 -380.73018 -380.73018 0.010651789 0.016985744 -0.038156988 0.053126612 -380.73018 0 111900 -380.73018 -380.73018 0.022744341 0.01416835 0.035302686 0.018761987 -380.73018 0 112000 -380.73018 -380.73018 0.00014777967 -5.6572903e-05 0.00089260209 -0.00039269017 -380.73018 0 112100 -380.73018 -380.73018 8.2027659e-06 7.9226329e-06 1.1009515e-05 5.6761495e-06 -380.73018 0 112200 -380.73018 -380.73018 1.9672427e-08 9.4080041e-08 -1.4190528e-07 1.0684252e-07 -380.73018 0 112300 -380.73018 -380.73018 -1.612033e-09 -1.6614778e-09 -3.2809921e-09 1.0637073e-10 -380.73018 0 112382 -380.73018 -380.73018 -2.2641058e-10 1.5624169e-09 -2.4213646e-09 1.7971595e-10 -380.73018 0 Loop time of 1.94183 on 1 procs for 814 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.730171291 -380.730176065 -380.730176065 Force two-norm initial, final = 0.0965642 3.09559e-12 Force max component initial, final = 0.069986 2.11257e-12 Final line search alpha, max atom move = 1 2.11257e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7449 | 1.7449 | 1.7449 | 0.0 | 89.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050697 | 0.050697 | 0.050697 | 0.0 | 2.61 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.05 Other | | 0.1451 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5920 ave 5920 max 5920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35894 ave 35894 max 35894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35894 Ave neighs/atom = 309.431 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:04:34 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.63909 3.63909 3.63909 Created orthogonal box = (0 0 0) to (4.45695 2.57322 121.86) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9426 5.14644 6.30308 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 1 1 26 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) = 4.409 | 4.409 | 4.409 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -379.83007 -379.83007 -276.56572 -1671.0623 -1671.0623 2512.4275 -379.83007 0 100 -379.97553 -379.97553 234.8653 69.330522 69.330522 565.93486 -379.97553 0 200 -379.98341 -379.98341 -154.18511 -232.16406 -232.16406 1.7727869 -379.98341 0 300 -379.98618 -379.98618 -105.09313 -166.42832 -166.42832 17.577253 -379.98618 0 400 -379.98944 -379.98944 -6.0786012 -6.9699735 23.946455 -35.212285 -379.98944 0 500 -379.99132 -379.99132 0.73988386 -1.6568103 5.1980948 -1.3216329 -379.99132 0 600 -380.4365 -380.4365 1473.1596 392.80111 3977.061 49.616582 -380.4365 0 700 -380.74984 -380.74984 97.036773 -152.67614 -55.747502 499.53396 -380.74984 0 800 -380.78039 -380.78039 -66.913712 206.73233 496.11444 -903.58791 -380.78039 0 900 -380.79593 -380.79593 240.86228 170.49054 173.21515 378.88114 -380.79593 0 1000 -380.80074 -380.80074 146.6956 250.40217 258.69036 -69.005739 -380.80074 0 1100 -380.80406 -380.80406 -23.138693 -45.503094 47.833788 -71.746772 -380.80406 0 1200 -380.80827 -380.80827 87.435997 1.0218173 16.540721 244.74545 -380.80827 0 1300 -380.81028 -380.81028 41.257152 17.94967 15.68812 90.133666 -380.81028 0 1400 -380.8149 -380.8149 117.18588 -24.726789 -49.356016 425.64046 -380.8149 0 1500 -380.81863 -380.81863 68.02768 103.59843 50.426553 50.05806 -380.81863 0 1600 -380.82017 -380.82017 113.36468 252.57562 -129.63576 217.15418 -380.82017 0 1700 -380.82212 -380.82212 6.3841726 5.9241588 7.6370102 5.5913487 -380.82212 0 1800 -380.8222 -380.8222 4.0867346 6.7605423 -1.0283802 6.5280416 -380.8222 0 1900 -380.82237 -380.82237 -20.004332 -16.134058 19.592659 -63.471597 -380.82237 0 2000 -380.82242 -380.82242 -0.70259765 -0.58359175 -1.0324463 -0.49175492 -380.82242 0 2100 -380.82242 -380.82242 -0.12156575 0.099377751 -0.69201002 0.22793502 -380.82242 0 2200 -380.82242 -380.82242 0.3796885 0.041586914 1.6643299 -0.56685134 -380.82242 0 2300 -380.82242 -380.82242 0.1038311 0.20936949 0.32701778 -0.22489398 -380.82242 0 2400 -380.82242 -380.82242 -0.68103673 -1.2199226 -1.4445131 0.62132555 -380.82242 0 2500 -380.82242 -380.82242 0.43626919 0.030597543 0.542533 0.73567703 -380.82242 0 2600 -380.82242 -380.82242 -0.13665117 -0.05125283 -0.053542172 -0.30515851 -380.82242 0 2700 -380.82242 -380.82242 -0.090345838 -0.10052329 -0.11232138 -0.058192848 -380.82242 0 2800 -380.82242 -380.82242 -0.14499386 -0.16862389 -0.18850831 -0.077849373 -380.82242 0 2900 -380.82242 -380.82242 0.12381511 0.15500964 0.14401858 0.072417102 -380.82242 0 3000 -380.82242 -380.82242 0.0037856472 -0.044282664 -0.016797128 0.072436734 -380.82242 0 3021 -380.82242 -380.82242 -0.02363798 -0.033451444 -0.060350407 0.02288791 -380.82242 0 Loop time of 9.26074 on 1 procs for 3021 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 = -379.830073616 -380.822418592 -380.822418592 Force two-norm initial, final = 3.1784 6.76257e-05 Force max component initial, final = 2.19158 5.2808e-05 Final line search alpha, max atom move = 1 5.2808e-05 Iterations, force evaluations = 3021 6041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4743 | 6.4743 | 6.4743 | 0.0 | 69.91 Neigh | 2.0076 | 2.0076 | 2.0076 | 0.0 | 21.68 Comm | 0.2628 | 0.2628 | 0.2628 | 0.0 | 2.84 Output | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5153 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5928 ave 5928 max 5928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36174 ave 36174 max 36174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36174 Ave neighs/atom = 311.845 Neighbor list builds = 1982 Dangerous builds = 1526 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3021 -380.76278 -380.76278 8.7326014 -3712.4628 3523.0812 215.57942 -380.76278 0 3100 -380.78466 -380.78466 -60.01478 16.920528 -40.589948 -156.37492 -380.78466 0 3200 -380.78497 -380.78497 -28.193407 -13.630872 -32.617224 -38.332125 -380.78497 0 3300 -380.78509 -380.78509 7.9473886 11.270982 31.085753 -18.514569 -380.78509 0 3400 -380.7852 -380.7852 -10.301808 -12.419739 -9.6275138 -8.8581727 -380.7852 0 3500 -380.78544 -380.78544 5.36402 -3.8567766 15.657701 4.2911358 -380.78544 0 3600 -380.7855 -380.7855 41.154374 30.653973 44.55286 48.256289 -380.7855 0 3700 -380.78551 -380.78551 10.509816 7.7713506 13.374505 10.383592 -380.78551 0 3800 -380.78552 -380.78552 -0.71283042 -0.44620093 -0.50205306 -1.1902373 -380.78552 0 3900 -380.78553 -380.78553 2.481221 0.18644596 7.4276951 -0.17047816 -380.78553 0 4000 -380.78553 -380.78553 -0.52818486 -2.9632449 -1.8449402 3.2236305 -380.78553 0 4100 -380.78553 -380.78553 -0.27356024 -1.22819 0.048567851 0.35894138 -380.78553 0 4200 -380.78554 -380.78554 0.53441649 0.56136821 -0.699562 1.7414433 -380.78554 0 4300 -380.78554 -380.78554 -2.9823332 -0.60675257 -2.8688789 -5.471368 -380.78554 0 4400 -380.78554 -380.78554 0.5929465 1.0969801 0.1005093 0.58135013 -380.78554 0 4500 -380.78554 -380.78554 0.51259778 0.5411751 0.49652415 0.50009407 -380.78554 0 4600 -380.78554 -380.78554 -0.21559405 -0.14000268 0.04339288 -0.55017236 -380.78554 0 4700 -380.78554 -380.78554 -0.0091024946 -0.017104684 -0.017221071 0.0070182717 -380.78554 0 4800 -380.78554 -380.78554 -0.17560404 -0.16691262 -0.12569009 -0.23420942 -380.78554 0 4900 -380.78554 -380.78554 0.0090301123 0.038309636 -0.0087762384 -0.0024430606 -380.78554 0 4918 -380.78554 -380.78554 -0.013780454 -0.015947086 0.023735811 -0.049130086 -380.78554 0 Loop time of 4.83604 on 1 procs for 1897 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 = -380.762778359 -380.785537289 -380.785537289 Force two-norm initial, final = 4.4746 4.9714e-05 Force max component initial, final = 3.23944 4.28609e-05 Final line search alpha, max atom move = 1 4.28609e-05 Iterations, force evaluations = 1897 3794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8841 | 3.8841 | 3.8841 | 0.0 | 80.32 Neigh | 0.53574 | 0.53574 | 0.53574 | 0.0 | 11.08 Comm | 0.12055 | 0.12055 | 0.12055 | 0.0 | 2.49 Output | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2952 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 491 Dangerous builds = 281 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4918 -380.38219 -380.38219 1170.9171 -2162.9229 3209.2767 2466.3974 -380.38219 0 5000 -380.40893 -380.40893 -241.7284 -87.890977 -410.76591 -226.52832 -380.40893 0 5100 -380.40977 -380.40977 -5.2285258 -31.505122 18.794774 -2.9752302 -380.40977 0 5200 -380.4098 -380.4098 -1.6350259 -2.3061917 -1.0444678 -1.5544183 -380.4098 0 5300 -380.4098 -380.4098 0.47848813 0.14282849 -0.054597734 1.3472336 -380.4098 0 5400 -380.4098 -380.4098 0.0013742286 -0.0028899327 0.0095520107 -0.0025393922 -380.4098 0 5500 -380.4098 -380.4098 -3.0572033e-05 0.00014215811 -0.00040274332 0.00016886912 -380.4098 0 5579 -380.4098 -380.4098 5.7004047e-05 8.7244791e-05 3.7139612e-05 4.6627738e-05 -380.4098 0 Loop time of 1.88038 on 1 procs for 661 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 = -380.382192491 -380.409798593 -380.409798593 Force two-norm initial, final = 4.02511 9.34873e-08 Force max component initial, final = 2.80002 7.63413e-08 Final line search alpha, max atom move = 1 7.63413e-08 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5746 | 1.5746 | 1.5746 | 0.0 | 83.74 Neigh | 0.17589 | 0.17589 | 0.17589 | 0.0 | 9.35 Comm | 0.033253 | 0.033253 | 0.033253 | 0.0 | 1.77 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.04 Other | | 0.09566 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35934 ave 35934 max 35934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35934 Ave neighs/atom = 309.776 Neighbor list builds = 142 Dangerous builds = 79 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5579 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5579 -380.40959 -380.40959 -0.59490741 -0.74243313 -3.5910432 2.5487541 -380.40959 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 5579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5579 -380.40959 -380.40959 -0.59490741 -0.74243313 -3.5910432 2.5487541 -380.40959 0 5600 -380.40959 -380.40959 -0.62684753 -0.57528758 -0.78332571 -0.5219293 -380.40959 0 5700 -380.40959 -380.40959 -0.049515356 -0.14354079 -0.071905757 0.066900476 -380.40959 0 5800 -380.40959 -380.40959 0.00027799292 0.00071714785 0.0014731093 -0.0013562784 -380.40959 0 5900 -380.40959 -380.40959 0.0001221465 -0.00019033138 -0.0012246153 0.0017813861 -380.40959 0 6000 -380.40959 -380.40959 -3.9311369e-06 1.1489585e-05 -0.00015406561 0.00013078262 -380.40959 0 6100 -380.40959 -380.40959 2.8596267e-08 2.7181503e-08 3.1323447e-08 2.7283852e-08 -380.40959 0 6184 -380.40959 -380.40959 4.0485063e-09 1.5046996e-09 5.0989607e-09 5.5418585e-09 -380.40959 0 Loop time of 1.30104 on 1 procs for 605 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 = -380.409591808 -380.409592011 -380.409592011 Force two-norm initial, final = 0.00407563 7.87377e-12 Force max component initial, final = 0.0031368 4.84083e-12 Final line search alpha, max atom move = 1 4.84083e-12 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1839 | 1.1839 | 1.1839 | 0.0 | 91.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024203 | 0.024203 | 0.024203 | 0.0 | 1.86 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.05 Other | | 0.09205 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6184 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6184 -380.40957 -380.40957 -0.7756625 0.86239074 -4.354791 1.1654127 -380.40957 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 6184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6184 -380.40957 -380.40957 -0.7756625 0.86239074 -4.354791 1.1654127 -380.40957 0 6200 -380.40957 -380.40957 -0.79509963 -0.30138991 -2.0928611 0.0089521564 -380.40957 0 6300 -380.40957 -380.40957 0.0091729194 -0.0058139919 0.0036441068 0.029688643 -380.40957 0 6400 -380.40957 -380.40957 0.021396655 -0.025376592 -0.10105967 0.19062623 -380.40957 0 6500 -380.40957 -380.40957 0.040011502 0.074975754 0.033507667 0.011551086 -380.40957 0 6600 -380.40957 -380.40957 0.0020595691 0.0026964558 0.0014998704 0.0019823812 -380.40957 0 6700 -380.40957 -380.40957 7.1193739e-07 5.1891776e-06 -2.5947575e-06 -4.5860791e-07 -380.40957 0 6800 -380.40957 -380.40957 -7.7412742e-08 -1.3873152e-06 1.0090238e-06 1.4605318e-07 -380.40957 0 6900 -380.40957 -380.40957 1.0716958e-08 7.7837776e-09 2.1808535e-08 2.558561e-09 -380.40957 0 7000 -380.40957 -380.40957 8.2615339e-10 -2.199504e-09 2.5041192e-09 2.173845e-09 -380.40957 0 7004 -380.40957 -380.40957 5.4741459e-10 -9.2529839e-10 6.0875787e-10 1.9587843e-09 -380.40957 0 Loop time of 1.73663 on 1 procs for 820 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 = -380.409569536 -380.409569753 -380.409569753 Force two-norm initial, final = 0.00420819 3.95548e-12 Force max component initial, final = 0.00380393 1.71101e-12 Final line search alpha, max atom move = 1 1.71101e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5503 | 1.5503 | 1.5503 | 0.0 | 89.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031579 | 0.031579 | 0.031579 | 0.0 | 1.82 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.05 Other | | 0.1537 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7004 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7004 -380.40973 -380.40973 -0.92075977 2.5154884 -5.1493016 -0.12846615 -380.40973 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 7004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7004 -380.40973 -380.40973 -0.92075977 2.5154884 -5.1493016 -0.12846615 -380.40973 0 7100 -380.40973 -380.40973 -0.062661283 -0.040487941 -0.079975499 -0.067520409 -380.40973 0 7200 -380.40973 -380.40973 -0.0050232105 -0.0054423171 -0.0016881245 -0.0079391899 -380.40973 0 7300 -380.40973 -380.40973 -0.00046220416 -0.00035548429 -0.00091220058 -0.0001189276 -380.40973 0 7400 -380.40973 -380.40973 -0.00048883228 -0.00051604998 -0.00045961199 -0.00049083487 -380.40973 0 7500 -380.40973 -380.40973 -9.0491961e-08 -9.1399778e-08 -1.2484669e-07 -5.5229413e-08 -380.40973 0 7515 -380.40973 -380.40973 6.0073516e-09 2.1443568e-09 -3.2013902e-09 1.9079088e-08 -380.40973 0 Loop time of 0.995687 on 1 procs for 511 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.409730989 -380.409731234 -380.409731234 Force two-norm initial, final = 0.00519999 2.20492e-11 Force max component initial, final = 0.00449794 1.66657e-11 Final line search alpha, max atom move = 1 1.66657e-11 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88458 | 0.88458 | 0.88458 | 0.0 | 88.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032119 | 0.032119 | 0.032119 | 0.0 | 3.23 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.05 Other | | 0.07833 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7515 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7515 -380.40963 -380.40963 0.45181958 -1.4808454 2.636964 0.19934012 -380.40963 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 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 : 7515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7515 -380.40963 -380.40963 0.45181958 -1.4808454 2.636964 0.19934012 -380.40963 0 7600 -380.40963 -380.40963 0.0057481146 -0.023805834 0.030600142 0.010450036 -380.40963 0 7700 -380.40963 -380.40963 0.00011968425 0.00062274146 0.00080462041 -0.0010683091 -380.40963 0 7800 -380.40963 -380.40963 6.4653707e-09 -6.0983271e-07 -7.4124105e-07 1.3704699e-06 -380.40963 0 7900 -380.40963 -380.40963 2.1807884e-08 4.0209643e-09 1.250038e-08 4.8902307e-08 -380.40963 0 7954 -380.40963 -380.40963 -4.39058e-09 -9.2842763e-09 -2.7806798e-09 -1.1067837e-09 -380.40963 0 Loop time of 1.42895 on 1 procs for 439 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.409627512 -380.409627576 -380.409627576 Force two-norm initial, final = 0.00274188 9.79637e-12 Force max component initial, final = 0.0023034 8.10986e-12 Final line search alpha, max atom move = 1 8.10986e-12 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2885 | 1.2885 | 1.2885 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066994 | 0.066994 | 0.066994 | 0.0 | 4.69 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.01 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.04 Other | | 0.07275 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35966 ave 35966 max 35966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35966 Ave neighs/atom = 310.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7954 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7954 -380.40957 -380.40957 0.45779926 -1.0481569 2.5093014 -0.087746735 -380.40957 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 7954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7954 -380.40957 -380.40957 0.45779926 -1.0481569 2.5093014 -0.087746735 -380.40957 0 8000 -380.40957 -380.40957 -0.073531508 0.20725745 -0.45951776 0.031665786 -380.40957 0 8100 -380.40957 -380.40957 0.0040346434 -0.022593445 0.0055386817 0.029158693 -380.40957 0 8200 -380.40957 -380.40957 0.0020907188 0.0036197562 -0.0036045491 0.0062569492 -380.40957 0 8300 -380.40957 -380.40957 0.00031401292 0.0014617216 -0.000819763 0.00030008013 -380.40957 0 8400 -380.40957 -380.40957 -5.7098418e-07 -1.2080685e-06 4.7035276e-07 -9.7523681e-07 -380.40957 0 8420 -380.40957 -380.40957 -8.3594331e-08 -8.8496386e-08 1.1633261e-07 -2.7861922e-07 -380.40957 0 Loop time of 1.02193 on 1 procs for 466 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 = -380.409569694 -380.409569753 -380.409569753 Force two-norm initial, final = 0.00247317 2.93467e-10 Force max component initial, final = 0.00219189 2.43375e-10 Final line search alpha, max atom move = 1 2.43375e-10 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93772 | 0.93772 | 0.93772 | 0.0 | 91.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019806 | 0.019806 | 0.019806 | 0.0 | 1.94 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.05 Other | | 0.06374 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8420 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8420 -380.40956 -380.40956 0.35631906 -0.65803479 2.2538249 -0.52683288 -380.40956 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 8420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8420 -380.40956 -380.40956 0.35631906 -0.65803479 2.2538249 -0.52683288 -380.40956 0 8500 -380.40956 -380.40956 -0.03089488 0.092175921 -0.066263707 -0.11859685 -380.40956 0 8600 -380.40956 -380.40956 -0.002025817 -0.014722055 0.0075663985 0.0010782054 -380.40956 0 8700 -380.40956 -380.40956 0.00039115737 0.00080814883 -0.0019289099 0.0022942332 -380.40956 0 8800 -380.40956 -380.40956 -0.013647051 -0.016139931 -0.010422425 -0.014378797 -380.40956 0 8900 -380.40956 -380.40956 -8.1092336e-05 0.00013300424 -0.00034168465 -3.4596597e-05 -380.40956 0 9000 -380.40956 -380.40956 -1.5103453e-05 0.00014937771 -0.00013657447 -5.8113592e-05 -380.40956 0 9100 -380.40956 -380.40956 -3.5186158e-07 7.8403739e-07 -2.4193358e-06 5.7971366e-07 -380.40956 0 9200 -380.40956 -380.40956 -1.9210934e-07 -1.350073e-07 -1.8710372e-07 -2.54217e-07 -380.40956 0 9224 -380.40956 -380.40956 -1.6281169e-07 -1.4916585e-07 -2.2388486e-07 -1.1538437e-07 -380.40956 0 Loop time of 2.22422 on 1 procs for 804 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 = -380.409557811 -380.409557865 -380.409557865 Force two-norm initial, final = 0.00219851 2.56093e-10 Force max component initial, final = 0.00196873 1.95564e-10 Final line search alpha, max atom move = 1 1.95564e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9888 | 1.9888 | 1.9888 | 0.0 | 89.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063611 | 0.063611 | 0.063611 | 0.0 | 2.86 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.04 Other | | 0.1707 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9224 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9224 -380.40959 -380.40959 0.39545038 -0.21442017 2.0932628 -0.69249151 -380.40959 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 9224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9224 -380.40959 -380.40959 0.39545038 -0.21442017 2.0932628 -0.69249151 -380.40959 0 9300 -380.40959 -380.40959 0.15955723 -0.25178465 0.35415037 0.37630596 -380.40959 0 9378 -380.40959 -380.40959 0.013084173 0.040998568 0.057152972 -0.058899021 -380.40959 0 Loop time of 0.284351 on 1 procs for 154 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.409591956 -380.40959201 -380.40959201 Force two-norm initial, final = 0.0020344 8.06539e-05 Force max component initial, final = 0.00182848 5.14486e-05 Final line search alpha, max atom move = 1 5.14486e-05 Iterations, force evaluations = 154 308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25777 | 0.25777 | 0.25777 | 0.0 | 90.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006325 | 0.006325 | 0.006325 | 0.0 | 2.22 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.07 Other | | 0.02005 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9378 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9378 -380.40957 -380.40957 -0.19770015 0.086319983 -0.97964877 0.30022835 -380.40957 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 9378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9378 -380.40957 -380.40957 -0.19770015 0.086319983 -0.97964877 0.30022835 -380.40957 0 9400 -380.40957 -380.40957 0.029435124 0.098058742 0.29690304 -0.30665641 -380.40957 0 9500 -380.40957 -380.40957 2.77632e-05 -5.2552793e-05 0.00017058699 -3.4744594e-05 -380.40957 0 9600 -380.40957 -380.40957 1.8158866e-06 2.0806367e-05 6.0284099e-06 -2.1387117e-05 -380.40957 0 9700 -380.40957 -380.40957 5.3668608e-09 1.3883581e-08 1.135714e-08 -9.1401382e-09 -380.40957 0 9721 -380.40957 -380.40957 -2.5852892e-08 -5.8060414e-08 -1.6886561e-08 -2.6117e-09 -380.40957 0 Loop time of 0.708188 on 1 procs for 343 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 = -380.409569163 -380.409569177 -380.409569177 Force two-norm initial, final = 0.000951114 5.39055e-11 Force max component initial, final = 0.000855728 5.07161e-11 Final line search alpha, max atom move = 1 5.07161e-11 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64634 | 0.64634 | 0.64634 | 0.0 | 91.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012815 | 0.012815 | 0.012815 | 0.0 | 1.81 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.05 Other | | 0.04858 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9721 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9721 -380.40956 -380.40956 -0.18295082 0.16844316 -1.0554456 0.33815001 -380.40956 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 9721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9721 -380.40956 -380.40956 -0.18295082 0.16844316 -1.0554456 0.33815001 -380.40956 0 9800 -380.40956 -380.40956 0.10511806 0.062350898 0.11382184 0.13918143 -380.40956 0 9900 -380.40956 -380.40956 -0.00029137036 -0.0003269493 -0.0002836795 -0.00026348227 -380.40956 0 10000 -380.40956 -380.40956 3.3011871e-05 0.00011539474 2.6945518e-06 -1.9053676e-05 -380.40956 0 10100 -380.40956 -380.40956 1.2196299e-08 -7.3795451e-08 -2.138557e-07 3.2424005e-07 -380.40956 0 10200 -380.40956 -380.40956 -1.4808082e-09 2.5253095e-08 -1.6071218e-08 -1.3624302e-08 -380.40956 0 10203 -380.40956 -380.40956 2.1371175e-08 1.0028663e-07 9.0217691e-09 -4.5194875e-08 -380.40956 0 Loop time of 0.920593 on 1 procs for 482 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 = -380.409557852 -380.409557865 -380.409557865 Force two-norm initial, final = 0.00102832 1.09199e-10 Force max component initial, final = 0.000921937 8.76009e-11 Final line search alpha, max atom move = 1 8.76009e-11 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83059 | 0.83059 | 0.83059 | 0.0 | 90.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01853 | 0.01853 | 0.01853 | 0.0 | 2.01 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.06 Other | | 0.07078 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10203 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10203 -380.40956 -380.40956 -0.18111952 0.27819144 -1.1075441 0.28599406 -380.40956 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 10203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10203 -380.40956 -380.40956 -0.18111952 0.27819144 -1.1075441 0.28599406 -380.40956 0 10300 -380.40956 -380.40956 -0.014918325 -0.051132035 0.03738857 -0.03101151 -380.40956 0 10400 -380.40956 -380.40956 -0.05016963 -0.058784934 -0.039075878 -0.052648077 -380.40956 0 10500 -380.40956 -380.40956 -0.0058950268 -0.020266157 -0.015167069 0.017748145 -380.40956 0 10600 -380.40956 -380.40956 0.026752487 0.034926242 0.025188184 0.020143034 -380.40956 0 10700 -380.40956 -380.40956 0.00029767622 0.00025204177 0.0003050578 0.00033592909 -380.40956 0 10800 -380.40956 -380.40956 1.6305564e-06 1.4630955e-06 1.1920162e-06 2.2365574e-06 -380.40956 0 10871 -380.40956 -380.40956 -1.8554457e-07 -1.256494e-07 5.3070048e-08 -4.8405435e-07 -380.40956 0 Loop time of 1.57751 on 1 procs for 668 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 = -380.409558043 -380.409558056 -380.409558056 Force two-norm initial, final = 0.00107627 6.18945e-10 Force max component initial, final = 0.000967445 4.22824e-10 Final line search alpha, max atom move = 1 4.22824e-10 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.467 | 1.467 | 1.467 | 0.0 | 92.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026833 | 0.026833 | 0.026833 | 0.0 | 1.70 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.05 Other | | 0.08274 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10871 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10871 -380.40956 -380.40956 0.10069806 -0.12569288 0.54933649 -0.12154943 -380.40956 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 10871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10871 -380.40956 -380.40956 0.10069806 -0.12569288 0.54933649 -0.12154943 -380.40956 0 10900 -380.40956 -380.40956 -0.0029205675 0.0037941526 0.013794172 -0.026350027 -380.40956 0 11000 -380.40956 -380.40956 0.0001398252 -0.0040645439 -0.012881455 0.017365474 -380.40956 0 11100 -380.40956 -380.40956 0.0019916326 0.0049229935 -0.0046945635 0.005746468 -380.40956 0 11127 -380.40956 -380.40956 -0.00011132088 0.0019017717 -0.0097021848 0.0074664505 -380.40956 0 Loop time of 0.447198 on 1 procs for 256 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.409556519 -380.409556523 -380.409556523 Force two-norm initial, final = 0.000528576 1.1117e-05 Force max component initial, final = 0.000479848 8.4749e-06 Final line search alpha, max atom move = 1 8.4749e-06 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40653 | 0.40653 | 0.40653 | 0.0 | 90.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098603 | 0.0098603 | 0.0098603 | 0.0 | 2.20 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.06 Other | | 0.03046 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11127 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11127 -380.40956 -380.40956 0.080109767 -0.15018009 0.54711641 -0.15660702 -380.40956 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 11127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11127 -380.40956 -380.40956 0.080109767 -0.15018009 0.54711641 -0.15660702 -380.40956 0 11200 -380.40956 -380.40956 -0.0015542233 -0.024817691 -0.0026475542 0.022802575 -380.40956 0 11300 -380.40956 -380.40956 -7.2498704e-05 0.0033319944 -0.003986222 0.00043673143 -380.40956 0 11400 -380.40956 -380.40956 0.00067983709 0.0047193819 -0.0012503098 -0.0014295609 -380.40956 0 11500 -380.40956 -380.40956 7.7095468e-07 7.4799082e-07 4.7816179e-06 -3.2167447e-06 -380.40956 0 11600 -380.40956 -380.40956 -2.924633e-07 -5.3330991e-07 -3.5850656e-08 -3.0822933e-07 -380.40956 0 11624 -380.40956 -380.40956 -1.6005681e-08 -1.1430012e-07 3.5781363e-08 3.0501719e-08 -380.40956 0 Loop time of 1.63921 on 1 procs for 497 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.409557862 -380.409557865 -380.409557865 Force two-norm initial, final = 0.000537561 1.12329e-10 Force max component initial, final = 0.000477909 9.98417e-11 Final line search alpha, max atom move = 1 9.98417e-11 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4257 | 1.4257 | 1.4257 | 0.0 | 86.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047343 | 0.047343 | 0.047343 | 0.0 | 2.89 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.03 Other | | 0.1655 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11624 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11624 -380.40956 -380.40956 -0.038290755 0.077889781 -0.28049719 0.087735146 -380.40956 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 11624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11624 -380.40956 -380.40956 -0.038290755 0.077889781 -0.28049719 0.087735146 -380.40956 0 11700 -380.40956 -380.40956 0.0037664436 0.0064378785 0.0014877311 0.0033737213 -380.40956 0 11800 -380.40956 -380.40956 -0.0050040063 -0.007668458 -0.0081914621 0.0008479013 -380.40956 0 11900 -380.40956 -380.40956 -0.00016491919 -0.00019970158 -0.00016223065 -0.00013282533 -380.40956 0 12000 -380.40956 -380.40956 2.3024811e-06 -1.7588577e-05 -1.20212e-05 3.6517221e-05 -380.40956 0 12030 -380.40956 -380.40956 3.6874306e-06 3.143849e-06 3.809369e-06 4.1090737e-06 -380.40956 0 Loop time of 1.20889 on 1 procs for 406 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 = -380.409556834 -380.409556834 -380.409556834 Force two-norm initial, final = 0.000276814 5.6207e-09 Force max component initial, final = 0.000245016 3.5893e-09 Final line search alpha, max atom move = 1 3.5893e-09 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1104 | 1.1104 | 1.1104 | 0.0 | 91.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01564 | 0.01564 | 0.01564 | 0.0 | 1.29 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.04 Other | | 0.08232 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12030 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12030 -380.40956 -380.40956 -0.042075638 0.074140025 -0.27645506 0.076088124 -380.40956 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 12030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12030 -380.40956 -380.40956 -0.042075638 0.074140025 -0.27645506 0.076088124 -380.40956 0 12100 -380.40956 -380.40956 0.010870851 0.0091299925 0.0097302738 0.013752286 -380.40956 0 12200 -380.40956 -380.40956 4.3273436e-06 -0.00017355627 0.00010421717 8.2321134e-05 -380.40956 0 12300 -380.40956 -380.40956 -1.3278324e-05 -1.8134886e-05 5.963955e-06 -2.766404e-05 -380.40956 0 12400 -380.40956 -380.40956 1.2738223e-07 1.1582559e-07 1.4275864e-07 1.2356246e-07 -380.40956 0 12455 -380.40956 -380.40956 -4.2823338e-08 -4.2545362e-08 -4.0471828e-08 -4.5452824e-08 -380.40956 0 Loop time of 1.13366 on 1 procs for 425 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 = -380.409556522 -380.409556523 -380.409556523 Force two-norm initial, final = 0.000270463 7.67725e-11 Force max component initial, final = 0.000241485 3.97033e-11 Final line search alpha, max atom move = 1 3.97033e-11 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0503 | 1.0503 | 1.0503 | 0.0 | 92.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016356 | 0.016356 | 0.016356 | 0.0 | 1.44 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.04 Other | | 0.06644 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12455 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12455 -380.40956 -380.40956 -0.051307188 0.060058818 -0.27397448 0.059994104 -380.40956 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 12455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12455 -380.40956 -380.40956 -0.051307188 0.060058818 -0.27397448 0.059994104 -380.40956 0 12500 -380.40956 -380.40956 0.028452294 0.028713783 0.034569098 0.022074001 -380.40956 0 12600 -380.40956 -380.40956 -0.00012126358 -0.00097502765 0.0014833992 -0.00087216227 -380.40956 0 12700 -380.40956 -380.40956 1.2425308e-05 2.978749e-05 7.5638462e-07 6.7320506e-06 -380.40956 0 12800 -380.40956 -380.40956 -4.9004989e-07 -2.2687066e-06 1.4975504e-06 -6.9899346e-07 -380.40956 0 12900 -380.40956 -380.40956 -3.4721811e-09 -1.3544111e-09 -3.7638618e-09 -5.2982705e-09 -380.40956 0 12951 -380.40956 -380.40956 2.7783674e-09 2.7907591e-09 2.5849485e-09 2.9593946e-09 -380.40956 0 Loop time of 1.90765 on 1 procs for 496 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 = -380.409556929 -380.40955693 -380.40955693 Force two-norm initial, final = 0.000263112 5.21942e-12 Force max component initial, final = 0.000239318 2.58505e-12 Final line search alpha, max atom move = 1 2.58505e-12 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6892 | 1.6892 | 1.6892 | 0.0 | 88.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066295 | 0.066295 | 0.066295 | 0.0 | 3.48 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.03 Other | | 0.1513 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12951 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12951 -380.40956 -380.40956 0.026164812 -0.029310027 0.13678853 -0.028984071 -380.40956 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 12951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12951 -380.40956 -380.40956 0.026164812 -0.029310027 0.13678853 -0.028984071 -380.40956 0 12992 -380.40956 -380.40956 0.0060160085 0.0073450918 0.008132376 0.0025705576 -380.40956 0 Loop time of 0.153191 on 1 procs for 41 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 = -380.409556636 -380.409556636 -380.409556636 Force two-norm initial, final = 0.00013113 1.16927e-05 Force max component initial, final = 0.000119485 7.10367e-06 Final line search alpha, max atom move = 1 7.10367e-06 Iterations, force evaluations = 41 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14607 | 0.14607 | 0.14607 | 0.0 | 95.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017178 | 0.0017178 | 0.0017178 | 0.0 | 1.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.04 Other | | 0.005344 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12992 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12992 -380.40956 -380.40956 0.031026368 -0.02341895 0.14515601 -0.028657956 -380.40956 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 12992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12992 -380.40956 -380.40956 0.031026368 -0.02341895 0.14515601 -0.028657956 -380.40956 0 13000 -380.40956 -380.40956 0.012546991 0.012421714 0.01295071 0.01226855 -380.40956 0 13100 -380.40956 -380.40956 0.0003230197 0.00020292151 0.00023461197 0.0005315256 -380.40956 0 13200 -380.40956 -380.40956 3.8739117e-05 5.5795576e-05 4.7623836e-05 1.279794e-05 -380.40956 0 13300 -380.40956 -380.40956 1.5971181e-07 1.4918583e-07 1.8882444e-07 1.4112516e-07 -380.40956 0 13400 -380.40956 -380.40956 -4.4931682e-08 -6.4892616e-08 -2.3454376e-08 -4.6448054e-08 -380.40956 0 13479 -380.40956 -380.40956 1.1234623e-08 2.3947606e-08 -3.2290748e-10 1.0079171e-08 -380.40956 0 Loop time of 1.11814 on 1 procs for 487 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 = -380.409556522 -380.409556523 -380.409556523 Force two-norm initial, final = 0.000136938 2.29884e-11 Force max component initial, final = 0.000126794 2.09184e-11 Final line search alpha, max atom move = 1 2.09184e-11 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99759 | 0.99759 | 0.99759 | 0.0 | 89.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021933 | 0.021933 | 0.021933 | 0.0 | 1.96 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.05 Other | | 0.09795 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13479 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13479 -380.40956 -380.40956 0.021938179 -0.035572045 0.13756353 -0.036176945 -380.40956 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 13479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13479 -380.40956 -380.40956 0.021938179 -0.035572045 0.13756353 -0.036176945 -380.40956 0 13497 -380.40956 -380.40956 -0.0009794834 -0.010609888 0.0089237724 -0.0012523349 -380.40956 0 Loop time of 0.0339789 on 1 procs for 18 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.409556588 -380.409556589 -380.409556589 Force two-norm initial, final = 0.000134068 1.37246e-05 Force max component initial, final = 0.000120162 9.26779e-06 Final line search alpha, max atom move = 1 9.26779e-06 Iterations, force evaluations = 18 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030865 | 0.030865 | 0.030865 | 0.0 | 90.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 2.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.0742e-05 | 2.0742e-05 | 2.0742e-05 | 0.0 | 0.06 Other | | 0.002338 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13497 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13497 -380.40956 -380.40956 -0.01159498 0.007697899 -0.059934731 0.017451891 -380.40956 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 13497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13497 -380.40956 -380.40956 -0.01159498 0.007697899 -0.059934731 0.017451891 -380.40956 0 13500 -380.40956 -380.40956 0.0025453488 -0.068931793 0.014711798 0.061856042 -380.40956 0 13600 -380.40956 -380.40956 0.00038599526 0.00014273522 0.00057894137 0.00043630919 -380.40956 0 13700 -380.40956 -380.40956 4.2040377e-07 -2.3936518e-07 1.3376817e-06 1.6289479e-07 -380.40956 0 13714 -380.40956 -380.40956 1.4119105e-08 -2.5207962e-07 5.3849495e-08 2.4058744e-07 -380.40956 0 Loop time of 0.418127 on 1 procs for 217 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 = -380.409556533 -380.409556533 -380.409556533 Force two-norm initial, final = 5.87501e-05 3.80881e-10 Force max component initial, final = 5.23533e-05 2.20193e-10 Final line search alpha, max atom move = 1 2.20193e-10 Iterations, force evaluations = 217 434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37868 | 0.37868 | 0.37868 | 0.0 | 90.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093682 | 0.0093682 | 0.0093682 | 0.0 | 2.24 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.06 Other | | 0.02974 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13714 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13714 -380.40956 -380.40956 -0.011341573 0.017225459 -0.068715281 0.017465104 -380.40956 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 13714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13714 -380.40956 -380.40956 -0.011341573 0.017225459 -0.068715281 0.017465104 -380.40956 0 13800 -380.40956 -380.40956 -2.8380183e-05 6.2405244e-05 -7.6379279e-05 -7.1166515e-05 -380.40956 0 13864 -380.40956 -380.40956 -5.7394063e-06 -8.3768542e-06 -7.7396986e-06 -1.101666e-06 -380.40956 0 Loop time of 0.288026 on 1 procs for 150 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.409556523 -380.409556523 -380.409556523 Force two-norm initial, final = 6.67605e-05 1.30815e-08 Force max component initial, final = 6.00231e-05 7.31722e-09 Final line search alpha, max atom move = 1 7.31722e-09 Iterations, force evaluations = 150 300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26075 | 0.26075 | 0.26075 | 0.0 | 90.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064495 | 0.0064495 | 0.0064495 | 0.0 | 2.24 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.01 Modify | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.06 Other | | 0.02064 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13864 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13864 -380.40956 -380.40956 -0.012275489 0.015698441 -0.068634572 0.016109665 -380.40956 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 13864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13864 -380.40956 -380.40956 -0.012275489 0.015698441 -0.068634572 0.016109665 -380.40956 0 13900 -380.40956 -380.40956 -0.0037170102 -0.01013212 3.8879949e-05 -0.0010577901 -380.40956 0 14000 -380.40956 -380.40956 0.00021107951 0.00018329568 0.00014761882 0.00030232402 -380.40956 0 14100 -380.40956 -380.40956 2.2190171e-07 2.5923654e-07 2.0667355e-07 1.9979504e-07 -380.40956 0 14135 -380.40956 -380.40956 7.5764012e-10 -3.9968677e-09 -6.7811748e-09 1.3050963e-08 -380.40956 0 Loop time of 0.556545 on 1 procs for 271 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 = -380.409556557 -380.409556557 -380.409556557 Force two-norm initial, final = 6.61783e-05 1.74506e-11 Force max component initial, final = 5.99526e-05 1.14001e-11 Final line search alpha, max atom move = 1 1.14001e-11 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50884 | 0.50884 | 0.50884 | 0.0 | 91.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011226 | 0.011226 | 0.011226 | 0.0 | 2.02 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.05 Other | | 0.0361 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14135 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14135 -380.40956 -380.40956 0.0062477915 -0.0076601304 0.034290277 -0.0078867723 -380.40956 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 14135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14135 -380.40956 -380.40956 0.0062477915 -0.0076601304 0.034290277 -0.0078867723 -380.40956 0 14200 -380.40956 -380.40956 0.00064518888 0.0012907994 -0.0018446641 0.0024894313 -380.40956 0 14274 -380.40956 -380.40956 1.1087787e-06 2.4075176e-05 -1.5850006e-05 -4.8988345e-06 -380.40956 0 Loop time of 0.280207 on 1 procs for 139 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.409556534 -380.409556534 -380.409556534 Force two-norm initial, final = 3.30066e-05 2.56813e-08 Force max component initial, final = 2.99527e-05 2.10298e-08 Final line search alpha, max atom move = 1 2.10298e-08 Iterations, force evaluations = 139 278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.253 | 0.253 | 0.253 | 0.0 | 90.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0070407 | 0.0070407 | 0.0070407 | 0.0 | 2.51 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.01 Modify | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.06 Other | | 0.01996 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14274 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14274 -380.40956 -380.40956 0.0060175159 -0.0080313193 0.034316786 -0.0082329195 -380.40956 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 14274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14274 -380.40956 -380.40956 0.0060175159 -0.0080313193 0.034316786 -0.0082329195 -380.40956 0 14300 -380.40956 -380.40956 -0.00021542718 -5.08674e-05 -0.00025337998 -0.00034203417 -380.40956 0 14378 -380.40956 -380.40956 -2.1650745e-06 4.8391582e-05 -7.1442464e-05 1.6555659e-05 -380.40956 0 Loop time of 0.387701 on 1 procs for 104 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 = -380.409556523 -380.409556523 -380.409556523 Force two-norm initial, final = 3.31519e-05 7.69471e-08 Force max component initial, final = 2.99759e-05 6.24053e-08 Final line search alpha, max atom move = 1 6.24053e-08 Iterations, force evaluations = 104 208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3372 | 0.3372 | 0.3372 | 0.0 | 86.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024336 | 0.024336 | 0.024336 | 0.0 | 6.28 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.01 Modify | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.03 Other | | 0.02599 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14378 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14378 -380.40956 -380.40956 0.0057810965 -0.0084008962 0.03429159 -0.0085474042 -380.40956 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 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 : 14378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14378 -380.40956 -380.40956 0.0057810965 -0.0084008962 0.03429159 -0.0085474042 -380.40956 0 14400 -380.40956 -380.40956 0.00016570685 0.0048380523 -0.0037065888 -0.00063434297 -380.40956 0 14500 -380.40956 -380.40956 1.8724138e-06 -3.9030509e-06 7.707246e-06 1.8130463e-06 -380.40956 0 14600 -380.40956 -380.40956 4.3036689e-07 7.9728505e-08 1.1181678e-06 9.320435e-08 -380.40956 0 14700 -380.40956 -380.40956 -1.2631819e-09 2.177455e-09 -1.2490147e-09 -4.7179858e-09 -380.40956 0 14717 -380.40956 -380.40956 -4.2342719e-09 -5.5646982e-09 -7.3883351e-09 2.5021768e-10 -380.40956 0 Loop time of 1.23757 on 1 procs for 339 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 = -380.409556522 -380.409556522 -380.409556522 Force two-norm initial, final = 3.32552e-05 8.19931e-12 Force max component initial, final = 2.99539e-05 6.45375e-12 Final line search alpha, max atom move = 1 6.45375e-12 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1429 | 1.1429 | 1.1429 | 0.0 | 92.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013829 | 0.013829 | 0.013829 | 0.0 | 1.12 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.03 Other | | 0.08038 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35950 ave 35950 max 35950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35950 Ave neighs/atom = 309.914 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:39 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.63909 3.63909 3.63909 Created orthogonal box = (0 0 0) to (4.45695 2.57322 121.86) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9426 5.14644 6.30308 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 1 1 26 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) = 4.409 | 4.409 | 4.409 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -379.83007 -379.83007 -276.56572 -1671.0623 -1671.0623 2512.4275 -379.83007 0 100 -379.97553 -379.97553 234.8653 69.330522 69.330522 565.93486 -379.97553 0 200 -379.98341 -379.98341 -154.18511 -232.16406 -232.16406 1.7727869 -379.98341 0 300 -379.98618 -379.98618 -105.09313 -166.42832 -166.42832 17.577253 -379.98618 0 400 -379.98944 -379.98944 -6.0786012 -6.9699735 23.946455 -35.212285 -379.98944 0 500 -379.99132 -379.99132 0.73988386 -1.6568103 5.1980948 -1.3216329 -379.99132 0 600 -380.4365 -380.4365 1473.1596 392.80111 3977.061 49.616582 -380.4365 0 700 -380.74984 -380.74984 97.036773 -152.67614 -55.747502 499.53396 -380.74984 0 800 -380.78039 -380.78039 -66.913712 206.73233 496.11444 -903.58791 -380.78039 0 900 -380.79593 -380.79593 240.86228 170.49054 173.21515 378.88114 -380.79593 0 1000 -380.80074 -380.80074 146.6956 250.40217 258.69036 -69.005739 -380.80074 0 1100 -380.80406 -380.80406 -23.138693 -45.503094 47.833788 -71.746772 -380.80406 0 1200 -380.80827 -380.80827 87.435997 1.0218173 16.540721 244.74545 -380.80827 0 1300 -380.81028 -380.81028 41.257152 17.94967 15.68812 90.133666 -380.81028 0 1400 -380.8149 -380.8149 117.18588 -24.726789 -49.356016 425.64046 -380.8149 0 1500 -380.81863 -380.81863 68.02768 103.59843 50.426553 50.05806 -380.81863 0 1600 -380.82017 -380.82017 113.36468 252.57562 -129.63576 217.15418 -380.82017 0 1700 -380.82212 -380.82212 6.3841726 5.9241588 7.6370102 5.5913487 -380.82212 0 1800 -380.8222 -380.8222 4.0867346 6.7605423 -1.0283802 6.5280416 -380.8222 0 1900 -380.82237 -380.82237 -20.004332 -16.134058 19.592659 -63.471597 -380.82237 0 2000 -380.82242 -380.82242 -0.70259765 -0.58359175 -1.0324463 -0.49175492 -380.82242 0 2100 -380.82242 -380.82242 -0.12156575 0.099377751 -0.69201002 0.22793502 -380.82242 0 2200 -380.82242 -380.82242 0.3796885 0.041586914 1.6643299 -0.56685134 -380.82242 0 2300 -380.82242 -380.82242 0.1038311 0.20936949 0.32701778 -0.22489398 -380.82242 0 2400 -380.82242 -380.82242 -0.68103673 -1.2199226 -1.4445131 0.62132555 -380.82242 0 2500 -380.82242 -380.82242 0.43626919 0.030597543 0.542533 0.73567703 -380.82242 0 2600 -380.82242 -380.82242 -0.13665117 -0.05125283 -0.053542172 -0.30515851 -380.82242 0 2700 -380.82242 -380.82242 -0.090345838 -0.10052329 -0.11232138 -0.058192848 -380.82242 0 2800 -380.82242 -380.82242 -0.14499386 -0.16862389 -0.18850831 -0.077849373 -380.82242 0 2900 -380.82242 -380.82242 0.12381511 0.15500964 0.14401858 0.072417102 -380.82242 0 3000 -380.82242 -380.82242 0.0037856472 -0.044282664 -0.016797128 0.072436734 -380.82242 0 3021 -380.82242 -380.82242 -0.02363798 -0.033451444 -0.060350407 0.02288791 -380.82242 0 Loop time of 10.0835 on 1 procs for 3021 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 = -379.830073616 -380.822418592 -380.822418592 Force two-norm initial, final = 3.1784 6.76257e-05 Force max component initial, final = 2.19158 5.2808e-05 Final line search alpha, max atom move = 1 5.2808e-05 Iterations, force evaluations = 3021 6041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1149 | 7.1149 | 7.1149 | 0.0 | 70.56 Neigh | 2.1155 | 2.1155 | 2.1155 | 0.0 | 20.98 Comm | 0.31485 | 0.31485 | 0.31485 | 0.0 | 3.12 Output | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5374 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5928 ave 5928 max 5928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36174 ave 36174 max 36174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36174 Ave neighs/atom = 311.845 Neighbor list builds = 1982 Dangerous builds = 1526 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3021 -380.76278 -380.76278 8.7326014 -3712.4628 3523.0812 215.57942 -380.76278 0 3100 -380.78466 -380.78466 -60.01478 16.920528 -40.589948 -156.37492 -380.78466 0 3200 -380.78497 -380.78497 -28.193407 -13.630872 -32.617224 -38.332125 -380.78497 0 3300 -380.78509 -380.78509 7.9473886 11.270982 31.085753 -18.514569 -380.78509 0 3400 -380.7852 -380.7852 -10.301808 -12.419739 -9.6275138 -8.8581727 -380.7852 0 3500 -380.78544 -380.78544 5.36402 -3.8567766 15.657701 4.2911358 -380.78544 0 3600 -380.7855 -380.7855 41.154374 30.653973 44.55286 48.256289 -380.7855 0 3700 -380.78551 -380.78551 10.509816 7.7713506 13.374505 10.383592 -380.78551 0 3800 -380.78552 -380.78552 -0.71283042 -0.44620093 -0.50205306 -1.1902373 -380.78552 0 3900 -380.78553 -380.78553 2.481221 0.18644596 7.4276951 -0.17047816 -380.78553 0 4000 -380.78553 -380.78553 -0.52818486 -2.9632449 -1.8449402 3.2236305 -380.78553 0 4100 -380.78553 -380.78553 -0.27356024 -1.22819 0.048567851 0.35894138 -380.78553 0 4200 -380.78554 -380.78554 0.53441649 0.56136821 -0.699562 1.7414433 -380.78554 0 4300 -380.78554 -380.78554 -2.9823332 -0.60675257 -2.8688789 -5.471368 -380.78554 0 4400 -380.78554 -380.78554 0.5929465 1.0969801 0.1005093 0.58135013 -380.78554 0 4500 -380.78554 -380.78554 0.51259778 0.5411751 0.49652415 0.50009407 -380.78554 0 4600 -380.78554 -380.78554 -0.21559405 -0.14000268 0.04339288 -0.55017236 -380.78554 0 4700 -380.78554 -380.78554 -0.0091024946 -0.017104684 -0.017221071 0.0070182717 -380.78554 0 4800 -380.78554 -380.78554 -0.17560404 -0.16691262 -0.12569009 -0.23420942 -380.78554 0 4900 -380.78554 -380.78554 0.0090301123 0.038309636 -0.0087762384 -0.0024430606 -380.78554 0 4918 -380.78554 -380.78554 -0.013780454 -0.015947086 0.023735811 -0.049130086 -380.78554 0 Loop time of 5.80368 on 1 procs for 1897 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 = -380.762778359 -380.785537289 -380.785537289 Force two-norm initial, final = 4.4746 4.9714e-05 Force max component initial, final = 3.23944 4.28609e-05 Final line search alpha, max atom move = 1 4.28609e-05 Iterations, force evaluations = 1897 3794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6618 | 4.6618 | 4.6618 | 0.0 | 80.33 Neigh | 0.60079 | 0.60079 | 0.60079 | 0.0 | 10.35 Comm | 0.11911 | 0.11911 | 0.11911 | 0.0 | 2.05 Output | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4215 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36078 ave 36078 max 36078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36078 Ave neighs/atom = 311.017 Neighbor list builds = 491 Dangerous builds = 281 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4918 -380.73006 -380.73006 -77.666423 -261.82729 -252.06419 280.89221 -380.73006 0 5000 -380.73021 -380.73021 -6.3168546 3.5609003 -12.765898 -9.7455665 -380.73021 0 5100 -380.73021 -380.73021 -0.93393138 -3.4369127 -0.32454156 0.95966014 -380.73021 0 5200 -380.73021 -380.73021 1.5083702 1.7568968 0.97530642 1.7929074 -380.73021 0 5300 -380.73022 -380.73022 -0.49768387 -0.70322688 -0.54019927 -0.24962546 -380.73022 0 5400 -380.73022 -380.73022 0.00012926518 0.0009687408 -0.0031453584 0.0025644131 -380.73022 0 5412 -380.73022 -380.73022 -0.00041971744 -0.0014723944 -0.0037143221 0.0039275642 -380.73022 0 Loop time of 1.62955 on 1 procs for 494 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.730061057 -380.730215049 -380.730215049 Force two-norm initial, final = 0.40184 5.15943e-06 Force max component initial, final = 0.245072 3.42589e-06 Final line search alpha, max atom move = 1 3.42589e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4203 | 1.4203 | 1.4203 | 0.0 | 87.16 Neigh | 0.065675 | 0.065675 | 0.065675 | 0.0 | 4.03 Comm | 0.034669 | 0.034669 | 0.034669 | 0.0 | 2.13 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.01 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.04 Other | | 0.1081 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35902 ave 35902 max 35902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35902 Ave neighs/atom = 309.5 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 : 5412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5412 -380.35905 -380.35905 1252.4689 -1964.6189 3336.9335 2385.0923 -380.35905 0 5500 -380.38517 -380.38517 -2.9991603 5.9752098 -17.62465 2.6519593 -380.38517 0 5600 -380.38525 -380.38525 -2.3809605 -1.8509009 -2.7944631 -2.4975176 -380.38525 0 5700 -380.38525 -380.38525 0.29789582 -0.53985489 1.8125722 -0.37902983 -380.38525 0 5800 -380.38525 -380.38525 0.21599488 0.068556965 0.607813 -0.028385339 -380.38525 0 5900 -380.38525 -380.38525 0.013551092 -0.0061322751 0.014229998 0.032555555 -380.38525 0 5968 -380.38525 -380.38525 0.0043270106 0.011142356 0.015593398 -0.013754722 -380.38525 0 Loop time of 1.88597 on 1 procs for 556 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 = -380.359053976 -380.3852531 -380.3852531 Force two-norm initial, final = 3.98844 2.20134e-05 Force max component initial, final = 2.91118 1.35983e-05 Final line search alpha, max atom move = 1 1.35983e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.654 | 1.654 | 1.654 | 0.0 | 87.70 Neigh | 0.13126 | 0.13126 | 0.13126 | 0.0 | 6.96 Comm | 0.027396 | 0.027396 | 0.027396 | 0.0 | 1.45 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.04 Other | | 0.0725 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5947 ave 5947 max 5947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35886 ave 35886 max 35886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35886 Ave neighs/atom = 309.362 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5968 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5968 -380.38498 -380.38498 0.17021403 -2.501349 1.1693009 1.8426901 -380.38498 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 5968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5968 -380.38498 -380.38498 0.17021403 -2.501349 1.1693009 1.8426901 -380.38498 0 6000 -380.38498 -380.38498 -0.34648892 -0.93991509 -0.09232109 -0.0072305747 -380.38498 0 6100 -380.38498 -380.38498 -0.0089061377 -0.014158348 0.0012230491 -0.013783115 -380.38498 0 6200 -380.38498 -380.38498 -0.0032546385 -0.0064502571 -0.00010624009 -0.0032074182 -380.38498 0 6300 -380.38498 -380.38498 -0.00085937664 -0.0017718552 -0.00019257296 -0.0006137018 -380.38498 0 6400 -380.38498 -380.38498 -2.531591e-07 -2.0189941e-06 1.7584132e-07 1.0836755e-06 -380.38498 0 6500 -380.38498 -380.38498 -9.1962461e-09 -1.0742369e-08 -1.1083154e-08 -5.7632148e-09 -380.38498 0 6508 -380.38498 -380.38498 -3.6759696e-11 1.1929183e-09 -1.8647028e-10 -1.1167271e-09 -380.38498 0 Loop time of 1.5744 on 1 procs for 540 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 = -380.384976718 -380.384976941 -380.384976941 Force two-norm initial, final = 0.00319917 2.93626e-12 Force max component initial, final = 0.00218482 1.04197e-12 Final line search alpha, max atom move = 1 1.04197e-12 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4208 | 1.4208 | 1.4208 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036414 | 0.036414 | 0.036414 | 0.0 | 2.31 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.04 Other | | 0.1164 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6508 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6508 -380.38488 -380.38488 0.0307296 -0.87687212 0.38729625 0.58176468 -380.38488 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 6508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6508 -380.38488 -380.38488 0.0307296 -0.87687212 0.38729625 0.58176468 -380.38488 0 6600 -380.38488 -380.38488 -0.037234058 -0.15003344 0.032141551 0.0061897167 -380.38488 0 6700 -380.38488 -380.38488 -0.095512953 -0.074771306 0.10209532 -0.31386288 -380.38488 0 6797 -380.38488 -380.38488 0.013609927 0.018159719 0.0092428169 0.013427246 -380.38488 0 Loop time of 1.0127 on 1 procs for 289 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 = -380.384883338 -380.384883547 -380.384883547 Force two-norm initial, final = 0.00164009 2.39536e-05 Force max component initial, final = 0.000765911 1.58618e-05 Final line search alpha, max atom move = 1 1.58618e-05 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89953 | 0.89953 | 0.89953 | 0.0 | 88.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028273 | 0.028273 | 0.028273 | 0.0 | 2.79 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.03 Other | | 0.08451 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6797 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6797 -380.38497 -380.38497 -0.059425502 0.78541113 -0.34483873 -0.61884891 -380.38497 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 6797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6797 -380.38497 -380.38497 -0.059425502 0.78541113 -0.34483873 -0.61884891 -380.38497 0 6800 -380.38497 -380.38497 1.2765829 -0.87609561 8.6169901 -3.9111458 -380.38497 0 6900 -380.38497 -380.38497 -0.12782109 -0.15771682 0.36952306 -0.59526951 -380.38497 0 7000 -380.38497 -380.38497 0.046436759 -0.065798789 0.063298106 0.14181096 -380.38497 0 7100 -380.38497 -380.38497 0.010601888 0.007314708 -0.015518013 0.040008968 -380.38497 0 7200 -380.38497 -380.38497 0.00029173708 0.0002591972 0.00032961072 0.00028640331 -380.38497 0 7300 -380.38497 -380.38497 2.6757463e-05 8.4569836e-05 -4.1446754e-05 3.7149308e-05 -380.38497 0 7400 -380.38497 -380.38497 -1.5703816e-08 -4.8695282e-07 -2.2361383e-07 6.6345521e-07 -380.38497 0 7481 -380.38497 -380.38497 8.6575561e-09 7.7621706e-09 4.3845278e-09 1.382597e-08 -380.38497 0 Loop time of 1.97828 on 1 procs for 684 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 = -380.384972867 -380.384973075 -380.384973075 Force two-norm initial, final = 0.00160381 1.44754e-11 Force max component initial, final = 0.000686024 1.20764e-11 Final line search alpha, max atom move = 1 1.20764e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7974 | 1.7974 | 1.7974 | 0.0 | 90.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073991 | 0.073991 | 0.073991 | 0.0 | 3.74 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.04 Other | | 0.1059 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7481 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7481 -380.38491 -380.38491 0.055026641 -0.58169804 0.27374283 0.47303513 -380.38491 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 7481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7481 -380.38491 -380.38491 0.055026641 -0.58169804 0.27374283 0.47303513 -380.38491 0 7500 -380.38491 -380.38491 -0.31673026 -0.16393375 -0.45289698 -0.33336006 -380.38491 0 7600 -380.38491 -380.38491 0.0096256244 0.0086126817 0.010575075 0.0096891161 -380.38491 0 7625 -380.38491 -380.38491 0.00046043076 -0.0045228448 0.0082970353 -0.0023928982 -380.38491 0 Loop time of 0.259328 on 1 procs for 144 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 = -380.384905395 -380.384905446 -380.384905446 Force two-norm initial, final = 0.000955968 9.95784e-06 Force max component initial, final = 0.000508089 7.24712e-06 Final line search alpha, max atom move = 1 7.24712e-06 Iterations, force evaluations = 144 288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23603 | 0.23603 | 0.23603 | 0.0 | 91.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057437 | 0.0057437 | 0.0057437 | 0.0 | 2.21 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.07 Other | | 0.01734 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7625 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7625 -380.38488 -380.38488 0.029432059 -0.18809735 0.097156585 0.17923694 -380.38488 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 7625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7625 -380.38488 -380.38488 0.029432059 -0.18809735 0.097156585 0.17923694 -380.38488 0 7700 -380.38488 -380.38488 0.014902258 0.02415408 -0.014173023 0.034725717 -380.38488 0 7800 -380.38488 -380.38488 -0.00016816284 0.0044543255 -0.0019397732 -0.0030190409 -380.38488 0 7900 -380.38488 -380.38488 0.0054673818 -0.0028095305 0.0019455107 0.017266165 -380.38488 0 8000 -380.38488 -380.38488 -0.00989749 -0.016556323 -0.013938602 0.00080245433 -380.38488 0 8100 -380.38488 -380.38488 -6.2502193e-07 4.0319713e-06 4.9752024e-06 -1.088224e-05 -380.38488 0 8200 -380.38488 -380.38488 -6.9479783e-09 -1.1837853e-08 1.4262921e-09 -1.0432375e-08 -380.38488 0 8254 -380.38488 -380.38488 -9.855473e-10 1.1994152e-09 -2.9590955e-09 -1.1969616e-09 -380.38488 0 Loop time of 1.82117 on 1 procs for 629 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.384883495 -380.384883547 -380.384883547 Force two-norm initial, final = 0.000699679 4.33286e-12 Force max component initial, final = 0.000285112 2.58465e-12 Final line search alpha, max atom move = 1 2.58465e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.616 | 1.616 | 1.616 | 0.0 | 88.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051512 | 0.051512 | 0.051512 | 0.0 | 2.83 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.04 Other | | 0.1528 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8254 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8254 -380.38491 -380.38491 -0.016751226 0.23233575 -0.093671801 -0.18891762 -380.38491 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 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 : 8254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8254 -380.38491 -380.38491 -0.016751226 0.23233575 -0.093671801 -0.18891762 -380.38491 0 8300 -380.38491 -380.38491 -0.2689219 -0.48788835 0.081518121 -0.40039546 -380.38491 0 8400 -380.38491 -380.38491 -0.10716107 -0.10807594 -0.097474333 -0.11593293 -380.38491 0 8500 -380.38491 -380.38491 -0.082780408 -0.090130359 -0.087484996 -0.07072587 -380.38491 0 8537 -380.38491 -380.38491 0.059505113 0.087336516 0.030683657 0.060495167 -380.38491 0 Loop time of 0.649073 on 1 procs for 283 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 = -380.384907333 -380.384907383 -380.384907383 Force two-norm initial, final = 0.000709109 0.000118824 Force max component initial, final = 0.000283101 7.62848e-05 Final line search alpha, max atom move = 1 7.62848e-05 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59864 | 0.59864 | 0.59864 | 0.0 | 92.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012106 | 0.012106 | 0.012106 | 0.0 | 1.87 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.05 Other | | 0.03792 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35878 ave 35878 max 35878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35878 Ave neighs/atom = 309.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8537 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8537 -380.38489 -380.38489 0.069292332 -0.083689814 0.11140039 0.18016642 -380.38489 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 8537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8537 -380.38489 -380.38489 0.069292332 -0.083689814 0.11140039 0.18016642 -380.38489 0 8600 -380.38489 -380.38489 0.041885048 0.021835527 0.04161799 0.062201626 -380.38489 0 8700 -380.38489 -380.38489 0.00019671455 -0.00091597813 0.0042985109 -0.0027923892 -380.38489 0 8761 -380.38489 -380.38489 -0.0001129892 0.00040830138 -4.9924005e-05 -0.00069734497 -380.38489 0 Loop time of 0.475249 on 1 procs for 224 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 = -380.384889735 -380.384889748 -380.384889748 Force two-norm initial, final = 0.000379524 1.03278e-06 Force max component initial, final = 0.000157368 6.09102e-07 Final line search alpha, max atom move = 1 6.09102e-07 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4337 | 0.4337 | 0.4337 | 0.0 | 91.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011019 | 0.011019 | 0.011019 | 0.0 | 2.32 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.05 Other | | 0.03023 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8761 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8761 -380.38488 -380.38488 0.006206738 -0.064803217 0.016380114 0.067043317 -380.38488 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 8761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8761 -380.38488 -380.38488 0.006206738 -0.064803217 0.016380114 0.067043317 -380.38488 0 8800 -380.38488 -380.38488 -0.020445189 -0.018304884 -0.028372684 -0.014657998 -380.38488 0 8900 -380.38488 -380.38488 -0.008520346 -0.028416185 -0.0026193955 0.0054745424 -380.38488 0 9000 -380.38488 -380.38488 0.0039147048 -0.0017513808 0.0042241362 0.0092713588 -380.38488 0 9100 -380.38488 -380.38488 0.0039648567 0.0071893483 0.0044053536 0.00029986815 -380.38488 0 9200 -380.38488 -380.38488 -2.7862371e-06 -8.2266544e-06 -7.9284646e-06 7.7964077e-06 -380.38488 0 9300 -380.38488 -380.38488 -3.2749821e-08 -3.4697773e-07 3.1364417e-07 -6.4915903e-08 -380.38488 0 9400 -380.38488 -380.38488 -2.1141136e-09 1.7710624e-09 1.5852765e-09 -9.6986798e-09 -380.38488 0 9444 -380.38488 -380.38488 3.1415431e-09 8.5172828e-09 -4.0879623e-09 4.9953089e-09 -380.38488 0 Loop time of 1.6396 on 1 procs for 683 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 = -380.384883534 -380.384883547 -380.384883547 Force two-norm initial, final = 0.000341127 9.55734e-12 Force max component initial, final = 0.000141188 7.4395e-12 Final line search alpha, max atom move = 1 7.4395e-12 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5083 | 1.5083 | 1.5083 | 0.0 | 91.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029507 | 0.029507 | 0.029507 | 0.0 | 1.80 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.0012441 | 0.0012441 | 0.0012441 | 0.0 | 0.08 Other | | 0.1004 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9444 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9444 -380.38489 -380.38489 0.012481923 0.05729899 -0.0096153873 -0.010237834 -380.38489 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 9444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9444 -380.38489 -380.38489 0.012481923 0.05729899 -0.0096153873 -0.010237834 -380.38489 0 9500 -380.38489 -380.38489 -0.031369897 0.18053977 -0.24151643 -0.033133028 -380.38489 0 9600 -380.38489 -380.38489 1.0036191e-05 0.0004520251 -8.5409686e-05 -0.00033650684 -380.38489 0 9700 -380.38489 -380.38489 3.2035364e-08 -1.9627406e-07 -7.8732836e-07 1.0797085e-06 -380.38489 0 9800 -380.38489 -380.38489 4.7507719e-09 -7.8964848e-09 2.8499188e-09 1.9298882e-08 -380.38489 0 9873 -380.38489 -380.38489 -7.2209955e-09 -7.2726011e-09 6.6681331e-09 -2.1058518e-08 -380.38489 0 Loop time of 1.00515 on 1 procs for 429 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 = -380.384888765 -380.384888778 -380.384888778 Force two-norm initial, final = 0.000334639 2.09188e-11 Force max component initial, final = 0.000139216 1.83937e-11 Final line search alpha, max atom move = 1 1.83937e-11 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92036 | 0.92036 | 0.92036 | 0.0 | 91.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017781 | 0.017781 | 0.017781 | 0.0 | 1.77 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.05 Other | | 0.06643 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9873 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9873 -380.38488 -380.38488 0.0047713285 -0.016051195 0.0095946678 0.020770513 -380.38488 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 9873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9873 -380.38488 -380.38488 0.0047713285 -0.016051195 0.0095946678 0.020770513 -380.38488 0 9900 -380.38488 -380.38488 -0.0015578755 -0.0079264074 -0.0061086909 0.009361472 -380.38488 0 9995 -380.38488 -380.38488 -0.00024746423 -0.0086194336 -0.00075017015 0.0086272111 -380.38488 0 Loop time of 0.237598 on 1 procs for 122 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 = -380.38488473 -380.384884733 -380.384884733 Force two-norm initial, final = 0.000166399 1.07848e-05 Force max component initial, final = 7.13358e-05 7.53551e-06 Final line search alpha, max atom move = 1 7.53551e-06 Iterations, force evaluations = 122 244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20834 | 0.20834 | 0.20834 | 0.0 | 87.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050106 | 0.0050106 | 0.0050106 | 0.0 | 2.11 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.06 Other | | 0.02409 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9995 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9995 -380.38488 -380.38488 -0.01590762 -0.048367071 -0.00067519593 0.0013194057 -380.38488 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 9995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9995 -380.38488 -380.38488 -0.01590762 -0.048367071 -0.00067519593 0.0013194057 -380.38488 0 10000 -380.38488 -380.38488 0.22018699 0.11322089 0.25886344 0.28847664 -380.38488 0 10100 -380.38488 -380.38488 -0.00040500626 0.0030793402 -0.0018154441 -0.0024789148 -380.38488 0 10200 -380.38488 -380.38488 -2.9820021e-06 2.8517714e-06 -5.0060038e-06 -6.791774e-06 -380.38488 0 10300 -380.38488 -380.38488 -1.4972854e-09 2.0609631e-08 1.296485e-08 -3.8066337e-08 -380.38488 0 10354 -380.38488 -380.38488 -9.8693689e-09 -1.4716965e-08 -1.0524126e-08 -4.3670151e-09 -380.38488 0 Loop time of 0.744228 on 1 procs for 359 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 = -380.384883544 -380.384883547 -380.384883547 Force two-norm initial, final = 0.000171376 1.91292e-11 Force max component initial, final = 7.12431e-05 1.28547e-11 Final line search alpha, max atom move = 1 1.28547e-11 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68232 | 0.68232 | 0.68232 | 0.0 | 91.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014693 | 0.014693 | 0.014693 | 0.0 | 1.97 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.06 Other | | 0.04671 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10354 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10354 -380.38489 -380.38489 0.014017062 0.056330974 -0.0039934621 -0.010286326 -380.38489 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 10354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10354 -380.38489 -380.38489 0.014017062 0.056330974 -0.0039934621 -0.010286326 -380.38489 0 10400 -380.38489 -380.38489 0.00090559493 -0.010292202 -0.0061971183 0.019206105 -380.38489 0 10500 -380.38489 -380.38489 0.0034198977 0.0036301651 0.0042518184 0.0023777096 -380.38489 0 10600 -380.38489 -380.38489 4.9366338e-06 1.1045636e-05 3.580108e-06 1.841578e-07 -380.38489 0 10700 -380.38489 -380.38489 1.4888026e-08 1.7089065e-08 1.1710805e-08 1.5864209e-08 -380.38489 0 10800 -380.38489 -380.38489 1.505181e-08 2.9547001e-08 -8.4469574e-09 2.4055385e-08 -380.38489 0 10803 -380.38489 -380.38489 -1.6487104e-09 -2.6014384e-09 -1.7023575e-09 -6.4233524e-10 -380.38489 0 Loop time of 0.961239 on 1 procs for 449 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 = -380.384885214 -380.384885217 -380.384885217 Force two-norm initial, final = 0.000173683 4.49244e-12 Force max component initial, final = 7.01439e-05 2.27225e-12 Final line search alpha, max atom move = 1 2.27225e-12 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85405 | 0.85405 | 0.85405 | 0.0 | 88.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019053 | 0.019053 | 0.019053 | 0.0 | 1.98 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.05 Other | | 0.08744 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10803 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10803 -380.38488 -380.38488 -0.0042915362 -0.028251661 0.0029267751 0.012450277 -380.38488 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 10803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10803 -380.38488 -380.38488 -0.0042915362 -0.028251661 0.0029267751 0.012450277 -380.38488 0 10900 -380.38488 -380.38488 -0.0018504485 -0.0018717399 -0.0028011516 -0.00087845402 -380.38488 0 11000 -380.38488 -380.38488 -1.2883226e-05 -1.524306e-05 2.1510572e-05 -4.491719e-05 -380.38488 0 11100 -380.38488 -380.38488 -1.2176785e-06 -6.8107885e-06 -9.790651e-07 4.136818e-06 -380.38488 0 11121 -380.38488 -380.38488 5.3630686e-07 -7.1926682e-07 2.0809174e-06 2.4726999e-07 -380.38488 0 Loop time of 0.662557 on 1 procs for 318 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 = -380.384884024 -380.384884025 -380.384884025 Force two-norm initial, final = 8.68651e-05 1.98399e-09 Force max component initial, final = 3.46636e-05 1.8176e-09 Final line search alpha, max atom move = 1 1.8176e-09 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.601 | 0.601 | 0.601 | 0.0 | 90.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014089 | 0.014089 | 0.014089 | 0.0 | 2.13 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.06 Other | | 0.04699 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11121 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11121 -380.38488 -380.38488 -0.010720704 -0.029348445 0.00094662283 -0.0037602896 -380.38488 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 11121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11121 -380.38488 -380.38488 -0.010720704 -0.029348445 0.00094662283 -0.0037602896 -380.38488 0 11200 -380.38488 -380.38488 0.0078007346 0.0047158699 0.0095952452 0.0090910887 -380.38488 0 11300 -380.38488 -380.38488 3.8036246e-05 1.6693464e-06 4.4865408e-05 6.7573985e-05 -380.38488 0 11400 -380.38488 -380.38488 2.5203979e-06 3.1362749e-06 1.849782e-06 2.575137e-06 -380.38488 0 11500 -380.38488 -380.38488 1.3288841e-07 2.4508576e-07 5.0522942e-07 -3.5164995e-07 -380.38488 0 11600 -380.38488 -380.38488 1.0875458e-08 7.6036515e-09 9.1012779e-09 1.5921445e-08 -380.38488 0 11700 -380.38488 -380.38488 -7.6610926e-08 -9.5013578e-08 -6.1058026e-08 -7.3761175e-08 -380.38488 0 11759 -380.38488 -380.38488 -1.3170959e-08 -2.3560965e-09 -1.4536516e-08 -2.2620266e-08 -380.38488 0 Loop time of 2.05385 on 1 procs for 638 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 = -380.384883546 -380.384883547 -380.384883547 Force two-norm initial, final = 8.76131e-05 2.65772e-11 Force max component initial, final = 3.55205e-05 1.97579e-11 Final line search alpha, max atom move = 1 1.97579e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8153 | 1.8153 | 1.8153 | 0.0 | 88.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044124 | 0.044124 | 0.044124 | 0.0 | 2.15 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.04 Other | | 0.1935 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11759 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11759 -380.38488 -380.38488 0.0039043037 0.0096538965 0.00052267229 0.0015363422 -380.38488 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 11759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11759 -380.38488 -380.38488 0.0039043037 0.0096538965 0.00052267229 0.0015363422 -380.38488 0 11800 -380.38488 -380.38488 0.003790113 0.0040494942 -0.0019781889 0.0092990339 -380.38488 0 11900 -380.38488 -380.38488 0.00014827328 -0.0021583516 0.0028528796 -0.00024970815 -380.38488 0 12000 -380.38488 -380.38488 0.00013691335 0.0006077793 -0.00039369272 0.00019665349 -380.38488 0 12100 -380.38488 -380.38488 -4.0591834e-05 -6.9501688e-05 -4.9300544e-05 -2.9732713e-06 -380.38488 0 12200 -380.38488 -380.38488 2.4372455e-09 2.0731553e-09 -1.5224496e-08 2.0463077e-08 -380.38488 0 12257 -380.38488 -380.38488 2.5876442e-09 1.7956816e-08 -4.017722e-09 -6.176162e-09 -380.38488 0 Loop time of 1.31425 on 1 procs for 498 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 = -380.384883782 -380.384883783 -380.384883783 Force two-norm initial, final = 8.414e-05 2.20015e-11 Force max component initial, final = 3.5874e-05 1.56845e-11 Final line search alpha, max atom move = 1 1.56845e-11 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.218 | 1.218 | 1.218 | 0.0 | 92.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019616 | 0.019616 | 0.019616 | 0.0 | 1.49 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.04 Other | | 0.07593 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12257 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12257 -380.38488 -380.38488 -0.0044217251 -0.010529356 -0.00023939116 -0.0024964279 -380.38488 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 12257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12257 -380.38488 -380.38488 -0.0044217251 -0.010529356 -0.00023939116 -0.0024964279 -380.38488 0 12300 -380.38488 -380.38488 0.00059643875 0.0061477435 0.00063076025 -0.0049891875 -380.38488 0 12400 -380.38488 -380.38488 0.00056557652 0.00016969134 0.00061247515 0.00091456307 -380.38488 0 12500 -380.38488 -380.38488 1.4528631e-06 2.5608593e-06 -3.5046965e-07 2.1481998e-06 -380.38488 0 12600 -380.38488 -380.38488 1.3710814e-08 -8.1978771e-08 1.5507209e-07 -3.1960876e-08 -380.38488 0 12607 -380.38488 -380.38488 -3.5928923e-07 -6.7274546e-07 -2.8681735e-07 -1.1830489e-07 -380.38488 0 Loop time of 0.804194 on 1 procs for 350 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 = -380.384883576 -380.384883576 -380.384883576 Force two-norm initial, final = 4.29335e-05 6.49548e-10 Force max component initial, final = 1.81016e-05 5.87615e-10 Final line search alpha, max atom move = 1 5.87615e-10 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74855 | 0.74855 | 0.74855 | 0.0 | 93.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013491 | 0.013491 | 0.013491 | 0.0 | 1.68 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.04 Other | | 0.04173 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12607 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12607 -380.38488 -380.38488 0.00056810868 0.00098130793 -0.00027553394 0.00099855205 -380.38488 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 12607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12607 -380.38488 -380.38488 0.00056810868 0.00098130793 -0.00027553394 0.00099855205 -380.38488 0 12695 -380.38488 -380.38488 -0.0004456572 -0.00078424274 0.00021697548 -0.00076970433 -380.38488 0 Loop time of 0.289493 on 1 procs for 88 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.384883547 -380.384883547 -380.384883547 Force two-norm initial, final = 4.18125e-05 9.82135e-07 Force max component initial, final = 1.77648e-05 6.85004e-07 Final line search alpha, max atom move = 1 6.85004e-07 Iterations, force evaluations = 88 176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26438 | 0.26438 | 0.26438 | 0.0 | 91.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015409 | 0.015409 | 0.015409 | 0.0 | 5.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.03 Other | | 0.009619 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12695 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12695 -380.38488 -380.38488 0.003783147 0.0097728763 -0.00011778931 0.0016943542 -380.38488 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 12695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12695 -380.38488 -380.38488 0.003783147 0.0097728763 -0.00011778931 0.0016943542 -380.38488 0 12700 -380.38488 -380.38488 0.077618627 0.071451275 0.075842952 0.085561656 -380.38488 0 12800 -380.38488 -380.38488 -0.00043024268 -0.00019361639 -0.00042231267 -0.00067479897 -380.38488 0 12900 -380.38488 -380.38488 -2.8913029e-08 -3.8333201e-07 -3.3251406e-07 6.2910698e-07 -380.38488 0 13000 -380.38488 -380.38488 5.3147269e-08 5.9412014e-08 3.3617493e-08 6.64123e-08 -380.38488 0 Loop time of 1.185 on 1 procs for 305 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 = -380.384883697 -380.384883697 -380.384883697 Force two-norm initial, final = 4.27144e-05 8.38396e-11 Force max component initial, final = 1.76272e-05 5.80084e-11 Final line search alpha, max atom move = 1 5.80084e-11 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0871 | 1.0871 | 1.0871 | 0.0 | 91.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025021 | 0.025021 | 0.025021 | 0.0 | 2.11 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.01 Modify | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.03 Other | | 0.07241 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13000 -380.38488 -380.38488 -0.0023943263 -0.0063312229 0.00025114053 -0.0011028965 -380.38488 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 13000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13000 -380.38488 -380.38488 -0.0023943263 -0.0063312229 0.00025114053 -0.0011028965 -380.38488 0 13100 -380.38488 -380.38488 -1.0294996e-05 -7.8702665e-07 -3.538262e-05 5.2846593e-06 -380.38488 0 13200 -380.38488 -380.38488 -1.4295441e-07 -5.2244511e-07 6.8369104e-08 2.521277e-08 -380.38488 0 13300 -380.38488 -380.38488 1.1148574e-08 2.4325613e-08 -4.0250382e-08 4.9370492e-08 -380.38488 0 13319 -380.38488 -380.38488 -1.3663498e-09 1.1241235e-08 -4.6848525e-09 -1.0655431e-08 -380.38488 0 Loop time of 0.97928 on 1 procs for 319 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 = -380.3848836 -380.3848836 -380.3848836 Force two-norm initial, final = 2.16848e-05 1.46051e-11 Force max component initial, final = 8.86009e-06 9.81875e-12 Final line search alpha, max atom move = 1 9.81875e-12 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90634 | 0.90634 | 0.90634 | 0.0 | 92.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013575 | 0.013575 | 0.013575 | 0.0 | 1.39 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.04 Other | | 0.05892 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13319 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13319 -380.38488 -380.38488 -0.0018644134 -0.0042435115 8.0092966e-05 -0.0014298216 -380.38488 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 13319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13319 -380.38488 -380.38488 -0.0018644134 -0.0042435115 8.0092966e-05 -0.0014298216 -380.38488 0 13400 -380.38488 -380.38488 0.0021151354 0.0020444468 0.0017841117 0.0025168477 -380.38488 0 13500 -380.38488 -380.38488 3.2298051e-06 -3.1748363e-06 -1.3656332e-05 2.6520583e-05 -380.38488 0 13600 -380.38488 -380.38488 -1.1667132e-08 6.7459109e-09 -3.0146446e-08 -1.160086e-08 -380.38488 0 13700 -380.38488 -380.38488 8.1907298e-10 2.0209316e-09 -1.3180212e-09 1.7543085e-09 -380.38488 0 13752 -380.38488 -380.38488 1.5433992e-09 3.0374206e-09 -1.8359346e-10 1.7763704e-09 -380.38488 0 Loop time of 0.894235 on 1 procs for 433 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 = -380.384883547 -380.384883547 -380.384883547 Force two-norm initial, final = 2.12459e-05 3.47239e-12 Force max component initial, final = 8.77274e-06 2.65306e-12 Final line search alpha, max atom move = 1 2.65306e-12 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82619 | 0.82619 | 0.82619 | 0.0 | 92.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016665 | 0.016665 | 0.016665 | 0.0 | 1.86 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.05 Other | | 0.05084 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13752 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13752 -380.38488 -380.38488 -0.00082078864 -0.001750216 0.00013930324 -0.00085145315 -380.38488 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 13752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13752 -380.38488 -380.38488 -0.00082078864 -0.001750216 0.00013930324 -0.00085145315 -380.38488 0 13800 -380.38488 -380.38488 -0.00018780701 -0.0021181779 0.0011844775 0.00037027936 -380.38488 0 13900 -380.38488 -380.38488 -2.8192619e-05 -5.5784267e-05 -2.4322242e-05 -4.47135e-06 -380.38488 0 14000 -380.38488 -380.38488 1.242135e-08 2.9825406e-08 5.0834026e-08 -4.3395382e-08 -380.38488 0 14049 -380.38488 -380.38488 3.097669e-09 -2.3948665e-09 2.2015736e-08 -1.0327862e-08 -380.38488 0 Loop time of 0.551977 on 1 procs for 297 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.384883539 -380.384883539 -380.384883539 Force two-norm initial, final = 2.09527e-05 2.18716e-11 Force max component initial, final = 8.8375e-06 1.92298e-11 Final line search alpha, max atom move = 1 1.92298e-11 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50147 | 0.50147 | 0.50147 | 0.0 | 90.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012124 | 0.012124 | 0.012124 | 0.0 | 2.20 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.06 Other | | 0.03799 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14049 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14049 -380.38488 -380.38488 0.00028743088 0.00079688965 0.00014654388 -8.1140884e-05 -380.38488 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 14049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14049 -380.38488 -380.38488 0.00028743088 0.00079688965 0.00014654388 -8.1140884e-05 -380.38488 0 14100 -380.38488 -380.38488 0.00066999597 0.00030518563 0.0040943896 -0.0023895874 -380.38488 0 14200 -380.38488 -380.38488 -1.4521414e-05 -0.00031796165 0.00011167733 0.00016272007 -380.38488 0 14257 -380.38488 -380.38488 -3.0553997e-06 1.2806675e-06 -1.5962749e-06 -8.8505917e-06 -380.38488 0 Loop time of 0.383702 on 1 procs for 208 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.384883576 -380.384883576 -380.384883576 Force two-norm initial, final = 2.0928e-05 1.64652e-08 Force max component initial, final = 8.9289e-06 7.73063e-09 Final line search alpha, max atom move = 1 7.73063e-09 Iterations, force evaluations = 208 416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34907 | 0.34907 | 0.34907 | 0.0 | 90.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082724 | 0.0082724 | 0.0082724 | 0.0 | 2.16 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.01 Modify | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.06 Other | | 0.02611 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14257 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14257 -380.38488 -380.38488 -0.00021127496 -0.00061383156 -3.0881847e-05 1.0888527e-05 -380.38488 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 14257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14257 -380.38488 -380.38488 -0.00021127496 -0.00061383156 -3.0881847e-05 1.0888527e-05 -380.38488 0 14300 -380.38488 -380.38488 -0.013846861 -0.0077400976 -0.0057520904 -0.028048394 -380.38488 0 14400 -380.38488 -380.38488 -4.5804605e-07 -4.0385267e-07 -4.2487292e-07 -5.4541255e-07 -380.38488 0 14500 -380.38488 -380.38488 -1.7739292e-08 7.5529232e-09 -7.0274957e-08 9.5041563e-09 -380.38488 0 14533 -380.38488 -380.38488 -1.1441437e-09 -1.5077661e-09 -7.7970319e-10 -1.1449617e-09 -380.38488 0 Loop time of 0.569572 on 1 procs for 276 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 = -380.384883552 -380.384883552 -380.384883552 Force two-norm initial, final = 1.04828e-05 2.91293e-12 Force max component initial, final = 4.47515e-06 1.31697e-12 Final line search alpha, max atom move = 1 1.31697e-12 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52578 | 0.52578 | 0.52578 | 0.0 | 92.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010746 | 0.010746 | 0.010746 | 0.0 | 1.89 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.05 Other | | 0.03269 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14533 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14533 -380.38488 -380.38488 -6.9686452e-05 -0.00016812579 -0.00011309038 7.2156809e-05 -380.38488 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 14533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14533 -380.38488 -380.38488 -6.9686452e-05 -0.00016812579 -0.00011309038 7.2156809e-05 -380.38488 0 14600 -380.38488 -380.38488 0.00011043632 0.00010011554 0.00011198576 0.00011920766 -380.38488 0 14700 -380.38488 -380.38488 4.079488e-07 -3.9560528e-07 1.4581101e-06 1.613416e-07 -380.38488 0 14800 -380.38488 -380.38488 -4.8723358e-09 -1.5469669e-09 1.7420505e-09 -1.4812091e-08 -380.38488 0 14806 -380.38488 -380.38488 -3.3746115e-08 -3.6497454e-08 -2.5573362e-08 -3.9167528e-08 -380.38488 0 Loop time of 0.483429 on 1 procs for 273 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -380.384883539 -380.384883539 -380.384883539 Force two-norm initial, final = 1.04476e-05 5.52739e-11 Force max component initial, final = 4.45335e-06 3.42112e-11 Final line search alpha, max atom move = 1 3.42112e-11 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44045 | 0.44045 | 0.44045 | 0.0 | 91.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010469 | 0.010469 | 0.010469 | 0.0 | 2.17 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.06 Other | | 0.03213 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14806 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.412 | 3.412 | 3.412 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14806 -380.38488 -380.38488 0.00021884257 0.00049973087 -9.0254019e-05 0.00024705086 -380.38488 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: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 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 : 14806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.537 | 4.537 | 4.537 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14806 -380.38488 -380.38488 0.00021884257 0.00049973087 -9.0254019e-05 0.00024705086 -380.38488 0 14900 -380.38488 -380.38488 2.7824467e-06 4.6590647e-05 1.1831024e-05 -5.007433e-05 -380.38488 0 15000 -380.38488 -380.38488 -1.985031e-07 -1.8198806e-07 -2.7857392e-07 -1.3494732e-07 -380.38488 0 15044 -380.38488 -380.38488 -5.3247222e-09 -1.2765777e-09 -6.4238962e-09 -8.2736927e-09 -380.38488 0 Loop time of 0.515033 on 1 procs for 238 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 = -380.384883538 -380.384883538 -380.384883538 Force two-norm initial, final = 1.04551e-05 1.03129e-11 Force max component initial, final = 4.43186e-06 7.22673e-12 Final line search alpha, max atom move = 1 7.22673e-12 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45619 | 0.45619 | 0.45619 | 0.0 | 88.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031059 | 0.031059 | 0.031059 | 0.0 | 6.03 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.05 Other | | 0.0275 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5955 ave 5955 max 5955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35870 ave 35870 max 35870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35870 Ave neighs/atom = 309.224 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:42 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 ***********************************************************